Merged develop manually

* and_condition_impl::combine_equal - Remove UB container modification.

The container is modified while iterating it.
Switched to indexed based iteration to avoid UB.

* Update condition.cpp

Sorry missed this line.

.gitignore

@@ -11,4 +11,5 @@ Testing/
 include/cif++/exports.hpp
 docs/api
 docs/conf.py
-build_ci/
+build_ci/
+data/components.cif

CMakeLists.txt

@@ -11,24 +11,28 @@
 # this list of conditions and the following disclaimer in the documentation
 # and/or other materials provided with the distribution.
 
-# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
-# ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
-# WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
-# DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
-# ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
-# (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
-# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
-# ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
-# (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
-# SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+# AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+# IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+# DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE
+# FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+# DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+# SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+# OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+# OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 
-cmake_minimum_required(VERSION 3.16)
+cmake_minimum_required(VERSION 3.23)
 
 # set the project name
-project(libcifpp VERSION 6.0.0 LANGUAGES CXX)
+project(
+	libcifpp
+	VERSION 8.0.0
+	LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
 
+include(FindAtomic)
 include(CheckFunctionExists)
 include(CheckIncludeFiles)
 include(CheckLibraryExists)
@@ -39,9 +43,10 @@ include(CTest)
 include(FetchContent)
 include(ExternalProject)
 
-set(CXX_EXTENSIONS OFF)
-set(CMAKE_CXX_STANDARD 20)
-set(CMAKE_CXX_STANDARD_REQUIRED ON)
+# FindBoost, take care of it now.
+if(CMAKE_VERSION VERSION_GREATER_EQUAL 3.30)
+	cmake_policy(SET CMP0167 NEW)
+endif()
 
 # When building with ninja-multiconfig, build both debug and release by default
 if(CMAKE_GENERATOR STREQUAL "Ninja Multi-Config")
@@ -50,7 +55,9 @@ if(CMAKE_GENERATOR STREQUAL "Ninja Multi-Config")
 endif()
 
 if("${CMAKE_CXX_COMPILER_ID}" STREQUAL "GNU")
-	set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wall -Wextra -Wno-unused-parameter -Wno-missing-field-initializers")
+	set(CMAKE_CXX_FLAGS
+		"${CMAKE_CXX_FLAGS} -Wall -Wextra -Wno-unused-parameter -Wno-missing-field-initializers"
+	)
 elseif(MSVC)
 	set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} /W4")
 endif()
@@ -66,22 +73,26 @@ if(NOT(BUILD_FOR_CCP4 AND WIN32))
 	option(BUILD_SHARED_LIBS "Build a shared library instead of a static one" OFF)
 endif()
 
-if(BUILD_FOR_CCP4)
-	unset(CIFPP_DOWNLOAD_CCD)
-	unset(CIFPP_INSTALL_UPDATE_SCRIPT)
-else()
+if(PROJECT_IS_TOP_LEVEL AND NOT BUILD_FOR_CCP4)
 	# Lots of code depend on the availability of the components.cif file
-	option(CIFPP_DOWNLOAD_CCD "Download the CCD file components.cif during installation" ON)
+	option(CIFPP_DOWNLOAD_CCD
+		"Download the CCD file components.cif during installation" ON)
 
 	# An optional cron script can be installed to keep the data files up-to-date
 	if(UNIX AND NOT APPLE)
-		option(CIFPP_INSTALL_UPDATE_SCRIPT "Install the script to update CCD and dictionary files" ON)
+		option(CIFPP_INSTALL_UPDATE_SCRIPT
+			"Install the script to update CCD and dictionary files" ON)
 	endif()
+else()
+	unset(CIFPP_DOWNLOAD_CCD)
+	unset(CIFPP_INSTALL_UPDATE_SCRIPT)
 endif()
 
-# When CCP4 is sourced in the environment, we can recreate the symmetry operations table
+# When CCP4 is sourced in the environment, we can recreate the symmetry
+# operations table
 if(EXISTS "$ENV{CCP4}/lib/data/syminfo.lib")
-	option(CIFPP_RECREATE_SYMOP_DATA "Recreate SymOp data table in case it is out of date" ON)
+	option(CIFPP_RECREATE_SYMOP_DATA
+		"Recreate SymOp data table in case it is out of date" ON)
 endif()
 
 # CCP4 build
@@ -117,6 +128,7 @@ if(WIN32)
 		add_definitions(-D _WIN32_WINNT=0x0501)
 	endif()
 
+	# Man, this is 2024 we're living in...
 	add_definitions(-DNOMINMAX)
 
 	# We do not want to write an export file for all our symbols...
@@ -128,6 +140,7 @@ if(MSVC)
 	add_compile_options(/permissive- /bigobj)
 	add_link_options(/NODEFAULTLIB:library)
 
+	# This is dubious...
 	if(BUILD_SHARED_LIBS)
 		set(CMAKE_MSVC_RUNTIME_LIBRARY "MultiThreaded$<$<CONFIG:Debug>:Debug>DLL")
 	else()
@@ -138,23 +151,30 @@ endif()
 # Libraries
 
 # Start by finding out if std:regex is usable. Note that the current
-# implementation in GCC is not acceptable, it crashes on long lines.
-# The implementation in libc++ (clang) and MSVC seem to be OK.
-check_cxx_source_compiles("
+# implementation in GCC is not acceptable, it crashes on long lines. The
+# implementation in libc++ (clang) and MSVC seem to be OK.
+check_cxx_source_compiles(
+	"
 #include <iostream>
 #ifndef __GLIBCXX__
 #error
 #endif
-int main(int argc, char *argv[]) { return 0; }" GXX_LIBSTDCPP)
+int main(int argc, char *argv[]) { return 0; }"
+	GXX_LIBSTDCPP)
 
 if(GXX_LIBSTDCPP)
-	message(STATUS "Testing for known regex bug, since you're using GNU libstdc++")
+	message(
+		STATUS "Testing for known regex bug, since you're using GNU libstdc++")
 
 	try_run(STD_REGEX_RUNNING STD_REGEX_COMPILING
-		${CMAKE_CURRENT_BINARY_DIR}/test ${PROJECT_SOURCE_DIR}/cmake/test-rx.cpp)
+		${CMAKE_CURRENT_BINARY_DIR}/test
+		${CMAKE_CURRENT_SOURCE_DIR}/cmake/test-rx.cpp)
 
 	if(STD_REGEX_RUNNING STREQUAL FAILED_TO_RUN)
-		message(STATUS "You are probably trying to compile using the g++ standard library which contains a crashing std::regex implementation. Will use boost::regex instead")
+		message(
+			STATUS
+			"You are probably trying to compile using the g++ standard library which contains a crashing std::regex implementation. Will use boost::regex instead"
+		)
 
 		find_package(Boost 1.80 QUIET COMPONENTS regex)
 
@@ -164,8 +184,7 @@ if(GXX_LIBSTDCPP)
 			FetchContent_Declare(
 				boost-rx
 				GIT_REPOSITORY https://github.com/boostorg/regex
-				GIT_TAG boost-1.83.0
-			)
+				GIT_TAG boost-1.83.0)
 
 			FetchContent_MakeAvailable(boost-rx)
 		endif()
@@ -174,13 +193,9 @@ if(GXX_LIBSTDCPP)
 	endif()
 endif()
 
-set(CMAKE_THREAD_PREFER_PTHREAD)
-set(THREADS_PREFER_PTHREAD_FLAG)
-find_package(Threads)
-
 if(MSVC)
-	# Avoid linking the shared library of zlib
-	# Search ZLIB_ROOT first if it is set.
+	# Avoid linking the shared library of zlib Search ZLIB_ROOT first if it is
+	# set.
 	if(ZLIB_ROOT)
 		set(_ZLIB_SEARCH_ROOT PATHS ${ZLIB_ROOT} NO_DEFAULT_PATH)
 		list(APPEND _ZLIB_SEARCHES _ZLIB_SEARCH_ROOT)
@@ -190,8 +205,7 @@ if(MSVC)
 	set(_ZLIB_x86 "(x86)")
 	set(_ZLIB_SEARCH_NORMAL
 		PATHS "[HKEY_LOCAL_MACHINE\\SOFTWARE\\GnuWin32\\Zlib;InstallPath]"
-		"$ENV{ProgramFiles}/zlib"
-		"$ENV{ProgramFiles${_ZLIB_x86}}/zlib")
+		"$ENV{ProgramFiles}/zlib" "$ENV{ProgramFiles${_ZLIB_x86}}/zlib")
 	unset(_ZLIB_x86)
 	list(APPEND _ZLIB_SEARCHES _ZLIB_SEARCH_NORMAL)
 
@@ -200,131 +214,152 @@ if(MSVC)
 	endif()
 
 	foreach(search ${_ZLIB_SEARCHES})
-		find_library(ZLIB_LIBRARY NAMES zlibstatic NAMES_PER_DIR ${${search}} PATH_SUFFIXES lib)
+		find_library(
+			ZLIB_LIBRARY
+			NAMES zlibstatic NAMES_PER_DIR ${${search}}
+			PATH_SUFFIXES lib)
 	endforeach()
 endif()
 
-find_package(ZLIB REQUIRED)
+find_package(ZLIB QUIET)
+find_package(Threads)
 
-# Using Eigen3 is a bit of a thing. We don't want to build it completely since we
-# only need a couple of header files. Nothing special. But often, eigen3 is already
-# installed and then we prefer that.
+if(NOT ZLIB_FOUND)
+	message(FATAL_ERROR "The zlib development files were not found you this system, please install them and try again (hint: on debian/ubuntu use apt-get install zlib1g-dev)")
+endif()
+
+# Using Eigen3 is a bit of a thing. We don't want to build it completely since
+# we only need a couple of header files. Nothing special. But often, eigen3 is
+# already installed and then we prefer that.
 find_package(Eigen3 3.4 QUIET)
 
 if(Eigen3_FOUND AND TARGET Eigen3::Eigen)
-	get_target_property(EIGEN_INCLUDE_DIR Eigen3::Eigen INTERFACE_INCLUDE_DIRECTORIES)
+	get_target_property(EIGEN_INCLUDE_DIR Eigen3::Eigen
+		INTERFACE_INCLUDE_DIRECTORIES)
 else()
-	# Create a private copy of eigen3 and populate it only, no need to build
-	FetchContent_Declare(
-		my-eigen3
+	# Use ExternalProject since FetchContent always tries to install the result...
+	ExternalProject_Add(my-eigen3
 		GIT_REPOSITORY https://gitlab.com/libeigen/eigen.git
 		GIT_TAG 3.4.0
-	)
-
-	FetchContent_GetProperties(my-eigen3)
-
-	if(NOT my-eigen3_POPULATED)
-		FetchContent_Populate(my-eigen3)
-	endif()
-
-	set(EIGEN_INCLUDE_DIR ${my-eigen3_SOURCE_DIR})
+		INSTALL_COMMAND "")
+	
+	ExternalProject_Get_Property(my-eigen3 SOURCE_DIR)
+	set(EIGEN_INCLUDE_DIR ${SOURCE_DIR})
 endif()
 
-include(FindFilesystem)
-list(APPEND CIFPP_REQUIRED_LIBRARIES ${STDCPPFS_LIBRARY})
-
-include(FindAtomic)
-list(APPEND CIFPP_REQUIRED_LIBRARIES ${STDCPPATOMIC_LIBRARY})
-
 # Create a revision file, containing the current git version info
 include(VersionString)
-write_version_header(${PROJECT_SOURCE_DIR}/src/ LIB_NAME "LibCIFPP")
+write_version_header(${CMAKE_CURRENT_SOURCE_DIR}/src/ LIB_NAME "LibCIFPP")
 
 # SymOp data table
 if(CIFPP_RECREATE_SYMOP_DATA)
 	# The tool to create the table
-	add_executable(symop-map-generator "${PROJECT_SOURCE_DIR}/src/symop-map-generator.cpp")
+	add_executable(symop-map-generator
+		"${CMAKE_CURRENT_SOURCE_DIR}/src/symop-map-generator.cpp")
+
+	target_compile_features(symop-map-generator PUBLIC cxx_std_20)
 
 	add_custom_command(
-		OUTPUT ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
-		COMMAND $<TARGET_FILE:symop-map-generator> $ENV{CLIBD}/syminfo.lib $ENV{CLIBD}/symop.lib ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
-	)
+		OUTPUT ${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
+		COMMAND
+		$<TARGET_FILE:symop-map-generator> $ENV{CLIBD}/syminfo.lib
+		$ENV{CLIBD}/symop.lib ${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp)
 
 	add_custom_target(
-		OUTPUT ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
-		DEPENDS symop-map-generator "$ENV{CLIBD}/syminfo.lib" "$ENV{CLIBD}/symop.lib"
-	)
+		OUTPUT
+		${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
+		DEPENDS symop-map-generator "$ENV{CLIBD}/syminfo.lib"
+		"$ENV{CLIBD}/symop.lib")
 endif()
 
 # Sources
 set(project_sources
-	${PROJECT_SOURCE_DIR}/src/category.cpp
-	${PROJECT_SOURCE_DIR}/src/condition.cpp
-	${PROJECT_SOURCE_DIR}/src/datablock.cpp
-	${PROJECT_SOURCE_DIR}/src/dictionary_parser.cpp
-	${PROJECT_SOURCE_DIR}/src/file.cpp
-	${PROJECT_SOURCE_DIR}/src/item.cpp
-	${PROJECT_SOURCE_DIR}/src/parser.cpp
-	${PROJECT_SOURCE_DIR}/src/row.cpp
-	${PROJECT_SOURCE_DIR}/src/validate.cpp
-	${PROJECT_SOURCE_DIR}/src/text.cpp
-	${PROJECT_SOURCE_DIR}/src/utilities.cpp
-
-	${PROJECT_SOURCE_DIR}/src/atom_type.cpp
-	${PROJECT_SOURCE_DIR}/src/compound.cpp
-	${PROJECT_SOURCE_DIR}/src/point.cpp
-	${PROJECT_SOURCE_DIR}/src/symmetry.cpp
-
-	${PROJECT_SOURCE_DIR}/src/model.cpp
-
-	${PROJECT_SOURCE_DIR}/src/pdb/cif2pdb.cpp
-	${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif.cpp
-	${PROJECT_SOURCE_DIR}/src/pdb/pdb_record.hpp
-	${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.hpp
-	${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/category.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/condition.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/datablock.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/dictionary_parser.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/file.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/item.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/parser.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/row.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/validate.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/text.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/utilities.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/atom_type.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/compound.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/point.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/symmetry.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/model.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/cif2pdb.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb_record.hpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.hpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/reconstruct.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/validate-pdbx.cpp
 )
 
 set(project_headers
-	${PROJECT_SOURCE_DIR}/include/cif++.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/utilities.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/item.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/datablock.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/file.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/validate.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/iterator.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/parser.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/forward_decl.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/dictionary_parser.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/condition.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/category.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/row.hpp
-
-	${PROJECT_SOURCE_DIR}/include/cif++/atom_type.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/compound.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/point.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/symmetry.hpp
-
-	${PROJECT_SOURCE_DIR}/include/cif++/model.hpp
-
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb.hpp
-
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb/cif2pdb.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb/io.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb/pdb2cif.hpp
-	${PROJECT_SOURCE_DIR}/include/cif++/pdb/tls.hpp
+	include/cif++.hpp
+	include/cif++/atom_type.hpp
+	include/cif++/category.hpp
+	include/cif++/compound.hpp
+	include/cif++/condition.hpp
+	include/cif++/datablock.hpp
+	include/cif++/dictionary_parser.hpp
+	include/cif++/exports.hpp
+	include/cif++/file.hpp
+	include/cif++/format.hpp
+	include/cif++/forward_decl.hpp
+	include/cif++/gzio.hpp
+	include/cif++/item.hpp
+	include/cif++/iterator.hpp
+	include/cif++/matrix.hpp
+	include/cif++/model.hpp
+	include/cif++/parser.hpp
+	include/cif++/pdb/cif2pdb.hpp
+	include/cif++/pdb.hpp
+	include/cif++/pdb/io.hpp
+	include/cif++/pdb/pdb2cif.hpp
+	include/cif++/pdb/tls.hpp
+	include/cif++/point.hpp
+	include/cif++/row.hpp
+	include/cif++/symmetry.hpp
+	include/cif++/text.hpp
+	include/cif++/utilities.hpp
+	include/cif++/validate.hpp
 )
 
-add_library(cifpp ${project_sources} ${project_headers} ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp)
+add_library(cifpp)
 add_library(cifpp::cifpp ALIAS cifpp)
 
+if(TARGET my-eigen3)
+	add_dependencies(cifpp my-eigen3)
+endif()
+
+target_sources(cifpp
+	PRIVATE ${project_sources}
+	${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
+	PUBLIC
+	FILE_SET cifpp_headers TYPE HEADERS
+	BASE_DIRS ${CMAKE_CURRENT_SOURCE_DIR}/include
+	FILES ${project_headers}
+)
+
+# The code now really requires C++20
+target_compile_features(cifpp PUBLIC cxx_std_20)
+
 set(CMAKE_DEBUG_POSTFIX d)
 set_target_properties(cifpp PROPERTIES DEBUG_POSTFIX "d")
 
-generate_export_header(cifpp EXPORT_FILE_NAME ${PROJECT_SOURCE_DIR}/include/cif++/exports.hpp)
+generate_export_header(cifpp EXPORT_FILE_NAME
+	${CMAKE_CURRENT_SOURCE_DIR}/include/cif++/exports.hpp)
 
 if(BOOST_REGEX)
-	target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1 BOOST_REGEX_STANDALONE=1)
-	get_target_property(BOOST_REGEX_INCLUDE_DIR Boost::regex INTERFACE_INCLUDE_DIRECTORIES)
+	target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1
+		BOOST_REGEX_STANDALONE=1)
+	get_target_property(BOOST_REGEX_INCLUDE_DIR Boost::regex
+		INTERFACE_INCLUDE_DIRECTORIES)
 endif()
 
 if(MSVC)
@@ -333,17 +368,13 @@ endif()
 
 set_target_properties(cifpp PROPERTIES POSITION_INDEPENDENT_CODE ON)
 
-target_include_directories(cifpp
-	PUBLIC
-	"$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include>"
+target_include_directories(
+	cifpp
+	PUBLIC "$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>"
 	"$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>"
-	PRIVATE
-	"${BOOST_REGEX_INCLUDE_DIR}"
-	"${EIGEN_INCLUDE_DIR}"
-)
+	PRIVATE "${BOOST_REGEX_INCLUDE_DIR}" "${EIGEN_INCLUDE_DIR}")
 
-target_link_libraries(cifpp
-	PUBLIC Threads::Threads ZLIB::ZLIB ${CIFPP_REQUIRED_LIBRARIES})
+target_link_libraries(cifpp PUBLIC Threads::Threads ZLIB::ZLIB $<$<TARGET_EXISTS:std::atomic>:std::atomic>)
 
 if(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
 	target_link_options(cifpp PRIVATE -undefined dynamic_lookup)
@@ -351,7 +382,7 @@ endif(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
 
 if(CIFPP_DOWNLOAD_CCD)
 	# download the components.cif file from CCD
-	set(COMPONENTS_CIF ${PROJECT_SOURCE_DIR}/rsrc/components.cif)
+	set(COMPONENTS_CIF ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/components.cif)
 
 	if(EXISTS ${COMPONENTS_CIF})
 		file(SIZE ${COMPONENTS_CIF} CCD_FILE_SIZE)
@@ -363,23 +394,30 @@ if(CIFPP_DOWNLOAD_CCD)
 	endif()
 
 	if(NOT EXISTS ${COMPONENTS_CIF})
-		# Since the file(DOWNLOAD) command in cmake does not use
-		# compression, we try to download the gzipped version and
-		# decompress it ourselves.
+		# Since the file(DOWNLOAD) command in cmake does not use compression, we try
+		# to download the gzipped version and decompress it ourselves.
 		find_program(GUNZIP gunzip)
 
 		if(WIN32 OR GUNZIP STREQUAL "GUNZIP-NOTFOUND")
-			file(DOWNLOAD https://files.wwpdb.org/pub/pdb/data/monomers/components.cif ${COMPONENTS_CIF}
-				SHOW_PROGRESS STATUS CCD_FETCH_STATUS)
+			file(
+				DOWNLOAD https://files.wwpdb.org/pub/pdb/data/monomers/components.cif
+				${COMPONENTS_CIF}
+				SHOW_PROGRESS
+				STATUS CCD_FETCH_STATUS)
 		else()
 			if(NOT EXISTS "${COMPONENTS_CIF}.gz")
-				file(DOWNLOAD https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz ${COMPONENTS_CIF}.gz
-					SHOW_PROGRESS STATUS CCD_FETCH_STATUS)
+				file(
+					DOWNLOAD
+					https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz
+					${COMPONENTS_CIF}.gz
+					SHOW_PROGRESS
+					STATUS CCD_FETCH_STATUS)
 			endif()
 
-			add_custom_command(OUTPUT ${COMPONENTS_CIF}
+			add_custom_command(
+				OUTPUT ${COMPONENTS_CIF}
 				COMMAND "${GUNZIP}" ${COMPONENTS_CIF}.gz
-				WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/rsrc/)
+				WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/)
 
 			add_custom_target(COMPONENTS ALL DEPENDS ${COMPONENTS_CIF})
 		endif()
@@ -388,41 +426,56 @@ if(CIFPP_DOWNLOAD_CCD)
 		list(POP_FRONT CCD_FETCH_STATUS CCD_FETCH_STATUS_CODE)
 
 		if(CCD_FETCH_STATUS_CODE)
-			message(FATAL_ERROR "Error trying to download CCD file: ${CCD_FETCH_STATUS}")
+			message(
+				FATAL_ERROR "Error trying to download CCD file: ${CCD_FETCH_STATUS}")
 		endif()
 	endif()
 endif()
 
 # Installation directories
 if(BUILD_FOR_CCP4)
-	set(CIFPP_DATA_DIR "$ENV{CCP4}/share/libcifpp" CACHE PATH "Directory where dictionary and other static data is stored")
+	set(CIFPP_DATA_DIR
+		"$ENV{CCP4}/share/libcifpp"
+		CACHE PATH "Directory where dictionary and other static data is stored")
 else()
-	set(CIFPP_DATA_DIR "${CMAKE_INSTALL_FULL_DATADIR}/libcifpp" CACHE PATH "Directory where dictionary and other static data is stored")
+	set(CIFPP_DATA_DIR
+		"${CMAKE_INSTALL_FULL_DATADIR}/libcifpp"
+		CACHE PATH "Directory where dictionary and other static data is stored")
 endif()
 
-target_compile_definitions(cifpp PUBLIC DATA_DIR="${CIFPP_DATA_DIR}")
+if(CIFPP_DATA_DIR)
+	target_compile_definitions(cifpp PUBLIC DATA_DIR="${CIFPP_DATA_DIR}")
+	set_target_properties(cifpp PROPERTIES CIFPP_DATA_DIR ${CIFPP_DATA_DIR})
+endif()
+
+if(NOT PROJECT_IS_TOP_LEVEL)
+	set(CIFPP_SHARE_DIR ${CIFPP_DATA_DIR} PARENT_SCOPE)
+endif()
 
 if(UNIX AND NOT BUILD_FOR_CCP4)
 	if("${CMAKE_INSTALL_PREFIX}" STREQUAL "/usr/local")
-		set(CIFPP_CACHE_DIR "/var/cache/libcifpp" CACHE PATH "The directory where downloaded data files are stored")
+		set(CIFPP_CACHE_DIR
+			"/var/cache/libcifpp"
+			CACHE PATH "The directory where downloaded data files are stored")
 	else()
-		set(CIFPP_CACHE_DIR "${CMAKE_INSTALL_FULL_LOCALSTATEDIR}/cache/libcifpp" CACHE PATH "The directory where downloaded data files are stored")
+		set(CIFPP_CACHE_DIR
+			"${CMAKE_INSTALL_FULL_LOCALSTATEDIR}/cache/libcifpp"
+			CACHE PATH "The directory where downloaded data files are stored")
 	endif()
 
 	target_compile_definitions(cifpp PUBLIC CACHE_DIR="${CIFPP_CACHE_DIR}")
 
-	set(CIFPP_ETC_DIR "${CMAKE_INSTALL_FULL_SYSCONFDIR}" CACHE PATH "The directory where the update configuration file is stored")
+	set(CIFPP_ETC_DIR
+		"${CMAKE_INSTALL_FULL_SYSCONFDIR}"
+		CACHE PATH "The directory where the update configuration file is stored")
 else()
 	unset(CIFPP_CACHE_DIR)
 endif()
 
 # Install rules
 install(TARGETS cifpp
-	EXPORT cifpp-targets
-	ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
-	LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
-	RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
-	INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+	EXPORT cifpp
+	FILE_SET cifpp_headers DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 
 if(MSVC AND BUILD_SHARED_LIBS)
 	install(
@@ -437,154 +490,91 @@ file(GLOB OLD_CONFIG_FILES
 	${CMAKE_INSTALL_FULL_LIBDIR}/cmake/cifpp/cifppTargets*.cmake)
 
 if(OLD_CONFIG_FILES)
-	message(STATUS "Installation will remove old config files: ${OLD_CONFIG_FILES}")
+	message(
+		STATUS "Installation will remove old config files: ${OLD_CONFIG_FILES}")
 	install(CODE "file(REMOVE ${OLD_CONFIG_FILES})")
 endif()
 
-install(EXPORT cifpp-targets
-	FILE "cifpp-targets.cmake"
+install(EXPORT cifpp
 	NAMESPACE cifpp::
-	DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp
-)
+	FILE "cifpp-targets.cmake"
+	DESTINATION lib/cmake/cifpp)
 
 install(
-	DIRECTORY include/cif++
-	DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
-	COMPONENT Devel
-)
+	FILES ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
+	${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
+	${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ma.dic
+	DESTINATION ${CMAKE_INSTALL_DATADIR}/libcifpp)
 
-install(
-	FILES include/cif++.hpp
-	DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
-	COMPONENT Devel
-)
-
-install(FILES
-	${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
-	${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
-	${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic
-	${COMPONENTS_CIF}
-	DESTINATION ${CIFPP_DATA_DIR}
-)
-
-if(CIFPP_CACHE_DIR)
-	install(FILES
-		${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
-		${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
-		${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic
-		${COMPONENTS_CIF}
-		DESTINATION ${CIFPP_CACHE_DIR}
-	)
+if(CIFPP_DATA_DIR AND CIFPP_DOWNLOAD_CCD)
+	install(FILES ${COMPONENTS_CIF}
+		DESTINATION ${CMAKE_INSTALL_DATADIR}/libcifpp)
 endif()
 
-set(CONFIG_TEMPLATE_FILE ${PROJECT_SOURCE_DIR}/cmake/cifpp-config.cmake.in)
+set(CONFIG_TEMPLATE_FILE ${CMAKE_CURRENT_SOURCE_DIR}/cmake/cifpp-config.cmake.in)
 
 configure_package_config_file(
-	${CONFIG_TEMPLATE_FILE}
-	${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake
-	INSTALL_DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp
-	PATH_VARS CIFPP_DATA_DIR
-)
+	${CONFIG_TEMPLATE_FILE} ${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake
+	INSTALL_DESTINATION lib/cmake/cifpp
+	PATH_VARS CIFPP_DATA_DIR)
 
-install(FILES
-	"${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake"
+install(
+	FILES "${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake"
 	"${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config-version.cmake"
-	DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp
-	COMPONENT Devel
-)
+	DESTINATION lib/cmake/cifpp)
 
-set_target_properties(cifpp PROPERTIES
-	VERSION ${PROJECT_VERSION}
+set_target_properties(
+	cifpp
+	PROPERTIES VERSION ${PROJECT_VERSION}
 	SOVERSION "${PROJECT_VERSION_MAJOR}.${PROJECT_VERSION_MINOR}"
 	INTERFACE_cifpp_MAJOR_VERSION ${PROJECT_VERSION_MAJOR})
 
-set_property(TARGET cifpp APPEND PROPERTY
-	COMPATIBLE_INTERFACE_STRING cifpp_MAJOR_VERSION
-)
+set_property(
+	TARGET cifpp
+	APPEND
+	PROPERTY COMPATIBLE_INTERFACE_STRING cifpp_MAJOR_VERSION)
 
 write_basic_package_version_file(
 	"${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config-version.cmake"
 	VERSION ${PROJECT_VERSION}
-	COMPATIBILITY AnyNewerVersion
-)
+	COMPATIBILITY AnyNewerVersion)
 
-if(BUILD_TESTING)
-	# We're using the older version 2 of Catch2
-	FetchContent_Declare(
-		Catch2
-		GIT_REPOSITORY https://github.com/catchorg/Catch2.git
-		GIT_TAG v2.13.9
-	)
-
-	FetchContent_MakeAvailable(Catch2)
-
-	list(APPEND CIFPP_tests
-		unit-v2
-		unit-3d
-		format
-		model
-		rename-compound
-		sugar
-		spinner
-	)
-
-	foreach(CIFPP_TEST IN LISTS CIFPP_tests)
-		set(CIFPP_TEST "${CIFPP_TEST}-test")
-		set(CIFPP_TEST_SOURCE "${CMAKE_CURRENT_SOURCE_DIR}/test/${CIFPP_TEST}.cpp")
-
-		add_executable(${CIFPP_TEST} ${CIFPP_TEST_SOURCE} "${CMAKE_CURRENT_SOURCE_DIR}/test/test-main.cpp")
-
-		target_link_libraries(${CIFPP_TEST} PRIVATE Threads::Threads cifpp::cifpp Catch2::Catch2)
-		target_include_directories(${CIFPP_TEST} PRIVATE "${EIGEN_INCLUDE_DIR}")
-
-		if(MSVC)
-			# Specify unwind semantics so that MSVC knowns how to handle exceptions
-			target_compile_options(${CIFPP_TEST} PRIVATE /EHsc)
-		endif()
-
-		add_custom_target("run-${CIFPP_TEST}" DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch ${CIFPP_TEST})
-
-		add_custom_command(
-			OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch
-			COMMAND $<TARGET_FILE:${CIFPP_TEST}> --data-dir ${CMAKE_CURRENT_SOURCE_DIR}/test)
-
-		add_test(NAME ${CIFPP_TEST}
-			COMMAND $<TARGET_FILE:${CIFPP_TEST}> --data-dir ${CMAKE_CURRENT_SOURCE_DIR}/test)
-	endforeach()
+if(BUILD_TESTING AND PROJECT_IS_TOP_LEVEL)
+	add_subdirectory(test)
 endif()
 
 # Optionally install the update scripts for CCD and dictionary files
 if(CIFPP_INSTALL_UPDATE_SCRIPT)
-	if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux" OR ${CMAKE_SYSTEM_NAME} STREQUAL "GNU")
-		if("${CMAKE_INSTALL_PREFIX}" STREQUAL "/usr/local")
-			set(CIFPP_CRON_DIR "/etc/cron.weekly" CACHE PATH "The cron directory, for the update script")
-		else()
-			set(CIFPP_CRON_DIR "${CIFPP_ETC_DIR}/cron.weekly" CACHE PATH "The cron directory, for the update script")
-		endif()
-	elseif(${CMAKE_SYSTEM_NAME} STREQUAL "FreeBSD")
-		set(CIFPP_CRON_DIR "${CIFPP_ETC_DIR}/periodic/weekly" CACHE PATH "The cron directory, for the update script")
+	configure_file(${CMAKE_CURRENT_SOURCE_DIR}/tools/update-libcifpp-data.in
+		update-libcifpp-data @ONLY)
+
+	if(${CMAKE_SYSTEM_NAME} STREQUAL "Linux" OR
+		${CMAKE_SYSTEM_NAME} STREQUAL "GNU" OR
+		${CMAKE_SYSTEM_NAME} STREQUAL "FreeBSD")
+		install(
+			FILES ${CMAKE_CURRENT_BINARY_DIR}/update-libcifpp-data
+			DESTINATION ${CMAKE_INSTALL_SYSCONFDIR}/cron.weekly
+			PERMISSIONS OWNER_EXECUTE OWNER_READ GROUP_EXECUTE GROUP_READ WORLD_EXECUTE
+			WORLD_READ)
 	else()
 		message(FATAL_ERROR "Don't know where to install the update script")
 	endif()
 
-	configure_file(${PROJECT_SOURCE_DIR}/tools/update-libcifpp-data.in update-libcifpp-data @ONLY)
-	install(
-		FILES ${CMAKE_CURRENT_BINARY_DIR}/update-libcifpp-data
-		DESTINATION ${CIFPP_CRON_DIR}
-		PERMISSIONS OWNER_EXECUTE OWNER_READ GROUP_EXECUTE GROUP_READ WORLD_EXECUTE WORLD_READ
-	)
-
-	install(DIRECTORY DESTINATION ${CIFPP_CACHE_DIR})
-
 	# a config file, to make it complete
-	if(NOT EXISTS "${CIFPP_ETC_DIR}/libcifpp.conf")
-		file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.conf [[# Uncomment the next line to enable automatic updates
+	# install(DIRECTORY DESTINATION "${CMAKE_INSTALL_LOCALSTATEDIR}/libcifpp")
+	if(NOT EXISTS "${CMAKE_INSTALL_SYSCONFDIR}/libcifpp.conf")
+		file(
+			WRITE ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.conf
+			[[# Uncomment the next line to enable automatic updates
 # update=true
 ]])
-		install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.conf DESTINATION "${CIFPP_ETC_DIR}")
-		install(CODE "message(\"A configuration file has been written to ${CIFPP_ETC_DIR}/libcifpp.conf, please edit this file to enable automatic updates\")")
+		install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.conf
+			DESTINATION ${CMAKE_INSTALL_SYSCONFDIR})
+		install(
+			CODE "message(\"A configuration file has been written to ${CIFPP_ETC_DIR}/libcifpp.conf, please edit this file to enable automatic updates\")"
+		)
 
-		install(DIRECTORY DESTINATION "${CIFPP_ETC_DIR}/libcifpp/cache-update.d")
+		install(DIRECTORY DESTINATION ${CMAKE_INSTALL_SYSCONFDIR}/libcifpp/cache-update.d)
 	endif()
 
 	target_compile_definitions(cifpp PUBLIC CACHE_DIR="${CIFPP_CACHE_DIR}")
@@ -593,13 +583,3 @@ endif()
 if(BUILD_DOCUMENTATION)
 	add_subdirectory(docs)
 endif()
-
-set(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_CURRENT_SOURCE_DIR}/LICENSE")
-set(CPACK_SOURCE_TGZ ON)
-set(CPACK_SOURCE_TBZ2 OFF)
-set(CPACK_SOURCE_TXZ OFF)
-set(CPACK_SOURCE_TZ OFF)
-set(CPACK_SOURCE_IGNORE_FILES "/rsrc/components.cif;/build;/.vscode;/.git")
-set(CPACK_PACKAGE_FILE_NAME "${PROJECT_NAME}-${PROJECT_VERSION}")
-set(CPACK_SOURCE_PACKAGE_FILE_NAME ${CPACK_PACKAGE_FILE_NAME})
-include(CPack)

README.md

@@ -32,7 +32,7 @@ The documentation can be found at [github.io](https://pdb-redo.github.io/libcifp
 
 ## Synopsis
 
-```c++
+```cpp
 // A simple program counting residues with an OXT atom
 
 #include <filesystem>
@@ -52,7 +52,7 @@ int main(int argc, char *argv[])
 
     if (file.empty())
     {
-        std::cerr << "Empty file" << std::endl;
+        std::cerr << "Empty file\n";
         exit(1);
     }
 
@@ -66,8 +66,8 @@ int main(int argc, char *argv[])
     auto n = atom_site.count(cif::key("label_atom_id") == "OXT");
 
     std::cout << "File contains " << atom_site.size() << " atoms of which "
-              << n << (n == 1 ? " is" : " are") << " OXT" << std::endl
-              << "residues with an OXT are:" << std::endl;
+              << n << (n == 1 ? " is" : " are") << " OXT\n"
+              << "residues with an OXT are:\n";
 
     // Loop over all atoms with atom-id "OXT" and print out some info.
     // That info is extracted using structured binding in C++
@@ -76,7 +76,7 @@ int main(int argc, char *argv[])
                 cif::key("label_atom_id") == "OXT",
                 "label_asym_id", "label_comp_id", "label_seq_id"))
     {
-        std::cout << asym << ' ' << comp << ' ' << seqnr << std::endl;
+        std::cout << asym << ' ' << comp << ' ' << seqnr << '\n';
     }
 
     return 0;

changelog

@@ -1,3 +1,68 @@
+Version 8.0.0
+- A dictionary is for a datablock and a file can have
+  datablocks with differing dictionaries.
+
+Version 7.0.10
+- Deal with missing _entity.type in reconstructing mmCIF files
+- Replace code creating quaternions from rotation matrices
+  that might sometimes give incorrect results. Or at least,
+  the test code failed on this particular kind of code. Sometimes.
+- Fix reconstruction to build pdbx_nonpoly_scheme
+
+Version 7.0.9
+- Using cif::file::load_dictionary it is now possible to
+  load a dictionary along with its extensions in one go.
+  E.g. file.load_dictionary("mmcif_pdbx;dssp-extension")
+- Fix in compound factory to avoid errors with lower case
+  compound id's
+- Fix sac_parser's index to be case insensitive
+
+Version 7.0.8
+- Fix PDB Remark 3 parser
+- Added three way comparison for point
+
+Version 7.0.7
+- Set CIFPP_DATA_DIR on target cifpp for use in projects that include
+  libcifpp directly
+
+Version 7.0.6
+- Fix linking to std::atomic
+
+Version 7.0.5
+- Fix case where category index was not updated for updated value
+
+Version 7.0.4
+- Do not install headers and library in case we're not the top project
+
+Version 7.0.3
+- Fix installation, write exports.hpp again
+
+Version 7.0.2
+- Fix in testing error_code results.
+
+Version 7.0.1
+- Various reconstruction fixes
+- category order in output fixed
+- better implementation of constructors for file, datablock and category
+- small optimisation in iterator
+
+Version 7.0.0
+- Renaming many methods and parameters to be more
+  consistent with the mmCIF dictionaries.
+  (Most notably, item used to be called column or
+  tag sometimes).
+- validation_error is now a std::system_error error
+  value. The exception is gone.
+- Added repairSequenceInfo to repair invalid files
+
+Version 6.1.0
+- Add formula weight to entity in pdb2cif
+- Change order of categories inside a datablock to match order in file
+- Change default order to write out categories in a file based on
+  parent/child relationship
+- Added validate_pdbx and recover_pdbx
+- Fixed a serious bug in category_index when moving categories
+
 Version 6.0.0
 - Drop the use of CCP4's monomer library for compound information
 

cmake/FindFilesystem.cmake

@@ -1,75 +0,0 @@
-# Simplistic reimplementation of https://github.com/vector-of-bool/CMakeCM/blob/master/modules/FindFilesystem.cmake
-
-if(TARGET std::filesystem)
-	return()
-endif()
-
-cmake_minimum_required(VERSION 3.10)
-
-include(CMakePushCheckState)
-include(CheckIncludeFileCXX)
-include(CheckCXXSourceCompiles)
-
-cmake_push_check_state()
-
-check_include_file_cxx("filesystem" _CXX_FILESYSTEM_HAVE_HEADER)
-mark_as_advanced(_CXX_FILESYSTEM_HAVE_HEADER)
-
-set(code [[
-#include <cstdlib>
-#include <filesystem>
-
-int main() {
-	auto cwd = std::filesystem::current_path();
-	return EXIT_SUCCESS;
-}
-]])
-
-if(CMAKE_CXX_COMPILER_ID STREQUAL "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_LESS_EQUAL 8.4.0)
-	# >> https://stackoverflow.com/questions/63902528/program-crashes-when-filesystempath-is-destroyed
-	set(CXX_FILESYSTEM_NO_LINK_NEEDED 0)
-else()
-	# Check a simple filesystem program without any linker flags
-	check_cxx_source_compiles("${code}" CXX_FILESYSTEM_NO_LINK_NEEDED)
-endif()
-
-if(CXX_FILESYSTEM_NO_LINK_NEEDED)
-	set(_found 1)
-else()
-	set(prev_libraries ${CMAKE_REQUIRED_LIBRARIES})
-	# Add the libstdc++ flag
-	set(CMAKE_REQUIRED_LIBRARIES ${prev_libraries} -lstdc++fs)
-	check_cxx_source_compiles("${code}" CXX_FILESYSTEM_STDCPPFS_NEEDED)
-	set(_found ${CXX_FILESYSTEM_STDCPPFS_NEEDED})
-	if(NOT CXX_FILESYSTEM_STDCPPFS_NEEDED)
-		# Try the libc++ flag
-		set(CMAKE_REQUIRED_LIBRARIES ${prev_libraries} -lc++fs)
-		check_cxx_source_compiles("${code}" CXX_FILESYSTEM_CPPFS_NEEDED)
-		set(_found ${CXX_FILESYSTEM_CPPFS_NEEDED})
-	endif()
-endif()
-
-if(_found)
-	add_library(std::filesystem INTERFACE IMPORTED)
-	set_property(TARGET std::filesystem APPEND PROPERTY INTERFACE_COMPILE_FEATURES cxx_std_17)
-
-	if(CXX_FILESYSTEM_NO_LINK_NEEDED)
-		# Nothing to add...
-	elseif(CXX_FILESYSTEM_STDCPPFS_NEEDED)
-		set_target_properties(std::filesystem PROPERTIES IMPORTED_LIBNAME stdc++fs)
-		set(STDCPPFS_LIBRARY stdc++fs)
-	elseif(CXX_FILESYSTEM_CPPFS_NEEDED)
-		set_target_properties(std::filesystem PROPERTIES IMPORTED_LIBNAME c++fs)
-		set(STDCPPFS_LIBRARY c++fs)
-	endif()
-endif()
-
-cmake_pop_check_state()
-
-set(Filesystem_FOUND ${_found} CACHE BOOL "TRUE if we can run a program using std::filesystem" FORCE)
-mark_as_advanced(Filesystem_FOUND)
-
-if(Filesystem_FIND_REQUIRED AND NOT Filesystem_FOUND)
-    message(FATAL_ERROR "Cannot run simple program using std::filesystem")
-endif()
-

docs/basics.rst

@@ -217,7 +217,7 @@ A simple case:
     #include <cif++.hpp>
 
     cif::file f("1cbs.cif.gz");
-    f.load_dictionary("mmcif_pdbx");
+    f.load_dictionary("mmcif_pdbx.dic");
 
     if (not f.is_valid())
         std::cout << "This file is not valid\n";

docs/index.rst

@@ -27,7 +27,7 @@ Using *libcifpp* is easy, if you are familiar with modern C++:
 
 .. literalinclude:: ../README.md
 	:language: c++
-	:start-after: ```c++
+	:start-after: ```cpp
 	:end-before: ```
 
 .. toctree::

docs/resources.rst

@@ -18,7 +18,7 @@ Loading Resources
 
 No matter where the resource is located, you should always use the single libcifpp API call :cpp:func:`cif::load_resource` to load them. This function returns a *std::istream* wrapped inside a *std::unique_ptr*. 
 
-The order in which resources are search for is:
+The order in which resources are searched for is:
 
 * Use the resource that was defined by calling :cpp:func:`cif::add_file_resource`
   for this name.

examples/example.cpp

@@ -13,7 +13,7 @@ int main(int argc, char *argv[])
 		exit(1);
 	}
 
-	cif::file file = cif::pdb::read(argv[1]);
+	cif::file file(argv[1]);
 
 	if (file.empty())
 	{

include/cif++/atom_type.hpp

@@ -200,7 +200,7 @@ enum class radius_type
 };
 
 /// @brief The number of radii per element which can be requested from atom_type_info
-constexpr size_t kRadiusTypeCount = static_cast<size_t>(radius_type::type_count);
+constexpr std::size_t kRadiusTypeCount = static_cast<std::size_t>(radius_type::type_count);
 
 /// An enum used to select either the effective or the crystal radius of an ion.
 /// See explanation on Wikipedia: https://en.wikipedia.org/wiki/Ionic_radius
@@ -276,7 +276,7 @@ class atom_type_traits
 	{
 		if (type >= radius_type::type_count)
 			throw std::invalid_argument("invalid radius requested");
-		return m_info->radii[static_cast<size_t>(type)] / 100.f;
+		return m_info->radii[static_cast<std::size_t>(type)] / 100.f;
 	}
 
 	/// \brief Return the radius for a charged version of this atom in a solid crystal

include/cif++/category.hpp

@@ -31,26 +31,30 @@
 #include "cif++/condition.hpp"
 #include "cif++/iterator.hpp"
 #include "cif++/row.hpp"
-#include "cif++/validate.hpp"
 #include "cif++/text.hpp"
 
 #include <array>
 
 /** \file category.hpp
-  * Documentation for the cif::category class
-  *
-  * The category class should meet the requirements of Container and
-  * SequenceContainer.
-  * 
-  * TODO: implement all of:
-  * https://en.cppreference.com/w/cpp/named_req/Container
-  * https://en.cppreference.com/w/cpp/named_req/SequenceContainer
-  * and more?
-  */
+ * Documentation for the cif::category class
+ *
+ * The category class should meet the requirements of Container and
+ * SequenceContainer.
+ *
+ * TODO: implement all of:
+ * https://en.cppreference.com/w/cpp/named_req/Container
+ * https://en.cppreference.com/w/cpp/named_req/SequenceContainer
+ * and more?
+ */
 
 namespace cif
 {
 
+class validator;
+struct category_validator;
+struct item_validator;
+struct link_validator;
+
 // --------------------------------------------------------------------
 // special exceptions
 
@@ -61,23 +65,43 @@ namespace cif
 class duplicate_key_error : public std::runtime_error
 {
   public:
-    /**
-     * @brief Construct a new duplicate key error object
-     */
+	/**
+	 * @brief Construct a new duplicate key error object
+	 */
 	duplicate_key_error(const std::string &msg)
 		: std::runtime_error(msg)
 	{
 	}
 };
 
+/// @brief A missing_key_error is thrown when an attempt is made
+/// to create an index when one of the key items is missing.
+class missing_key_error : public std::runtime_error
+{
+  public:
+	/**
+	 * @brief Construct a new duplicate key error object
+	 */
+	missing_key_error(const std::string &msg, const std::string &key)
+		: std::runtime_error(msg)
+		, m_key(key)
+	{
+	}
+
+	const std::string &get_key() const noexcept { return m_key; }
+
+  private:
+	std::string m_key;
+};
+
 /// @brief A multiple_results_error is throw when you request a single
 /// row using a query but the query contains more than exactly one row.
 class multiple_results_error : public std::runtime_error
 {
   public:
-    /**
-     * @brief Construct a new multiple results error object
-     */
+	/**
+	 * @brief Construct a new multiple results error object
+	 */
 	multiple_results_error()
 		: std::runtime_error("query should have returned exactly one row")
 	{
@@ -121,23 +145,49 @@ class category
 
 	/// \endcond
 
-	category() = default;                     ///< Default constructor
-	category(std::string_view name);          ///< Constructor taking a \a name
-	category(const category &rhs);            ///< Copy constructor
-	category(category &&rhs);                 ///< Move constructor
-	category &operator=(const category &rhs); ///< Copy assignement operator
-	category &operator=(category &&rhs);      ///< Move assignement operator
+	category() = default;            ///< Default constructor
+	category(std::string_view name); ///< Constructor taking a \a name
+
+	/// @brief Constructor creating a category named @a name and filled with @a rows
+	/// @param name Name for the new category
+	/// @param rows The data stored in the category
+	category(std::string_view name, row_initializer &&rows)
+		: category(name)
+	{
+		emplace(std::forward<row_initializer>(rows));
+	}
+
+	category(const category &rhs);   ///< Copy constructor
+
+	category(category &&rhs) noexcept ///< Move constructor
+	{
+		swap(*this, rhs);
+	}
+
+	category &operator=(category rhs) ///< assignement operator
+	{
+		swap(*this, rhs);
+		return *this;
+	}
 
 	/// @brief Destructor
 	/// @note Please note that the destructor is not virtual. It is assumed that
 	/// you will not derive from this class.
 	~category();
 
+	friend void swap(category &a, category &b) noexcept;
+
 	// --------------------------------------------------------------------
 
 	const std::string &name() const { return m_name; } ///< Returns the name of the category
-	iset key_fields() const; ///< Returns the cif::iset of key field names. Retrieved from the @ref category_validator for this category
-	std::set<uint16_t> key_field_indices() const; ///< Returns a set of indices for the key fields.
+
+	[[deprecated("use key_items instead")]] iset key_fields() const; ///< Returns the cif::iset of key item names. Retrieved from the @ref category_validator for this category
+
+	iset key_items() const; ///< Returns the cif::iset of key item names. Retrieved from the @ref category_validator for this category
+
+	[[deprecated("use key_item_indices instead")]] std::set<uint16_t> key_field_indices() const; ///< Returns a set of indices for the key items.
+
+	std::set<uint16_t> key_item_indices() const; ///< Returns a set of indices for the key items.
 
 	/// @brief Set the validator for this category to @a v
 	/// @param v The category_validator to assign. A nullptr value is allowed.
@@ -146,7 +196,7 @@ class category
 
 	/// @brief Update the links in this category
 	/// @param db The enclosing @ref datablock
-	void update_links(datablock &db);
+	void update_links(const datablock &db);
 
 	/// @brief Return the global @ref validator for the data
 	/// @return The @ref validator or nullptr if not assigned
@@ -162,7 +212,7 @@ class category
 
 	/// @brief Validate links, that means, values in this category should have an
 	/// accompanying value in parent categories.
-	/// 
+	///
 	/// @note
 	/// The code makes one exception when validating missing links and that's between
 	/// *atom_site* and a parent *pdbx_poly_seq_scheme* or *entity_poly_seq*.
@@ -257,15 +307,15 @@ class category
 	}
 
 	/// Return a count of the rows in this container
-	size_t size() const
+	std::size_t size() const
 	{
 		return std::distance(cbegin(), cend());
 	}
 
 	/// Return the theoretical maximum number or rows that can be stored
-	size_t max_size() const
+	std::size_t max_size() const
 	{
-		return std::numeric_limits<size_t>::max();	// this is a bit optimistic, I guess
+		return std::numeric_limits<std::size_t>::max(); // this is a bit optimistic, I guess
 	}
 
 	/// Return true if the category is empty
@@ -281,12 +331,12 @@ class category
 	using key_type = row_initializer;
 
 	/// @brief Return a row_handle for the row specified by \a key
-	/// @param key The value for the key, fields specified in the dictionary should have a value
+	/// @param key The value for the key, items specified in the dictionary should have a value
 	/// @return The row found in the index, or an undefined row_handle
 	row_handle operator[](const key_type &key);
 
 	/// @brief Return a const row_handle for the row specified by \a key
-	/// @param key The value for the key, fields specified in the dictionary should have a value
+	/// @param key The value for the key, items specified in the dictionary should have a value
 	/// @return The row found in the index, or an undefined row_handle
 	const row_handle operator[](const key_type &key) const
 	{
@@ -301,15 +351,15 @@ class category
 	/// @code{.cpp}
 	/// for (const auto &[name, value] : cat.rows<std::string,int>("item_name", "item_value"))
 	///   std::cout << name << ": " << value << '\n';
-	/// @endcode 
+	/// @endcode
 	///
-	/// @tparam Ts The types for the columns requested
-	/// @param names The names for the columns requested
+	/// @tparam Ts The types for the items requested
+	/// @param names The names for the items requested
 
 	template <typename... Ts, typename... Ns>
 	iterator_proxy<const category, Ts...> rows(Ns... names) const
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return");
+		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return");
 		return iterator_proxy<const category, Ts...>(*this, begin(), { names... });
 	}
 
@@ -320,19 +370,19 @@ class category
 	/// for (const auto &[name, value] : cat.rows<std::string,int>("item_name", "item_value"))
 	///   std::cout << name << ": " << value << '\n';
 	///
-	/// // or in case we only need one column:
+	/// // or in case we only need one item:
 	///
 	/// for (int id : cat.rows<int>("id"))
 	///   std::cout << id << '\n';
-	/// @endcode 
+	/// @endcode
 	///
-	/// @tparam Ts The types for the columns requested
-	/// @param names The names for the columns requested
+	/// @tparam Ts The types for the items requested
+	/// @param names The names for the items requested
 
 	template <typename... Ts, typename... Ns>
 	iterator_proxy<category, Ts...> rows(Ns... names)
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return");
+		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return");
 		return iterator_proxy<category, Ts...>(*this, begin(), { names... });
 	}
 
@@ -343,7 +393,7 @@ class category
 	/// @code{.cpp}
 	/// for (row_handle rh : cat.find(cif::key("first_name") == "John" and cif::key("last_name") == "Doe"))
 	///    .. // do something with rh
-	/// @endcode 
+	/// @endcode
 	///
 	/// @param cond The condition for the query
 	/// @return A special iterator that loops over all elements that match. The iterator can be dereferenced
@@ -397,17 +447,17 @@ class category
 	/// @code{.cpp}
 	/// for (const auto &[name, value] : cat.find<std::string,int>(cif::key("item_value") > 10, "item_name", "item_value"))
 	///    std::cout << name << ": " << value << '\n';
-	/// @endcode 
+	/// @endcode
 	///
 	/// @param cond The condition for the query
-	/// @tparam Ts The types for the columns requested
-	/// @param names The names for the columns requested
+	/// @tparam Ts The types for the items requested
+	/// @param names The names for the items requested
 	/// @return A special iterator that loops over all elements that match.
 
 	template <typename... Ts, typename... Ns>
 	conditional_iterator_proxy<category, Ts...> find(condition &&cond, Ns... names)
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return");
+		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return");
 		return find<Ts...>(cbegin(), std::move(cond), std::forward<Ns>(names)...);
 	}
 
@@ -415,14 +465,14 @@ class category
 	/// iterator can be used in a structured binding context.
 	///
 	/// @param cond The condition for the query
-	/// @tparam Ts The types for the columns requested
-	/// @param names The names for the columns requested
+	/// @tparam Ts The types for the items requested
+	/// @param names The names for the items requested
 	/// @return A special iterator that loops over all elements that match.
 
 	template <typename... Ts, typename... Ns>
 	conditional_iterator_proxy<const category, Ts...> find(condition &&cond, Ns... names) const
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return");
+		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return");
 		return find<Ts...>(cbegin(), std::move(cond), std::forward<Ns>(names)...);
 	}
 
@@ -431,14 +481,14 @@ class category
 	///
 	/// @param pos Iterator pointing to the location where to start
 	/// @param cond The condition for the query
-	/// @tparam Ts The types for the columns requested
-	/// @param names The names for the columns requested
+	/// @tparam Ts The types for the items requested
+	/// @param names The names for the items requested
 	/// @return A special iterator that loops over all elements that match.
 
 	template <typename... Ts, typename... Ns>
 	conditional_iterator_proxy<category, Ts...> find(const_iterator pos, condition &&cond, Ns... names)
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return");
+		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return");
 		return { *this, pos, std::move(cond), std::forward<Ns>(names)... };
 	}
 
@@ -447,14 +497,14 @@ class category
 	///
 	/// @param pos Iterator pointing to the location where to start
 	/// @param cond The condition for the query
-	/// @tparam Ts The types for the columns requested
-	/// @param names The names for the columns requested
+	/// @tparam Ts The types for the items requested
+	/// @param names The names for the items requested
 	/// @return A special iterator that loops over all elements that match.
 
 	template <typename... Ts, typename... Ns>
 	conditional_iterator_proxy<const category, Ts...> find(const_iterator pos, condition &&cond, Ns... names) const
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of column titles should be equal to the number of types to return");
+		static_assert(sizeof...(Ts) == sizeof...(Ns), "The number of item names should be equal to the number of types to return");
 		return { *this, pos, std::move(cond), std::forward<Ns>(names)... };
 	}
 
@@ -509,30 +559,30 @@ class category
 		return *h.begin();
 	}
 
-	/// @brief Return value for the column named @a column for the single row that
+	/// @brief Return value for the item named @a item for the single row that
 	/// matches @a cond. Throws @a multiple_results_error if there are is not exactly one row
 	/// @tparam The type to use for the result
 	/// @param cond The condition to search for
-	/// @param column The name of the column to return the value for
+	/// @param item The name of the item to return the value for
 	/// @return The value found
 	template <typename T>
-	T find1(condition &&cond, const char *column) const
+	T find1(condition &&cond, std::string_view item) const
 	{
-		return find1<T>(cbegin(), std::move(cond), column);
+		return find1<T>(cbegin(), std::move(cond), item);
 	}
 
-	/// @brief Return value for the column named @a column for the single row that
+	/// @brief Return value for the item named @a item for the single row that
 	/// matches @a cond when starting to search at @a pos.
 	/// Throws @a multiple_results_error if there are is not exactly one row
 	/// @tparam The type to use for the result
 	/// @param pos The location to start the search
 	/// @param cond The condition to search for
-	/// @param column The name of the column to return the value for
+	/// @param item The name of the item to return the value for
 	/// @return The value found
 	template <typename T, std::enable_if_t<not is_optional_v<T>, int> = 0>
-	T find1(const_iterator pos, condition &&cond, const char *column) const
+	T find1(const_iterator pos, condition &&cond, std::string_view item) const
 	{
-		auto h = find<T>(pos, std::move(cond), column);
+		auto h = find<T>(pos, std::move(cond), item);
 
 		if (h.size() != 1)
 			throw multiple_results_error();
@@ -540,18 +590,18 @@ class category
 		return *h.begin();
 	}
 
-	/// @brief Return a value of type std::optional<T> for the column named @a column for the single row that
+	/// @brief Return a value of type std::optional<T> for the item named @a item for the single row that
 	/// matches @a cond when starting to search at @a pos.
 	/// If the row was not found, an empty value is returned.
 	/// @tparam The type to use for the result
 	/// @param pos The location to start the search
 	/// @param cond The condition to search for
-	/// @param column The name of the column to return the value for
+	/// @param item The name of the item to return the value for
 	/// @return The value found, can be empty if no row matches the condition
 	template <typename T, std::enable_if_t<is_optional_v<T>, int> = 0>
-	T find1(const_iterator pos, condition &&cond, const char *column) const
+	T find1(const_iterator pos, condition &&cond, std::string_view item) const
 	{
-		auto h = find<typename T::value_type>(pos, std::move(cond), column);
+		auto h = find<typename T::value_type>(pos, std::move(cond), item);
 
 		if (h.size() > 1)
 			throw multiple_results_error();
@@ -562,34 +612,34 @@ class category
 		return *h.begin();
 	}
 
-	/// @brief Return a std::tuple for the values for the columns named in @a columns
+	/// @brief Return a std::tuple for the values for the items named in @a items
 	/// for the single row that matches @a cond
 	/// Throws @a multiple_results_error if there are is not exactly one row
 	/// @tparam The types to use for the resulting tuple
 	/// @param cond The condition to search for
-	/// @param columns The names of the columns to return the value for
+	/// @param items The names of the items to return the value for
 	/// @return The values found as a single tuple of type std::tuple<Ts...>
 	template <typename... Ts, typename... Cs, typename U = std::enable_if_t<sizeof...(Ts) != 1>>
-	std::tuple<Ts...> find1(condition &&cond, Cs... columns) const
+	std::tuple<Ts...> find1(condition &&cond, Cs... items) const
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of column titles should be equal to the number of types to return");
-		// static_assert(std::is_same_v<Cs, const char*>..., "The column names should be const char");
-		return find1<Ts...>(cbegin(), std::move(cond), std::forward<Cs>(columns)...);
+		static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of item names should be equal to the number of types to return");
+		// static_assert(std::is_same_v<Cs, const char*>..., "The item names should be const char");
+		return find1<Ts...>(cbegin(), std::move(cond), std::forward<Cs>(items)...);
 	}
 
-	/// @brief Return a std::tuple for the values for the columns named in @a columns
+	/// @brief Return a std::tuple for the values for the items named in @a items
 	/// for the single row that matches @a cond when starting to search at @a pos
 	/// Throws @a multiple_results_error if there are is not exactly one row
 	/// @tparam The types to use for the resulting tuple
 	/// @param pos The location to start the search
 	/// @param cond The condition to search for
-	/// @param columns The names of the columns to return the value for
+	/// @param items The names of the items to return the value for
 	/// @return The values found as a single tuple of type std::tuple<Ts...>
 	template <typename... Ts, typename... Cs, typename U = std::enable_if_t<sizeof...(Ts) != 1>>
-	std::tuple<Ts...> find1(const_iterator pos, condition &&cond, Cs... columns) const
+	std::tuple<Ts...> find1(const_iterator pos, condition &&cond, Cs... items) const
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of column titles should be equal to the number of types to return");
-		auto h = find<Ts...>(pos, std::move(cond), std::forward<Cs>(columns)...);
+		static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of item names should be equal to the number of types to return");
+		auto h = find<Ts...>(pos, std::move(cond), std::forward<Cs>(items)...);
 
 		if (h.size() != 1)
 			throw multiple_results_error();
@@ -638,74 +688,74 @@ class category
 		return h.empty() ? row_handle{} : *h.begin();
 	}
 
-	/// @brief Return the value for column @a column for the first row that matches condition @a cond
+	/// @brief Return the value for item @a item for the first row that matches condition @a cond
 	/// @tparam The type of the value to return
 	/// @param cond The condition to search for
-	/// @param column The column for which the value should be returned
+	/// @param item The item for which the value should be returned
 	/// @return The value found or a default constructed value if not found
 	template <typename T>
-	T find_first(condition &&cond, const char *column) const
+	T find_first(condition &&cond, std::string_view item) const
 	{
-		return find_first<T>(cbegin(), std::move(cond), column);
+		return find_first<T>(cbegin(), std::move(cond), item);
 	}
 
-	/// @brief Return the value for column @a column for the first row that matches condition @a cond
+	/// @brief Return the value for item @a item for the first row that matches condition @a cond
 	/// when starting the search at @a pos
 	/// @tparam The type of the value to return
 	/// @param pos The location to start searching
 	/// @param cond The condition to search for
-	/// @param column The column for which the value should be returned
+	/// @param item The item for which the value should be returned
 	/// @return The value found or a default constructed value if not found
 	template <typename T>
-	T find_first(const_iterator pos, condition &&cond, const char *column) const
+	T find_first(const_iterator pos, condition &&cond, std::string_view item) const
 	{
-		auto h = find<T>(pos, std::move(cond), column);
+		auto h = find<T>(pos, std::move(cond), item);
 
 		return h.empty() ? T{} : *h.begin();
 	}
 
-	/// @brief Return a tuple containing the values for the columns @a columns for the first row that matches condition @a cond
+	/// @brief Return a tuple containing the values for the items @a items for the first row that matches condition @a cond
 	/// @tparam The types of the values to return
 	/// @param cond The condition to search for
-	/// @param columns The columns for which the values should be returned
+	/// @param items The items for which the values should be returned
 	/// @return The values found or default constructed values if not found
 	template <typename... Ts, typename... Cs, typename U = std::enable_if_t<sizeof...(Ts) != 1>>
-	std::tuple<Ts...> find_first(condition &&cond, Cs... columns) const
+	std::tuple<Ts...> find_first(condition &&cond, Cs... items) const
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of column titles should be equal to the number of types to return");
-		// static_assert(std::is_same_v<Cs, const char*>..., "The column names should be const char");
-		return find_first<Ts...>(cbegin(), std::move(cond), std::forward<Cs>(columns)...);
+		static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of item names should be equal to the number of types to return");
+		// static_assert(std::is_same_v<Cs, const char*>..., "The item names should be const char");
+		return find_first<Ts...>(cbegin(), std::move(cond), std::forward<Cs>(items)...);
 	}
 
-	/// @brief Return a tuple containing the values for the columns @a columns for the first row that matches condition @a cond
+	/// @brief Return a tuple containing the values for the items @a items for the first row that matches condition @a cond
 	/// when starting the search at @a pos
 	/// @tparam The types of the values to return
 	/// @param pos The location to start searching
 	/// @param cond The condition to search for
-	/// @param columns The columns for which the values should be returned
+	/// @param items The items for which the values should be returned
 	/// @return The values found or default constructed values if not found
 	template <typename... Ts, typename... Cs, typename U = std::enable_if_t<sizeof...(Ts) != 1>>
-	std::tuple<Ts...> find_first(const_iterator pos, condition &&cond, Cs... columns) const
+	std::tuple<Ts...> find_first(const_iterator pos, condition &&cond, Cs... items) const
 	{
-		static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of column titles should be equal to the number of types to return");
-		auto h = find<Ts...>(pos, std::move(cond), std::forward<Cs>(columns)...);
+		static_assert(sizeof...(Ts) == sizeof...(Cs), "The number of item names should be equal to the number of types to return");
+		auto h = find<Ts...>(pos, std::move(cond), std::forward<Cs>(items)...);
 
 		return h.empty() ? std::tuple<Ts...>{} : *h.begin();
 	}
 
 	// --------------------------------------------------------------------
 
-	/// @brief Return the maximum value for column @a column for all rows that match condition @a cond
+	/// @brief Return the maximum value for item @a item for all rows that match condition @a cond
 	/// @tparam The type of the value to return
-	/// @param column The column to use for the value
+	/// @param item The item to use for the value
 	/// @param cond The condition to search for
 	/// @return The value found or the minimal value for the type
 	template <typename T, std::enable_if_t<std::is_arithmetic_v<T>, int> = 0>
-	T find_max(const char *column, condition &&cond) const
+	T find_max(std::string_view item, condition &&cond) const
 	{
 		T result = std::numeric_limits<T>::min();
 
-		for (auto v : find<T>(std::move(cond), column))
+		for (auto v : find<T>(std::move(cond), item))
 		{
 			if (result < v)
 				result = v;
@@ -714,27 +764,27 @@ class category
 		return result;
 	}
 
-	/// @brief Return the maximum value for column @a column for all rows
+	/// @brief Return the maximum value for item @a item for all rows
 	/// @tparam The type of the value to return
-	/// @param column The column to use for the value
+	/// @param item The item to use for the value
 	/// @return The value found or the minimal value for the type
 	template <typename T, std::enable_if_t<std::is_arithmetic_v<T>, int> = 0>
-	T find_max(const char *column) const
+	T find_max(std::string_view item) const
 	{
-		return find_max<T>(column, all());
+		return find_max<T>(item, all());
 	}
 
-	/// @brief Return the minimum value for column @a column for all rows that match condition @a cond
+	/// @brief Return the minimum value for item @a item for all rows that match condition @a cond
 	/// @tparam The type of the value to return
-	/// @param column The column to use for the value
+	/// @param item The item to use for the value
 	/// @param cond The condition to search for
 	/// @return The value found or the maximum value for the type
 	template <typename T, std::enable_if_t<std::is_arithmetic_v<T>, int> = 0>
-	T find_min(const char *column, condition &&cond) const
+	T find_min(std::string_view item, condition &&cond) const
 	{
 		T result = std::numeric_limits<T>::max();
 
-		for (auto v : find<T>(std::move(cond), column))
+		for (auto v : find<T>(std::move(cond), item))
 		{
 			if (result > v)
 				result = v;
@@ -743,20 +793,28 @@ class category
 		return result;
 	}
 
-	/// @brief Return the maximum value for column @a column for all rows
+	/// @brief Return the maximum value for item @a item for all rows
 	/// @tparam The type of the value to return
-	/// @param column The column to use for the value
+	/// @param item The item to use for the value
 	/// @return The value found or the maximum value for the type
 	template <typename T, std::enable_if_t<std::is_arithmetic_v<T>, int> = 0>
-	T find_min(const char *column) const
+	T find_min(std::string_view item) const
 	{
-		return find_min<T>(column, all());
+		return find_min<T>(item, all());
 	}
 
 	/// @brief Return whether a row exists that matches condition @a cond
 	/// @param cond The condition to match
 	/// @return True if a row exists
-	bool exists(condition &&cond) const
+	[[deprecated("Use contains instead")]] bool exists(condition &&cond) const
+	{
+		return contains(std::move(cond));
+	}
+
+	/// @brief Return whether a row exists that matches condition @a cond
+	/// @param cond The condition to match
+	/// @return True if a row exists
+	bool contains(condition &&cond) const
 	{
 		bool result = false;
 
@@ -787,9 +845,9 @@ class category
 	/// @brief Return the total number of rows that match condition @a cond
 	/// @param cond The condition to match
 	/// @return The count
-	size_t count(condition &&cond) const
+	std::size_t count(condition &&cond) const
 	{
-		size_t result = 0;
+		std::size_t result = 0;
 
 		if (cond)
 		{
@@ -846,7 +904,7 @@ class category
 	// 	insert_impl(pos, std::move(row));
 	// }
 
-	/// Erase the row pointed to by @a pos and return the iterator to the 
+	/// Erase the row pointed to by @a pos and return the iterator to the
 	/// row following pos.
 	iterator erase(iterator pos);
 
@@ -859,14 +917,14 @@ class category
 	/// @brief Erase all rows that match condition @a cond
 	/// @param cond The condition
 	/// @return The number of rows that have been erased
-	size_t erase(condition &&cond);
+	std::size_t erase(condition &&cond);
 
 	/// @brief Erase all rows that match condition @a cond calling
 	/// the visitor function @a visit for each before actually erasing it.
 	/// @param cond The condition
 	/// @param visit The visitor function
 	/// @return The number of rows that have been erased
-	size_t erase(condition &&cond, std::function<void(row_handle)> &&visit);
+	std::size_t erase(condition &&cond, std::function<void(row_handle)> &&visit);
 
 	/// @brief Emplace the values in @a ri in a new row
 	/// @param ri An object containing the values to insert
@@ -890,7 +948,7 @@ class category
 			for (auto i = b; i != e; ++i)
 			{
 				// item_value *new_item = this->create_item(*i);
-				r->append(add_column(i->name()), { i->value() });
+				r->append(add_item(i->name()), { i->value() });
 			}
 		}
 		catch (...)
@@ -903,6 +961,12 @@ class category
 		return insert_impl(cend(), r);
 	}
 
+	void emplace(const_iterator b, const_iterator e)
+	{
+		while (b != e)
+			emplace(*b++);
+	}
+
 	/// @brief Completely erase all rows contained in this category
 	void clear();
 
@@ -912,7 +976,6 @@ class category
 	/// result is unique in the context of this category
 	std::string get_unique_id(std::function<std::string(int)> generator = cif::cif_id_for_number);
 
-
 	/// @brief Generate a new, unique ID based on a string prefix followed by a number
 	/// @param prefix The string prefix
 	/// @return a new unique ID
@@ -922,98 +985,156 @@ class category
 			{ return prefix + std::to_string(nr + 1); });
 	}
 
+	/// @brief Generate a new, unique value for a item named @a item_name
+	/// @param item_name The name of the item
+	/// @return a new unique value
+	std::string get_unique_value(std::string_view item_name);
+
 	// --------------------------------------------------------------------
 
-	/// \brief Update a single column named @a tag in the rows that match \a cond to value \a value
+	using value_provider_type = std::function<std::string_view(std::string_view)>;
+
+	/// \brief Update a single item named @a item_name in the rows that match
+	/// \a cond to values provided by a callback function \a value_provider
 	/// making sure the linked categories are updated according to the link.
 	/// That means, child categories are updated if the links are absolute
 	/// and unique. If they are not, the child category rows are split.
 
-	void update_value(condition &&cond, std::string_view tag, std::string_view value)
+	void update_value(condition &&cond, std::string_view item_name,
+		value_provider_type &&value_provider)
 	{
 		auto rs = find(std::move(cond));
 		std::vector<row_handle> rows;
 		std::copy(rs.begin(), rs.end(), std::back_inserter(rows));
-		update_value(rows, tag, value);
+		update_value(rows, item_name, std::move(value_provider));
 	}
 
-	/// \brief Update a single column named @a tag in @a rows to value \a value
+	/// \brief Update a single item named @a item_name in the rows \a rows
+	/// to values provided by a callback function \a value_provider
 	/// making sure the linked categories are updated according to the link.
 	/// That means, child categories are updated if the links are absolute
 	/// and unique. If they are not, the child category rows are split.
 
-	void update_value(const std::vector<row_handle> &rows, std::string_view tag, std::string_view value);
+	void update_value(const std::vector<row_handle> &rows, std::string_view item_name,
+		value_provider_type &&value_provider);
+
+	/// \brief Update a single item named @a item_name in the rows that match \a cond to value \a value
+	/// making sure the linked categories are updated according to the link.
+	/// That means, child categories are updated if the links are absolute
+	/// and unique. If they are not, the child category rows are split.
+
+	void update_value(condition &&cond, std::string_view item_name, std::string_view value)
+	{
+		auto rs = find(std::move(cond));
+		std::vector<row_handle> rows;
+		std::copy(rs.begin(), rs.end(), std::back_inserter(rows));
+		update_value(rows, item_name, value);
+	}
+
+	/// \brief Update a single item named @a item_name in @a rows to value \a value
+	/// making sure the linked categories are updated according to the link.
+	/// That means, child categories are updated if the links are absolute
+	/// and unique. If they are not, the child category rows are split.
+
+	void update_value(const std::vector<row_handle> &rows, std::string_view item_name, std::string_view value)
+	{
+		update_value(rows, item_name, [value](std::string_view)
+			{ return value; });
+	}
 
 	// --------------------------------------------------------------------
+	// Naming used to be very inconsistent. For backward compatibility,
+	// the old function names are here as deprecated variants.
+
 	/// \brief Return the index number for \a column_name
-
-	uint16_t get_column_ix(std::string_view column_name) const
+	[[deprecated("Use get_item_ix instead")]] uint16_t get_column_ix(std::string_view column_name) const
 	{
-		uint16_t result;
-
-		for (result = 0; result < m_columns.size(); ++result)
-		{
-			if (iequals(column_name, m_columns[result].m_name))
-				break;
-		}
-
-		if (VERBOSE > 0 and result == m_columns.size() and m_cat_validator != nullptr) // validate the name, if it is known at all (since it was not found)
-		{
-			auto iv = m_cat_validator->get_validator_for_item(column_name);
-			if (iv == nullptr)
-				std::cerr << "Invalid name used '" << column_name << "' is not a known column in " + m_name << '\n';
-		}
-
-		return result;
+		return get_item_ix(column_name);
 	}
 
 	/// @brief Return the name for column with index @a ix
 	/// @param ix The index number
 	/// @return The name of the column
-	std::string_view get_column_name(uint16_t ix) const
+	[[deprecated("use get_item_name instead")]] std::string_view get_column_name(uint16_t ix) const
 	{
-		if (ix >= m_columns.size())
-			throw std::out_of_range("column index is out of range");
-
-		return m_columns[ix].m_name;
+		return get_item_name(ix);
 	}
 
-	/// @brief Make sure a column with name @a column_name is known and return its index number
-	/// @param column_name The name of the column
-	/// @return The index number of the column
-	uint16_t add_column(std::string_view column_name)
+	/// @brief Make sure a item with name @a item_name is known and return its index number
+	/// @param item_name The name of the item
+	/// @return The index number of the item
+	[[deprecated("use add_item instead")]] uint16_t add_column(std::string_view item_name)
 	{
-		using namespace std::literals;
+		return add_item(item_name);
+	}
 
-		uint16_t result = get_column_ix(column_name);
+	/** @brief Remove column name @a colum_name
+	 * @param column_name The column to be removed
+	 */
+	[[deprecated("use remove_item instead")]] void remove_column(std::string_view column_name)
+	{
+		remove_item(column_name);
+	}
 
-		if (result == m_columns.size())
-		{
-			const item_validator *item_validator = nullptr;
-
-			if (m_cat_validator != nullptr)
-			{
-				item_validator = m_cat_validator->get_validator_for_item(column_name);
-				if (item_validator == nullptr)
-					m_validator->report_error("tag " + std::string(column_name) + " not allowed in category " + m_name, false);
-			}
-
-			m_columns.emplace_back(column_name, item_validator);
-		}
-
-		return result;
+	/** @brief Rename column @a from_name to @a to_name */
+	[[deprecated("use rename_item instead")]] void rename_column(std::string_view from_name, std::string_view to_name)
+	{
+		rename_item(from_name, to_name);
 	}
 
 	/// @brief Return whether a column with name @a name exists in this category
 	/// @param name The name of the column
 	/// @return True if the column exists
-	bool has_column(std::string_view name) const
+	[[deprecated("use has_item instead")]] bool has_column(std::string_view name) const
 	{
-		return get_column_ix(name) < m_columns.size();
+		return has_item(name);
 	}
 
 	/// @brief Return the cif::iset of columns in this category
-	iset get_columns() const;
+	[[deprecated("use get_items instead")]] iset get_columns() const
+	{
+		return get_items();
+	}
+
+	// --------------------------------------------------------------------
+	/// \brief Return the index number for \a item_name
+
+	uint16_t get_item_ix(std::string_view item_name) const;
+
+	/// @brief Return the name for item with index @a ix
+	/// @param ix The index number
+	/// @return The name of the item
+	std::string_view get_item_name(uint16_t ix) const
+	{
+		if (ix >= m_items.size())
+			throw std::out_of_range("item index is out of range");
+
+		return m_items[ix].m_name;
+	}
+
+	/// @brief Make sure a item with name @a item_name is known and return its index number
+	/// @param item_name The name of the item
+	/// @return The index number of the item
+	uint16_t add_item(std::string_view item_name);
+
+	/** @brief Remove item name @a colum_name
+	 * @param item_name The item to be removed
+	 */
+	void remove_item(std::string_view item_name);
+
+	/** @brief Rename item @a from_name to @a to_name */
+	void rename_item(std::string_view from_name, std::string_view to_name);
+
+	/// @brief Return whether a item with name @a name exists in this category
+	/// @param name The name of the item
+	/// @return True if the item exists
+	bool has_item(std::string_view name) const
+	{
+		return get_item_ix(name) < m_items.size();
+	}
+
+	/// @brief Return the cif::iset of items in this category
+	iset get_items() const;
 
 	// --------------------------------------------------------------------
 
@@ -1029,30 +1150,36 @@ class category
 
 	// --------------------------------------------------------------------
 
-	/// This function returns effectively the list of fully qualified column
-	/// names, that is category_name + '.' + column_name for each column
-	std::vector<std::string> get_tag_order() const;
+	/// This function returns effectively the list of fully qualified item
+	/// names, that is category_name + '.' + item_name for each item
+	[[deprecated("use get_item_order instead")]] std::vector<std::string> get_tag_order() const
+	{
+		return get_item_order();
+	}
+
+	/// This function returns effectively the list of fully qualified item
+	/// names, that is category_name + '.' + item_name for each item
+	std::vector<std::string> get_item_order() const;
 
 	/// Write the contents of the category to the std::ostream @a os
 	void write(std::ostream &os) const;
 
 	/// @brief Write the contents of the category to the std::ostream @a os and
-	/// use @a order as the order of the columns. If @a addMissingColumns is
-	/// false, columns that do not contain any value will be suppressed
+	/// use @a order as the order of the items. If @a addMissingItems is
+	/// false, items that do not contain any value will be suppressed
 	/// @param os The std::ostream to write to
-	/// @param order The order in which the columns should appear
-	/// @param addMissingColumns When false, empty columns are suppressed from the output
-	void write(std::ostream &os, const std::vector<std::string> &order, bool addMissingColumns = true);
+	/// @param order The order in which the items should appear
+	/// @param addMissingItems When false, empty items are suppressed from the output
+	void write(std::ostream &os, const std::vector<std::string> &order, bool addMissingItems = true);
 
   private:
-	void write(std::ostream &os, const std::vector<uint16_t> &order, bool includeEmptyColumns) const;
+	void write(std::ostream &os, const std::vector<uint16_t> &order, bool includeEmptyItems) const;
 
   public:
-
 	/// friend function to make it possible to do:
 	/// @code {.cpp}
 	/// std::cout << my_category;
-	/// @endcode 
+	/// @endcode
 	friend std::ostream &operator<<(std::ostream &os, const category &cat)
 	{
 		cat.write(os);
@@ -1060,7 +1187,7 @@ class category
 	}
 
   private:
-	void update_value(row *row, uint16_t column, std::string_view value, bool updateLinked, bool validate = true);
+	void update_value(row *row, uint16_t item, std::string_view value, bool updateLinked, bool validate = true);
 
 	void erase_orphans(condition &&cond, category &parent);
 
@@ -1097,12 +1224,12 @@ class category
 
 	row_handle create_copy(row_handle r);
 
-	struct item_column
+	struct item_entry
 	{
 		std::string m_name;
 		const item_validator *m_validator;
 
-		item_column(std::string_view name, const item_validator *validator)
+		item_entry(std::string_view name, const item_validator *validator)
 			: m_name(name)
 			, m_validator(validator)
 		{
@@ -1117,6 +1244,7 @@ class category
 		{
 		}
 
+// TODO: NEED TO FIX THIS!
 		category *linked;
 		const link_validator *v;
 	};
@@ -1132,12 +1260,12 @@ class category
 
 	// --------------------------------------------------------------------
 
-	void swap_item(uint16_t column_ix, row_handle &a, row_handle &b);
+	void swap_item(uint16_t item_ix, row_handle &a, row_handle &b);
 
 	// --------------------------------------------------------------------
 
 	std::string m_name;
-	std::vector<item_column> m_columns;
+	std::vector<item_entry> m_items;
 	const validator *m_validator = nullptr;
 	const category_validator *m_cat_validator = nullptr;
 	std::vector<link> m_parent_links, m_child_links;

include/cif++/compound.hpp

@@ -138,7 +138,7 @@ struct compound_bond
 /// This information is derived from the CDD by default.
 ///
 /// To create compounds, you use the factory method. You can add your own
-/// compound definitions by calling the addExtraComponents function and
+/// compound definitions by calling the push_dictionary function and
 /// pass it a valid CCD formatted file.
 
 class compound
@@ -166,17 +166,27 @@ class compound
 		return m_id == "HOH" or m_id == "H2O" or m_id == "WAT";
 	}
 
+	/** \brief Return whether this compound has a type of either 'peptide linking' or 'L-peptide linking' */
+	bool is_peptide() const;
+
+	/** \brief Return whether this compound has a type of either 'DNA linking' or 'RNA linking' */
+	bool is_base() const;
+
+	char one_letter_code() const { return m_one_letter_code; }; ///< Return the one letter code to use in a canonical sequence. If unknown the value '\0' is returned
+	std::string parent_id() const { return m_parent_id; };      ///< Return the parent id code in case a parent is specified (e.g. MET for MSE)
+
   private:
 	friend class compound_factory_impl;
+	friend class local_compound_factory_impl;
 
 	compound(cif::datablock &db);
-	compound(cif::datablock &db, const std::string &id, const std::string &name, const std::string &type, const std::string &group);
-
+	
 	std::string m_id;
 	std::string m_name;
 	std::string m_type;
-	std::string m_group;
 	std::string m_formula;
+	char m_one_letter_code = 0;
+	std::string m_parent_id;
 	float m_formula_weight = 0;
 	int m_formal_charge = 0;
 	std::vector<compound_atom> m_atoms;
@@ -214,29 +224,71 @@ class compound_factory
 	/// Override any previously loaded dictionary with @a inDictFile
 	void push_dictionary(const std::filesystem::path &inDictFile);
 
+	/** @brief Override any previously loaded dictionary with the data in @a file
+	 *
+	 * @note experimental feature
+	 *
+	 * Load the file @a file as a source for compound information. This may
+	 * be e.g. a regular mmCIF file with extra files containing compound
+	 * information.
+	 *
+	 * Be carefull to remove the block again, best use @ref cif::compound_source
+	 * as a stack based object.
+	 */
+
+	void push_dictionary(const file &file);
+
 	/// Remove the last pushed dictionary
 	void pop_dictionary();
 
 	/// Return whether @a res_name is a valid and known peptide
+	[[deprecated("use is_peptide or is_std_peptide instead)")]]
 	bool is_known_peptide(const std::string &res_name) const;
 
 	/// Return whether @a res_name is a valid and known base
+	[[deprecated("use is_base or is_std_base instead)")]]
 	bool is_known_base(const std::string &res_name) const;
 
+	/// Return whether @a res_name is a peptide
+	bool is_peptide(std::string_view res_name) const;
+
+	/// Return whether @a res_name is a base
+	bool is_base(std::string_view res_name) const;
+
+	/// Return whether @a res_name is one of the standard peptides
+	bool is_std_peptide(std::string_view res_name) const;
+
+	/// Return whether @a res_name is one of the standard bases
+	bool is_std_base(std::string_view res_name) const;
+
+	/// Return whether @a res_name is a monomer (either base or peptide)
+	bool is_monomer(std::string_view res_name) const;
+
+	/// Return whether @a res_name is one of the standard bases or peptides
+	bool is_std_monomer(std::string_view res_name) const
+	{
+		return is_std_base(res_name) or is_std_peptide(res_name);
+	}
+
+	bool is_water(std::string_view res_name) const
+	{
+		return res_name == "HOH" or res_name == "H2O" or res_name == "WAT";
+	}
+
 	/// \brief Create the compound object for \a id
 	///
 	/// This will create the compound instance for \a id if it doesn't exist already.
 	/// The result is owned by this factory and should not be deleted by the user.
 	/// \param id	The compound ID, a three letter code usually
 	/// \result		The compound, or nullptr if it could not be created (missing info)
-	const compound *create(std::string id);
+	const compound *create(std::string_view id);
 
 	~compound_factory();
 
 	CIFPP_EXPORT static const std::map<std::string, char> kAAMap, ///< Globally accessible static list of the default amino acids
 		kBaseMap;                                                 ///< Globally accessible static list of the default bases
 
-	void report_missing_compound(const std::string &compound_id);
+	void report_missing_compound(std::string_view compound_id);
 
   private:
 	compound_factory();
@@ -251,4 +303,35 @@ class compound_factory
 	std::shared_ptr<compound_factory_impl> m_impl;
 };
 
+// --------------------------------------------------------------------
+
+/**
+ * @brief Stack based source for compound info.
+ *
+ * Use this class to temporarily add a compound source to the
+ * compound_factory.
+ *
+ * @code{.cpp}
+ * cif::file f("1cbs-with-custom-rea.cif");
+ * cif::compound_source cs(f);
+ *
+ * auto &cf = cif::compound_factory::instance();
+ * auto rea_compound = cf.create("REA");
+ * @endcode
+ */
+
+class compound_source
+{
+  public:
+	compound_source(const cif::file &file)
+	{
+		cif::compound_factory::instance().push_dictionary(file);
+	}
+
+	~compound_source()
+	{
+		cif::compound_factory::instance().pop_dictionary();
+	}
+};
+
 } // namespace cif

include/cif++/condition.hpp

@@ -29,6 +29,7 @@
 #include "cif++/row.hpp"
 
 #include <cassert>
+#include <concepts>
 #include <functional>
 #include <iostream>
 #include <regex>
@@ -39,17 +40,17 @@
  * query you can use to find rows in a @ref cif::category
  *
  * Conditions are created as standard C++ expressions. That means
- * you can use the standard comparison operators to compare field
+ * you can use the standard comparison operators to compare item
  * contents with a value and boolean operators to chain everything
  * together.
  *
- * To create a query that simply compares one field with one value:
+ * To create a query that simply compares one item with one value:
  *
  * @code {.cpp}
  * cif::condition c = cif::key("id") == 1;
  * @endcode
  * 
- * That will find rows where the ID field contains the number 1. If
+ * That will find rows where the ID item contains the number 1. If
  * using cif::key is a bit too much typing, you can also write:
  * 
  * @code{.cpp}
@@ -64,7 +65,7 @@
  * auto c3 = "id"_key == 1 or "id"_key == 2;
  * @endcode
  * 
- * There are some special values you can use. To find rows with field that
+ * There are some special values you can use. To find rows with item that
  * do not have a value:
  * 
  * @code{.cpp}
@@ -83,7 +84,7 @@
  * auto c6 = cif::all;
  * @endcode
  * 
- * And when you want to search for any column containing the value 'foo':
+ * And when you want to search for any item containing the value 'foo':
  * 
  * @code{.cpp}
  * auto c7 = cif::any == "foo";
@@ -104,31 +105,40 @@ namespace cif
 /// we declare a function to access its contents
 
 /**
- * @brief Get the fields that can be used as key in conditions for a category
+ * @brief Get the items that can be used as key in conditions for a category
  * 
- * @param cat The category whose fields to return
- * @return iset The set of key field names
+ * @param cat The category whose items to return
+ * @return iset The set of key item names
  */
+[[deprecated("use get_category_items instead")]]
 iset get_category_fields(const category &cat);
 
 /**
- * @brief Get the column index for column @a col in category @a cat
+ * @brief Get the items that can be used as key in conditions for a category
  * 
- * @param cat The category
- * @param col The name of the column
- * @return uint16_t The index
+ * @param cat The category whose items to return
+ * @return iset The set of key field names
  */
-uint16_t get_column_ix(const category &cat, std::string_view col);
+iset get_category_items(const category &cat);
 
 /**
- * @brief Return whether the column @a col in category @a cat has a primitive type of *uchar*
+ * @brief Get the item index for item @a col in category @a cat
  * 
  * @param cat The category
- * @param col The column name
+ * @param col The name of the item
+ * @return uint16_t The index
+ */
+uint16_t get_item_ix(const category &cat, std::string_view col);
+
+/**
+ * @brief Return whether the item @a col in category @a cat has a primitive type of *uchar*
+ * 
+ * @param cat The category
+ * @param col The item name
  * @return true If the primitive type is of type *uchar*
  * @return false If the primitive type is not of type *uchar*
  */
-bool is_column_type_uchar(const category &cat, std::string_view col);
+bool is_item_type_uchar(const category &cat, std::string_view col);
 
 // --------------------------------------------------------------------
 // some more templates to be able to do querying
@@ -219,7 +229,7 @@ class condition
 
 	/**
 	 * @brief Prepare the condition to be used on category @a c. This will
-	 * take care of setting the correct indices for fields e.g.
+	 * take care of setting the correct indices for items e.g.
 	 * 
 	 * @param c The category this query should act upon
 	 */
@@ -305,14 +315,14 @@ namespace detail
 {
 	struct key_is_empty_condition_impl : public condition_impl
 	{
-		key_is_empty_condition_impl(const std::string &item_tag)
-			: m_item_tag(item_tag)
+		key_is_empty_condition_impl(const std::string &item_name)
+			: m_item_name(item_name)
 		{
 		}
 
 		condition_impl *prepare(const category &c) override
 		{
-			m_item_ix = get_column_ix(c, m_item_tag);
+			m_item_ix = get_item_ix(c, m_item_name);
 			return this;
 		}
 
@@ -323,23 +333,23 @@ namespace detail
 
 		void str(std::ostream &os) const override
 		{
-			os << m_item_tag << " IS NULL";
+			os << m_item_name << " IS NULL";
 		}
 
-		std::string m_item_tag;
+		std::string m_item_name;
 		uint16_t m_item_ix = 0;
 	};
 
 	struct key_is_not_empty_condition_impl : public condition_impl
 	{
-		key_is_not_empty_condition_impl(const std::string &item_tag)
-			: m_item_tag(item_tag)
+		key_is_not_empty_condition_impl(const std::string &item_name)
+			: m_item_name(item_name)
 		{
 		}
 
 		condition_impl *prepare(const category &c) override
 		{
-			m_item_ix = get_column_ix(c, m_item_tag);
+			m_item_ix = get_item_ix(c, m_item_name);
 			return this;
 		}
 
@@ -350,18 +360,18 @@ namespace detail
 
 		void str(std::ostream &os) const override
 		{
-			os << m_item_tag << " IS NOT NULL";
+			os << m_item_name << " IS NOT NULL";
 		}
 
-		std::string m_item_tag;
+		std::string m_item_name;
 		uint16_t m_item_ix = 0;
 	};
 
 	struct key_equals_condition_impl : public condition_impl
 	{
 		key_equals_condition_impl(item &&i)
-			: m_item_tag(i.name())
-			, m_value(i.value())
+			: m_item_name(i.name())
+			, m_value(std::forward<item>(i).value())
 		{
 		}
 
@@ -374,7 +384,7 @@ namespace detail
 
 		void str(std::ostream &os) const override
 		{
-			os << m_item_tag << (m_icase ? "^ " : " ") << " == " << m_value;
+			os << m_item_name << (m_icase ? "^ " : " ") << " == " << m_value;
 		}
 
 		virtual std::optional<row_handle> single() const override
@@ -390,13 +400,13 @@ namespace detail
 				if (m_single_hit.has_value() or ri->m_single_hit.has_value())
 					return m_single_hit == ri->m_single_hit;
 				else
-					// watch out, both m_item_ix might be the same while tags might be diffent (in case they both do not exist in the category)
-					return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_tag == ri->m_item_tag;
+					// watch out, both m_item_ix might be the same while item_names might be diffent (in case they both do not exist in the category)
+					return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_name == ri->m_item_name;
 			}
 			return this == rhs;
 		}
 
-		std::string m_item_tag;
+		std::string m_item_name;
 		uint16_t m_item_ix = 0;
 		bool m_icase = false;
 		std::string m_value;
@@ -406,7 +416,7 @@ namespace detail
 	struct key_equals_or_empty_condition_impl : public condition_impl
 	{
 		key_equals_or_empty_condition_impl(key_equals_condition_impl *equals)
-			: m_item_tag(equals->m_item_tag)
+			: m_item_name(equals->m_item_name)
 			, m_value(equals->m_value)
 			, m_icase(equals->m_icase)
 			, m_single_hit(equals->m_single_hit)
@@ -415,8 +425,8 @@ namespace detail
 
 		condition_impl *prepare(const category &c) override
 		{
-			m_item_ix = get_column_ix(c, m_item_tag);
-			m_icase = is_column_type_uchar(c, m_item_tag);
+			m_item_ix = get_item_ix(c, m_item_name);
+			m_icase = is_item_type_uchar(c, m_item_name);
 			return this;
 		}
 
@@ -432,7 +442,7 @@ namespace detail
 
 		void str(std::ostream &os) const override
 		{
-			os << '(' << m_item_tag << (m_icase ? "^ " : " ") << " == " << m_value << " OR " << m_item_tag << " IS NULL)";
+			os << '(' << m_item_name << (m_icase ? "^ " : " ") << " == " << m_value << " OR " << m_item_name << " IS NULL)";
 		}
 
 		virtual std::optional<row_handle> single() const override
@@ -448,24 +458,124 @@ namespace detail
 				if (m_single_hit.has_value() or ri->m_single_hit.has_value())
 					return m_single_hit == ri->m_single_hit;
 				else
-					// watch out, both m_item_ix might be the same while tags might be diffent (in case they both do not exist in the category)
-					return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_tag == ri->m_item_tag;
+					// watch out, both m_item_ix might be the same while item_names might be diffent (in case they both do not exist in the category)
+					return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_name == ri->m_item_name;
 			}
 			return this == rhs;
 		}
 
-		std::string m_item_tag;
+		std::string m_item_name;
 		uint16_t m_item_ix = 0;
 		std::string m_value;
 		bool m_icase = false;
 		std::optional<row_handle> m_single_hit;
 	};
 
+	struct key_equals_number_condition_impl : public condition_impl
+	{
+		key_equals_number_condition_impl(const std::string &name, double v)
+			: m_item_name(name)
+			, m_value(v)
+		{
+		}
+
+		condition_impl *prepare(const category &c) override;
+
+		bool test(row_handle r) const override
+		{
+			return m_single_hit.has_value() ? *m_single_hit == r : r[m_item_ix].compare(m_value) == 0;
+		}
+
+		void str(std::ostream &os) const override
+		{
+			os << m_item_name << " == " << m_value;
+		}
+
+		virtual std::optional<row_handle> single() const override
+		{
+			return m_single_hit;
+		}
+
+		virtual bool equals(const condition_impl *rhs) const override
+		{
+			if (typeid(*rhs) == typeid(key_equals_number_condition_impl))
+			{
+				auto ri = static_cast<const key_equals_number_condition_impl *>(rhs);
+				if (m_single_hit.has_value() or ri->m_single_hit.has_value())
+					return m_single_hit == ri->m_single_hit;
+				else
+					// watch out, both m_item_ix might be the same while item_names might be diffent (in case they both do not exist in the category)
+					return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_name == ri->m_item_name;
+			}
+			return this == rhs;
+		}
+
+		std::string m_item_name;
+		uint16_t m_item_ix = 0;
+		double m_value;
+		std::optional<row_handle> m_single_hit;
+	};
+
+	struct key_equals_number_or_empty_condition_impl : public condition_impl
+	{
+		key_equals_number_or_empty_condition_impl(key_equals_number_condition_impl *equals)
+			: m_item_name(equals->m_item_name)
+			, m_value(equals->m_value)
+			, m_single_hit(equals->m_single_hit)
+		{
+		}
+
+		condition_impl *prepare(const category &c) override
+		{
+			m_item_ix = get_item_ix(c, m_item_name);
+			return this;
+		}
+
+		bool test(row_handle r) const override
+		{
+			bool result = false;
+			if (m_single_hit.has_value())
+				result = *m_single_hit == r;
+			else
+				result = r[m_item_ix].empty() or r[m_item_ix].compare(m_value) == 0;
+			return result;
+		}
+
+		void str(std::ostream &os) const override
+		{
+			os << '(' << m_item_name << " == " << m_value << " OR " << m_item_name << " IS NULL)";
+		}
+
+		virtual std::optional<row_handle> single() const override
+		{
+			return m_single_hit;
+		}
+
+		virtual bool equals(const condition_impl *rhs) const override
+		{
+			if (typeid(*rhs) == typeid(key_equals_number_or_empty_condition_impl))
+			{
+				auto ri = static_cast<const key_equals_number_or_empty_condition_impl *>(rhs);
+				if (m_single_hit.has_value() or ri->m_single_hit.has_value())
+					return m_single_hit == ri->m_single_hit;
+				else
+					// watch out, both m_item_ix might be the same while item_names might be diffent (in case they both do not exist in the category)
+					return m_item_ix == ri->m_item_ix and m_value == ri->m_value and m_item_name == ri->m_item_name;
+			}
+			return this == rhs;
+		}
+
+		std::string m_item_name;
+		uint16_t m_item_ix = 0;
+		double m_value;
+		std::optional<row_handle> m_single_hit;
+	};
+
 	struct key_compare_condition_impl : public condition_impl
 	{
 		template <typename COMP>
-		key_compare_condition_impl(const std::string &item_tag, COMP &&comp, const std::string &s)
-			: m_item_tag(item_tag)
+		key_compare_condition_impl(const std::string &item_name, COMP &&comp, const std::string &s)
+			: m_item_name(item_name)
 			, m_compare(std::move(comp))
 			, m_str(s)
 		{
@@ -473,8 +583,8 @@ namespace detail
 
 		condition_impl *prepare(const category &c) override
 		{
-			m_item_ix = get_column_ix(c, m_item_tag);
-			m_icase = is_column_type_uchar(c, m_item_tag);
+			m_item_ix = get_item_ix(c, m_item_name);
+			m_icase = is_item_type_uchar(c, m_item_name);
 			return this;
 		}
 
@@ -485,10 +595,10 @@ namespace detail
 
 		void str(std::ostream &os) const override
 		{
-			os << m_item_tag << (m_icase ? "^ " : " ") << m_str;
+			os << m_item_name << (m_icase ? "^ " : " ") << m_str;
 		}
 
-		std::string m_item_tag;
+		std::string m_item_name;
 		uint16_t m_item_ix = 0;
 		bool m_icase = false;
 		std::function<bool(row_handle, bool)> m_compare;
@@ -497,8 +607,8 @@ namespace detail
 
 	struct key_matches_condition_impl : public condition_impl
 	{
-		key_matches_condition_impl(const std::string &item_tag, const std::regex &rx)
-			: m_item_tag(item_tag)
+		key_matches_condition_impl(const std::string &item_name, const std::regex &rx)
+			: m_item_name(item_name)
 			, m_item_ix(0)
 			, mRx(rx)
 		{
@@ -506,7 +616,7 @@ namespace detail
 
 		condition_impl *prepare(const category &c) override
 		{
-			m_item_ix = get_column_ix(c, m_item_tag);
+			m_item_ix = get_item_ix(c, m_item_name);
 			return this;
 		}
 
@@ -518,10 +628,10 @@ namespace detail
 
 		void str(std::ostream &os) const override
 		{
-			os << m_item_tag << " =~ expression";
+			os << m_item_name << " =~ expression";
 		}
 
-		std::string m_item_tag;
+		std::string m_item_name;
 		uint16_t m_item_ix;
 		std::regex mRx;
 	};
@@ -541,7 +651,7 @@ namespace detail
 			auto &c = r.get_category();
 
 			bool result = false;
-			for (auto &f : get_category_fields(c))
+			for (auto &f : get_category_items(c))
 			{
 				try
 				{
@@ -579,7 +689,7 @@ namespace detail
 			auto &c = r.get_category();
 
 			bool result = false;
-			for (auto &f : get_category_fields(c))
+			for (auto &f : get_category_items(c))
 			{
 				try
 				{
@@ -864,19 +974,40 @@ inline condition operator or(condition &&a, condition &&b)
 			auto ci = static_cast<detail::key_equals_condition_impl *>(a.m_impl);
 			auto ce = static_cast<detail::key_is_empty_condition_impl *>(b.m_impl);
 
-			if (ci->m_item_tag == ce->m_item_tag)
+			if (ci->m_item_name == ce->m_item_name)
 				return condition(new detail::key_equals_or_empty_condition_impl(ci));
 		}
-		else if (typeid(*b.m_impl) == typeid(detail::key_equals_condition_impl) and
+		
+		if (typeid(*b.m_impl) == typeid(detail::key_equals_condition_impl) and
 				 typeid(*a.m_impl) == typeid(detail::key_is_empty_condition_impl))
 		{
 			auto ci = static_cast<detail::key_equals_condition_impl *>(b.m_impl);
 			auto ce = static_cast<detail::key_is_empty_condition_impl *>(a.m_impl);
 
-			if (ci->m_item_tag == ce->m_item_tag)
+			if (ci->m_item_name == ce->m_item_name)
 				return condition(new detail::key_equals_or_empty_condition_impl(ci));
 		}
 
+		if (typeid(*a.m_impl) == typeid(detail::key_equals_number_condition_impl) and
+			typeid(*b.m_impl) == typeid(detail::key_is_empty_condition_impl))
+		{
+			auto ci = static_cast<detail::key_equals_number_condition_impl *>(a.m_impl);
+			auto ce = static_cast<detail::key_is_empty_condition_impl *>(b.m_impl);
+
+			if (ci->m_item_name == ce->m_item_name)
+				return condition(new detail::key_equals_number_or_empty_condition_impl(ci));
+		}
+		
+		if (typeid(*b.m_impl) == typeid(detail::key_equals_number_condition_impl) and
+				 typeid(*a.m_impl) == typeid(detail::key_is_empty_condition_impl))
+		{
+			auto ci = static_cast<detail::key_equals_number_condition_impl *>(b.m_impl);
+			auto ce = static_cast<detail::key_is_empty_condition_impl *>(a.m_impl);
+
+			if (ci->m_item_name == ce->m_item_name)
+				return condition(new detail::key_equals_number_or_empty_condition_impl(ci));
+		}
+
 		return condition(new detail::or_condition_impl(std::move(a), std::move(b)));
 	}
 
@@ -887,7 +1018,7 @@ inline condition operator or(condition &&a, condition &&b)
 }
 
 /**
- * @brief A helper class to make it possible to search for empty fields (NULL)
+ * @brief A helper class to make it possible to search for empty items (NULL)
  * 
  * @code{.cpp}
  * "id"_key == cif::empty_type();
@@ -909,44 +1040,57 @@ struct empty_type
 inline constexpr empty_type null = empty_type();
 
 /**
- * @brief Class to use in creating conditions, creates a reference to a field or column
+ * @brief Class to use in creating conditions, creates a reference to a item or item
  * 
  */
 struct key
 {
 	/**
-	 * @brief Construct a new key object using @a itemTag as name
+	 * @brief Construct a new key object using @a item_name as name
 	 * 
-	 * @param itemTag 
+	 * @param item_name 
 	 */
-	explicit key(const std::string &itemTag)
-		: m_item_tag(itemTag)
+	explicit key(const std::string &item_name)
+		: m_item_name(item_name)
 	{
 	}
 
 	/**
-	 * @brief Construct a new key object using @a itemTag as name
+	 * @brief Construct a new key object using @a item_name as name
 	 * 
-	 * @param itemTag 
+	 * @param item_name 
 	 */
-	explicit key(const char *itemTag)
-		: m_item_tag(itemTag)
+	explicit key(const char *item_name)
+		: m_item_name(item_name)
+	{
+	}
+
+	/**
+	 * @brief Construct a new key object using @a item_name as name
+	 * 
+	 * @param item_name 
+	 */
+	explicit key(std::string_view item_name)
+		: m_item_name(item_name)
 	{
 	}
 
 	key(const key &) = delete;
 	key &operator=(const key &) = delete;
 
-	std::string m_item_tag; ///< The column name
+	std::string m_item_name; ///< The item name
 };
 
-/**
- * @brief Operator to create an equals condition based on a key @a key and a value @a v
- */
 template <typename T>
+concept Numeric = ((std::is_floating_point_v<T> or std::is_integral_v<T>) and not std::is_same_v<T, bool>);
+
+/**
+ * @brief Operator to create an equals condition based on a key @a key and a numeric value @a v
+ */
+template <Numeric T>
 condition operator==(const key &key, const T &v)
 {
-	return condition(new detail::key_equals_condition_impl({ key.m_item_tag, v }));
+	return condition(new detail::key_equals_number_condition_impl(key.m_item_name, v));
 }
 
 /**
@@ -955,9 +1099,19 @@ condition operator==(const key &key, const T &v)
 inline condition operator==(const key &key, std::string_view value)
 {
 	if (not value.empty())
-		return condition(new detail::key_equals_condition_impl({ key.m_item_tag, value }));
+		return condition(new detail::key_equals_condition_impl({ key.m_item_name, value }));
 	else
-		return condition(new detail::key_is_empty_condition_impl(key.m_item_tag));
+		return condition(new detail::key_is_empty_condition_impl(key.m_item_name));
+}
+
+/**
+ * @brief Operator to create an equals condition based on a key @a key and a value @a value
+ */
+template <typename T>
+	requires std::is_same_v<T, bool>
+inline condition operator==(const key &key, T value)
+{
+	return condition(new detail::key_equals_condition_impl({ key.m_item_name, value ? "y" : "n" }));
 }
 
 /**
@@ -980,60 +1134,116 @@ inline condition operator!=(const key &key, std::string_view value)
 /**
  * @brief Operator to create a greater than condition based on a key @a key and a value @a v
  */
-template <typename T>
+template <Numeric T>
 condition operator>(const key &key, const T &v)
 {
 	std::ostringstream s;
 	s << " > " << v;
 
 	return condition(new detail::key_compare_condition_impl(
-		key.m_item_tag, [tag = key.m_item_tag, v](row_handle r, bool icase)
-		{ return r[tag].template compare<T>(v, icase) > 0; },
+		key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase)
+		{ return r[item_name].compare(v) > 0; },
 		s.str()));
 }
 
 /**
  * @brief Operator to create a greater than or equals condition based on a key @a key and a value @a v
  */
-template <typename T>
+template <Numeric T>
 condition operator>=(const key &key, const T &v)
 {
 	std::ostringstream s;
 	s << " >= " << v;
 
 	return condition(new detail::key_compare_condition_impl(
-		key.m_item_tag, [tag = key.m_item_tag, v](row_handle r, bool icase)
-		{ return r[tag].template compare<T>(v, icase) >= 0; },
+		key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase)
+		{ return r[item_name].compare(v) >= 0; },
 		s.str()));
 }
 
 /**
  * @brief Operator to create a less than condition based on a key @a key and a value @a v
  */
-template <typename T>
+template <Numeric T>
 condition operator<(const key &key, const T &v)
 {
 	std::ostringstream s;
 	s << " < " << v;
 
 	return condition(new detail::key_compare_condition_impl(
-		key.m_item_tag, [tag = key.m_item_tag, v](row_handle r, bool icase)
-		{ return r[tag].template compare<T>(v, icase) < 0; },
+		key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase)
+		{ return r[item_name].compare(v) < 0; },
 		s.str()));
 }
 
 /**
  * @brief Operator to create a less than or equals condition based on a key @a key and a value @a v
  */
-template <typename T>
+template <Numeric T>
 condition operator<=(const key &key, const T &v)
 {
 	std::ostringstream s;
 	s << " <= " << v;
 
 	return condition(new detail::key_compare_condition_impl(
-		key.m_item_tag, [tag = key.m_item_tag, v](row_handle r, bool icase)
-		{ return r[tag].template compare<T>(v, icase) <= 0; },
+		key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase)
+		{ return r[item_name].compare(v) <= 0; },
+		s.str()));
+}
+
+/**
+ * @brief Operator to create a greater than condition based on a key @a key and a value @a v
+ */
+inline condition operator>(const key &key, std::string_view v)
+{
+	std::ostringstream s;
+	s << " > " << v;
+
+	return condition(new detail::key_compare_condition_impl(
+		key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase)
+		{ return r[item_name].compare(v, icase) > 0; },
+		s.str()));
+}
+
+/**
+ * @brief Operator to create a greater than or equals condition based on a key @a key and a value @a v
+ */
+inline condition operator>=(const key &key, std::string_view v)
+{
+	std::ostringstream s;
+	s << " >= " << v;
+
+	return condition(new detail::key_compare_condition_impl(
+		key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase)
+		{ return r[item_name].compare(v, icase) >= 0; },
+		s.str()));
+}
+
+/**
+ * @brief Operator to create a less than condition based on a key @a key and a value @a v
+ */
+inline condition operator<(const key &key, std::string_view v)
+{
+	std::ostringstream s;
+	s << " < " << v;
+
+	return condition(new detail::key_compare_condition_impl(
+		key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase)
+		{ return r[item_name].compare(v, icase) < 0; },
+		s.str()));
+}
+
+/**
+ * @brief Operator to create a less than or equals condition based on a key @a key and a value @a v
+ */
+inline condition operator<=(const key &key, std::string_view v)
+{
+	std::ostringstream s;
+	s << " <= " << v;
+
+	return condition(new detail::key_compare_condition_impl(
+		key.m_item_name, [item_name = key.m_item_name, v](row_handle r, bool icase)
+		{ return r[item_name].compare(v, icase) <= 0; },
 		s.str()));
 }
 
@@ -1042,7 +1252,7 @@ condition operator<=(const key &key, const T &v)
  */
 inline condition operator==(const key &key, const std::regex &rx)
 {
-	return condition(new detail::key_matches_condition_impl(key.m_item_tag, rx));
+	return condition(new detail::key_matches_condition_impl(key.m_item_name, rx));
 }
 
 /**
@@ -1050,7 +1260,7 @@ inline condition operator==(const key &key, const std::regex &rx)
  */
 inline condition operator==(const key &key, const empty_type &)
 {
-	return condition(new detail::key_is_empty_condition_impl(key.m_item_tag));
+	return condition(new detail::key_is_empty_condition_impl(key.m_item_name));
 }
 
 /**
@@ -1058,20 +1268,33 @@ inline condition operator==(const key &key, const empty_type &)
  */
 inline condition operator!=(const key &key, const empty_type &)
 {
-	return condition(new detail::key_is_not_empty_condition_impl(key.m_item_tag));
+	return condition(new detail::key_is_not_empty_condition_impl(key.m_item_name));
 }
 
 /**
- * @brief Create a condition to search any column for a value @a v if @a v contains a value
+ * @brief Create a condition to search any item for a value @a v if @a v contains a value
  * compare to null if not.
  */
 template <typename T>
 condition operator==(const key &key, const std::optional<T> &v)
 {
 	if (v.has_value())
-		return condition(new detail::key_equals_condition_impl({ key.m_item_tag, *v }));
+		return condition(new detail::key_equals_condition_impl({ key.m_item_name, *v }));
 	else
-		return condition(new detail::key_is_empty_condition_impl(key.m_item_tag));
+		return condition(new detail::key_is_empty_condition_impl(key.m_item_name));
+}
+
+/**
+ * @brief Create a condition to search any item for a value @a v if @a v contains a value
+ * compare to null if not.
+ */
+template <typename T>
+condition operator!=(const key &key, const std::optional<T> &v)
+{
+	if (v.has_value())
+		return condition(new detail::not_condition_impl(condition(new detail::key_equals_condition_impl({ key.m_item_name, *v }))));
+	else
+		return condition(new detail::not_condition_impl(condition(new detail::key_is_empty_condition_impl(key.m_item_name))));
 }
 
 /**
@@ -1089,12 +1312,12 @@ struct any_type
 /** @endcond */
 
 /**
- * @brief A helper for any field constructs
+ * @brief A helper for any item constructs
  */
 inline constexpr any_type any = any_type{};
 
 /**
- * @brief Create a condition to search any column for a value @a v
+ * @brief Create a condition to search any item for a value @a v
  */
 template <typename T>
 condition operator==(const any_type &, const T &v)
@@ -1103,7 +1326,7 @@ condition operator==(const any_type &, const T &v)
 }
 
 /**
- * @brief Create a condition to search any column for a regular expression @a rx
+ * @brief Create a condition to search any item for a regular expression @a rx
  */
 inline condition operator==(const any_type &, const std::regex &rx)
 {
@@ -1121,13 +1344,13 @@ inline condition all()
 namespace literals
 {
 	/**
-	 * @brief Return a cif::key for the column name @a text
+	 * @brief Return a cif::key for the item name @a text
 	 * 
-	 * @param text The name of the column
+	 * @param text The name of the item
 	 * @param length The length of @a text
 	 * @return key The cif::key created
 	 */
-	inline key operator""_key(const char *text, size_t length)
+	inline key operator""_key(const char *text, std::size_t length)
 	{
 		return key(std::string(text, length));
 	}

include/cif++/datablock.hpp

@@ -29,6 +29,8 @@
 #include "cif++/category.hpp"
 #include "cif++/forward_decl.hpp"
 
+#include <list>
+
 /** \file datablock.hpp
  * Each valid mmCIF file contains at least one @ref cif::datablock.
  * A datablock has a name and can contain one or more @ref cif::category "categories"
@@ -61,12 +63,26 @@ class datablock : public std::list<category>
 
 	/** @cond */
 	datablock(const datablock &);
-	datablock(datablock &&) = default;
 
-	datablock &operator=(const datablock &);
-	datablock &operator=(datablock &&) = default;
+	datablock(datablock &&db) noexcept
+	{
+		swap_(*this, db);
+	}
+
+	datablock &operator=(datablock db)
+	{
+		swap_(*this, db);
+		return *this;
+	}
 	/** @endcond */
 
+	friend void swap_(datablock &a, datablock &b) noexcept
+	{
+		std::swap(a.m_name, b.m_name);
+		std::swap(a.m_validator, b.m_validator);
+		std::swap(static_cast<std::list<category>&>(a), static_cast<std::list<category>&>(b));
+	}
+
 	// --------------------------------------------------------------------
 
 	/**
@@ -84,6 +100,12 @@ class datablock : public std::list<category>
 		m_name = name;
 	}
 
+	/**
+	 * @brief Attempt to load the dictionary specified in audit_conform category
+	 * 
+	 */
+	void load_dictionary();
+
 	/**
 	 * @brief Set the validator object to @a v
 	 * 
@@ -106,6 +128,15 @@ class datablock : public std::list<category>
 	 */
 	bool is_valid() const;
 
+	/**
+	 * @brief Validates the content of this datablock and all its content
+	 * and updates or removes the audit_conform category to match the result.
+	 * 
+	 * @return true If the content is valid
+	 * @return false If the content is not valid
+	 */
+	bool is_valid();
+
 	/**
 	 * @brief Validates all contained data for valid links between parents and children
 	 * as defined in the validator
@@ -169,7 +200,16 @@ class datablock : public std::list<category>
 	/**
 	 * @brief Get the preferred order of the categories when writing them
 	 */
-	std::vector<std::string> get_tag_order() const;
+	[[deprecated("use get_item_order instead")]]
+	std::vector<std::string> get_tag_order() const
+	{
+		return get_item_order();
+	}
+
+	/**
+	 * @brief Get the preferred order of the categories when writing them
+	 */
+	std::vector<std::string> get_item_order() const;
 
 	/**
 	 * @brief Write out the contents to @a os
@@ -177,9 +217,9 @@ class datablock : public std::list<category>
 	void write(std::ostream &os) const;
 
 	/**
-	 * @brief Write out the contents to @a os using the order defined in @a tag_order
+	 * @brief Write out the contents to @a os using the order defined in @a item_name_order
 	 */
-	void write(std::ostream &os, const std::vector<std::string> &tag_order);
+	void write(std::ostream &os, const std::vector<std::string> &item_name_order);
 
 	/**
 	 * @brief Friend operator<< to write datablock @a db to std::ostream @a os
@@ -202,4 +242,4 @@ class datablock : public std::list<category>
 	const validator *m_validator = nullptr;
 };
 
-} // namespace cif
+} // namespace cif

include/cif++/dictionary_parser.hpp

@@ -38,13 +38,8 @@ namespace cif
 {
 
 /**
- * @brief Parse the contents of @a is and create a new validator object with name @a name
+ * @brief Parse the contents of @a is and place content in validator @a v
  */
-validator parse_dictionary(std::string_view name, std::istream &is);
-
-/**
- * @brief Extend the definitions in validator @a v with the contents of stream @a is
- */
-void extend_dictionary(validator &v, std::istream &is);
+void parse_dictionary(validator &v, std::istream &is);
 
 } // namespace cif

include/cif++/file.hpp

@@ -85,11 +85,11 @@ class file : public std::list<datablock>
 	 * @param data The pointer to the character string with data to load
 	 * @param length The length of the data
 	 */
-	explicit file(const char *data, size_t length)
+	explicit file(const char *data, std::size_t length)
 	{
 		struct membuf : public std::streambuf
 		{
-			membuf(char *text, size_t length)
+			membuf(char *text, std::size_t length)
 			{
 				this->setg(text, text, text + length);
 			}
@@ -100,25 +100,24 @@ class file : public std::list<datablock>
 	}
 
 	/** @cond */
-	file(const file &) = default;
-	file(file &&) = default;
-	file &operator=(const file &) = default;
-	file &operator=(file &&) = default;
-	/** @endcond */
-
-	/**
-	 * @brief Set the validator object to @a v
-	 */
-	void set_validator(const validator *v);
-
-	/**
-	 * @brief Get the validator object
-	 */
-	const validator *get_validator() const
+	file(const file &rhs)
+		: std::list<datablock>(rhs)
 	{
-		return m_validator;
 	}
 
+	file(file &&rhs)
+	{
+		this->swap(rhs);
+	}
+
+	file &operator=(file f)
+	{
+		this->swap(f);
+		return *this;
+	}
+
+	/** @endcond */
+
 	/**
 	 * @brief Validate the content and return true if everything was valid.
 	 * 
@@ -153,21 +152,6 @@ class file : public std::list<datablock>
 	 */
 	bool validate_links() const;
 
-	/**
-	 * @brief Attempt to load a dictionary (validator) based on
-	 * the contents of the *audit_conform* category, if available.
-	 */
-	void load_dictionary();
-
-
-	/**
-	 * @brief Attempt to load the named dictionary @a name and
-	 * create a validator based on it.
-	 * 
-	 * @param name The name of the dictionary to load
-	 */
-	void load_dictionary(std::string_view name);
-
 	/**
 	 * @brief Return true if a datablock with the name @a name is part of this file
 	 */
@@ -220,6 +204,12 @@ class file : public std::list<datablock>
 	/** Load the data from @a is */
 	void load(std::istream &is);
 
+	/** Load the data from the file specified by @a p using validator @a v */
+	void load(const std::filesystem::path &p, const validator &v);
+
+	/** Load the data from @a is using validator @a v */
+	void load(std::istream &is, const validator &v);
+
 	/** Save the data to the file specified by @a p */
 	void save(const std::filesystem::path &p) const;
 
@@ -234,9 +224,6 @@ class file : public std::list<datablock>
 		f.save(os);
 		return os;
 	}
-
-  private:
-	const validator *m_validator = nullptr;
 };
 
-} // namespace cif
+} // namespace cif

include/cif++/format.hpp

@@ -125,7 +125,7 @@ class format_plus_arg
 
   private:
 
-	template <size_t... I>
+	template <std::size_t... I>
 	void copy_vargs(std::index_sequence<I...>)
 	{
 		((std::get<I>(m_vargs) = *std::get<I>(m_args)), ...);

include/cif++/gzio.hpp

@@ -36,7 +36,7 @@ namespace cif::gzio
 {
 
 /** The default buffer size to use */
-const size_t kDefaultBufferSize = 256;
+const std::size_t kDefaultBufferSize = 256;
 
 // --------------------------------------------------------------------
 
@@ -112,7 +112,7 @@ class basic_streambuf : public std::basic_streambuf<CharT, Traits>
 /// This implementation of streambuf can decompress (inflate) data compressed
 /// using zlib.
 
-template <typename CharT, typename Traits, size_t BufferSize = kDefaultBufferSize>
+template <typename CharT, typename Traits, std::size_t BufferSize = kDefaultBufferSize>
 class basic_igzip_streambuf : public basic_streambuf<CharT, Traits>
 {
   public:
@@ -317,7 +317,7 @@ class basic_igzip_streambuf : public basic_streambuf<CharT, Traits>
 ///
 /// This implementation of streambuf can compress (deflate) data using zlib.
 
-template <typename CharT, typename Traits, size_t BufferSize = kDefaultBufferSize>
+template <typename CharT, typename Traits, std::size_t BufferSize = kDefaultBufferSize>
 class basic_ogzip_streambuf : public basic_streambuf<CharT, Traits>
 {
   public:

include/cif++/item.hpp

@@ -44,7 +44,7 @@
 /** \file item.hpp
  *
  * This file contains the declaration of item but also the item_value and item_handle
- * These handle the storage of and access to the data for a single data field.
+ * These handle the storage of and access to the data for a single data item.
  */
 
 namespace cif
@@ -117,11 +117,9 @@ class item
 		char buffer[32];
 
 		auto r = to_chars(buffer, buffer + sizeof(buffer) - 1, value, chars_format::fixed, precision);
-		if (r.ec != std::errc())
+		if ((bool)r.ec)
 			throw std::runtime_error("Could not format number");
 
-		assert(r.ptr >= buffer and r.ptr < buffer + sizeof(buffer));
-		*r.ptr = 0;
 		m_value.assign(buffer, r.ptr - buffer);
 	}
 
@@ -138,11 +136,9 @@ class item
 		char buffer[32];
 
 		auto r = to_chars(buffer, buffer + sizeof(buffer) - 1, value, chars_format::general);
-		if (r.ec != std::errc())
+		if ((bool)r.ec)
 			throw std::runtime_error("Could not format number");
 
-		assert(r.ptr >= buffer and r.ptr < buffer + sizeof(buffer));
-		*r.ptr = 0;
 		m_value.assign(buffer, r.ptr - buffer);
 	}
 
@@ -155,11 +151,9 @@ class item
 		char buffer[32];
 
 		auto r = std::to_chars(buffer, buffer + sizeof(buffer) - 1, value);
-		if (r.ec != std::errc())
+		if ((bool)r.ec)
 			throw std::runtime_error("Could not format number");
 
-		assert(r.ptr >= buffer and r.ptr < buffer + sizeof(buffer));
-		*r.ptr = 0;
 		m_value.assign(buffer, r.ptr - buffer);
 	}
 
@@ -174,12 +168,21 @@ class item
 
 	/// \brief constructor for an item with name \a name and as
 	/// content value \a value
-	item(const std::string_view name, const std::string_view value)
+	item(const std::string_view name, std::string_view value)
 		: m_name(name)
 		, m_value(value)
 	{
 	}
 
+	/// \brief constructor for an item with name \a name and as
+	/// content value \a value
+	template<typename T, std::enable_if_t<std::is_same_v<T, std::string>, int> = 0>
+	item(const std::string_view name, T &&value)
+		: m_name(name)
+		, m_value(std::move(value))
+	{
+	}
+
 	/// \brief constructor for an item with name \a name and as
 	/// content the optional value \a value
 	template <typename T>
@@ -219,7 +222,8 @@ class item
 	/** @endcond */
 
 	std::string_view name() const { return m_name; }   ///< Return the name of the item
-	std::string_view value() const { return m_value; } ///< Return the value of the item
+	std::string_view value() const & { return m_value; } ///< Return the value of the item
+	std::string value() const && { return std::move(m_value); } ///< Return the value of the item
 
 	/// \brief replace the content of the stored value with \a v
 	void value(std::string_view v) { m_value = v; }
@@ -227,17 +231,17 @@ class item
 	/// \brief empty means either null or unknown
 	bool empty() const { return m_value.empty(); }
 
-	/// \brief returns true if the field contains '.'
+	/// \brief returns true if the item contains '.'
 	bool is_null() const { return m_value == "."; }
 
-	/// \brief returns true if the field contains '?'
+	/// \brief returns true if the item contains '?'
 	bool is_unknown() const { return m_value == "?"; }
 
 	/// \brief the length of the value string
-	size_t length() const { return m_value.length(); }
+	std::size_t length() const { return m_value.length(); }
 
 	/// \brief support for structured binding
-	template <size_t N>
+	template <std::size_t N>
 	decltype(auto) get() const
 	{
 		if constexpr (N == 0)
@@ -284,19 +288,16 @@ struct item_value
 	}
 
 	/** @cond */
-	item_value(item_value &&rhs)
+	item_value(item_value &&rhs) noexcept
 		: m_length(std::exchange(rhs.m_length, 0))
 		, m_storage(std::exchange(rhs.m_storage, 0))
 	{
 	}
 
-	item_value &operator=(item_value &&rhs)
+	item_value &operator=(item_value &&rhs) noexcept
 	{
-		if (this != &rhs)
-		{
-			m_length = std::exchange(rhs.m_length, m_length);
-			m_storage = std::exchange(rhs.m_storage, m_storage);
-		}
+		std::swap(m_length, rhs.m_length);
+		std::swap(m_storage, rhs.m_storage);
 		return *this;
 	}
 
@@ -318,7 +319,7 @@ struct item_value
 		return m_length != 0;
 	}
 
-	size_t m_length = 0; ///< Length of the data
+	std::size_t m_length = 0; ///< Length of the data
 	union
 	{
 		char m_local_data[8]; ///< Storage area for small strings (strings smaller than kBufferSize)
@@ -327,7 +328,7 @@ struct item_value
 	};
 
 	/** The maximum length of locally stored strings */
-	static constexpr size_t kBufferSize = sizeof(m_local_data);
+	static constexpr std::size_t kBufferSize = sizeof(m_local_data);
 
 	// By using std::string_view instead of c_str we obain a
 	// nice performance gain since we avoid many calls to strlen.
@@ -363,8 +364,35 @@ struct item_handle
 	template <typename T>
 	item_handle &operator=(const T &value)
 	{
-		item v{ "", value };
-		assign_value(v);
+		assign_value(item{ "", value }.value());
+		return *this;
+	}
+
+	/**
+	 * @brief Assign value @a value to the item referenced
+	 *
+	 * @tparam T Type of the value
+	 * @param value The value
+	 * @return reference to this item_handle
+	 */
+	template <typename T>
+	item_handle &operator=(T &&value)
+	{
+		assign_value(item{ "", std::forward<T>(value) }.value());
+		return *this;
+	}
+
+	/**
+	 * @brief Assign value @a value to the item referenced
+	 *
+	 * @tparam T Type of the value
+	 * @param value The value
+	 * @return reference to this item_handle
+	 */
+	template <std::size_t N>
+	item_handle &operator=(const char (&value)[N])
+	{
+		assign_value(item{ "", std::move(value) }.value());
 		return *this;
 	}
 
@@ -464,14 +492,14 @@ struct item_handle
 	/** Easy way to test for an empty item */
 	explicit operator bool() const { return not empty(); }
 
-	/// is_null return true if the field contains '.'
+	/// is_null return true if the item contains '.'
 	bool is_null() const
 	{
 		auto txt = text();
 		return txt.length() == 1 and txt.front() == '.';
 	}
 
-	/// is_unknown returns true if the field contains '?'
+	/// is_unknown returns true if the item contains '?'
 	bool is_unknown() const
 	{
 		auto txt = text();
@@ -484,11 +512,11 @@ struct item_handle
 	/**
 	 * @brief Construct a new item handle object
 	 *
-	 * @param column Column index
+	 * @param item Item index
 	 * @param row Reference to the row
 	 */
-	item_handle(uint16_t column, row_handle &row)
-		: m_column(column)
+	item_handle(uint16_t item, row_handle &row)
+		: m_item_ix(item)
 		, m_row_handle(row)
 	{
 	}
@@ -505,10 +533,10 @@ struct item_handle
   private:
 	item_handle();
 
-	uint16_t m_column;
+	uint16_t m_item_ix;
 	row_handle &m_row_handle;
 
-	void assign_value(const item &value);
+	void assign_value(std::string_view value);
 };
 
 // So sad that older gcc implementations of from_chars did not support floats yet...
@@ -532,7 +560,7 @@ struct item_handle::item_value_as<T, std::enable_if_t<std::is_arithmetic_v<T> an
 
 			std::from_chars_result r = (b + 1 < e and *b == '+' and std::isdigit(b[1])) ? selected_charconv<value_type>::from_chars(b + 1, e, result) : selected_charconv<value_type>::from_chars(b, e, result);
 
-			if (r.ec != std::errc() or r.ptr != e)
+			if ((bool)r.ec or r.ptr != e)
 			{
 				result = {};
 				if (cif::VERBOSE)
@@ -556,7 +584,7 @@ struct item_handle::item_value_as<T, std::enable_if_t<std::is_arithmetic_v<T> an
 
 		auto txt = ref.text();
 
-		if (txt.empty())
+		if (ref.empty())
 			result = 1;
 		else
 		{
@@ -567,7 +595,7 @@ struct item_handle::item_value_as<T, std::enable_if_t<std::is_arithmetic_v<T> an
 
 			std::from_chars_result r = (b + 1 < e and *b == '+' and std::isdigit(b[1])) ? selected_charconv<value_type>::from_chars(b + 1, e, v) : selected_charconv<value_type>::from_chars(b, e, v);
 
-			if (r.ec != std::errc() or r.ptr != e)
+			if ((bool)r.ec or r.ptr != e)
 			{
 				if (cif::VERBOSE)
 				{
@@ -580,6 +608,8 @@ struct item_handle::item_value_as<T, std::enable_if_t<std::is_arithmetic_v<T> an
 				}
 				result = 1;
 			}
+			else if (std::abs(v - value) <= std::numeric_limits<value_type>::epsilon())
+				result = 0;
 			else if (v < value)
 				result = -1;
 			else if (v > value)
@@ -634,7 +664,7 @@ struct item_handle::item_value_as<T, std::enable_if_t<std::is_same_v<T, bool>>>
 	}
 };
 
-template <size_t N>
+template <std::size_t N>
 struct item_handle::item_value_as<char[N]>
 {
 	static std::string convert(const item_handle &ref)

include/cif++/iterator.hpp

@@ -49,7 +49,7 @@ namespace cif
 /**
  * @brief Implementation of an iterator that can return
  * multiple values in a tuple. Of course, that tuple can
- * then used in structured binding to receive the values
+ * then be used in structured binding to receive the values
  * in a for loop e.g.
  *
  * @tparam Category The category for this iterator
@@ -67,7 +67,7 @@ class iterator_impl
 	/** @endcond */
 
 	/** variable that contains the number of elements in the tuple */
-	static constexpr size_t N = sizeof...(Ts);
+	static constexpr std::size_t N = sizeof...(Ts);
 
 	/** @cond */
 	using category_type = std::remove_cv_t<Category>;
@@ -84,41 +84,38 @@ class iterator_impl
 	iterator_impl() = default;
 
 	iterator_impl(const iterator_impl &rhs) = default;
+	iterator_impl(iterator_impl &&rhs) = default;
 
 	template <typename C2, typename... T2s>
 	iterator_impl(const iterator_impl<C2, T2s...> &rhs)
-		: m_category(rhs.m_category)
-		, m_current(rhs.m_current)
+		: m_current(const_cast<row_handle&>(rhs.m_current))
 		, m_value(rhs.m_value)
-		, m_column_ix(rhs.m_column_ix)
+		, m_item_ix(rhs.m_item_ix)
 	{
 	}
 
 	template <typename IRowType>
 	iterator_impl(iterator_impl<IRowType, Ts...> &rhs)
-		: m_category(rhs.m_category)
-		, m_current(const_cast<row_type *>(rhs.m_current))
+		: m_current(const_cast<row_handle&>(rhs.m_current))
 		, m_value(rhs.m_value)
-		, m_column_ix(rhs.m_column_ix)
+		, m_item_ix(rhs.m_item_ix)
 	{
 		m_value = get(std::make_index_sequence<N>());
 	}
 
 	template <typename IRowType>
 	iterator_impl(const iterator_impl<IRowType> &rhs, const std::array<uint16_t, N> &cix)
-		: m_category(rhs.m_category)
-		, m_current(rhs.m_current)
-		, m_column_ix(cix)
+		: m_current(const_cast<row_handle&>(rhs.m_current))
+		, m_item_ix(cix)
 	{
 		m_value = get(std::make_index_sequence<N>());
 	}
 
-	iterator_impl &operator=(const iterator_impl &i)
+	iterator_impl &operator=(iterator_impl i)
 	{
-		m_category = i.m_category;
-		m_current = i.m_current;
-		m_column_ix = i.m_column_ix;
-		m_value = i.m_value;
+		std::swap(m_current, i.m_current);
+		std::swap(m_item_ix, i.m_item_ix);
+		std::swap(m_value, i.m_value);
 		return *this;
 	}
 
@@ -136,18 +133,18 @@ class iterator_impl
 
 	operator const row_handle() const
 	{
-		return { *m_category, *m_current };
+		return m_current;
 	}
 
 	operator row_handle()
 	{
-		return { *m_category, *m_current };
+		return m_current;
 	}
 
 	iterator_impl &operator++()
 	{
-		if (m_current != nullptr)
-			m_current = m_current->m_next;
+		if (m_current)
+			m_current.m_row = m_current.m_row->m_next;
 
 		m_value = get(std::make_index_sequence<N>());
 
@@ -179,22 +176,15 @@ class iterator_impl
 	/** @endcond */
 
   private:
-	template <size_t... Is>
+	template <std::size_t... Is>
 	tuple_type get(std::index_sequence<Is...>) const
 	{
-		if (m_current != nullptr)
-		{
-			row_handle rh{ *m_category, *m_current };
-			return tuple_type{ rh[m_column_ix[Is]].template as<Ts>()... };
-		}
-
-		return {};
+		return m_current ? tuple_type{ m_current[m_item_ix[Is]].template as<Ts>()... } : tuple_type{};
 	}
 
-	category_type *m_category = nullptr;
-	row_type *m_current = nullptr;
+	row_handle m_current;
 	value_type m_value;
-	std::array<uint16_t, N> m_column_ix;
+	std::array<uint16_t, N> m_item_ix;
 };
 
 /**
@@ -219,37 +209,34 @@ class iterator_impl<Category>
 	using iterator_category = std::forward_iterator_tag;
 	using value_type = row_handle;
 	using difference_type = std::ptrdiff_t;
-	using pointer = row_handle;
-	using reference = row_handle;
+	using pointer = value_type *;
+	using reference = value_type &;
 
 	iterator_impl() = default;
 
 	iterator_impl(const iterator_impl &rhs) = default;
+	iterator_impl(iterator_impl &&rhs) = default;
 
 	template <typename C2>
 	iterator_impl(const iterator_impl<C2> &rhs)
-		: m_category(rhs.m_category)
-		, m_current(const_cast<row_type *>(rhs.m_current))
+		: m_current(const_cast<row_handle &>(rhs.m_current))
 	{
 	}
 
 	iterator_impl(Category &cat, row *current)
-		: m_category(const_cast<category_type *>(&cat))
-		, m_current(current)
+		: m_current(cat, *current)
 	{
 	}
 
 	template <typename IRowType>
 	iterator_impl(const iterator_impl<IRowType> &rhs, const std::array<uint16_t, 0> &)
-		: m_category(rhs.m_category)
-		, m_current(rhs.m_current)
+		: m_current(const_cast<row_handle &>(rhs.m_current))
 	{
 	}
 
-	iterator_impl &operator=(const iterator_impl &i)
+	iterator_impl &operator=(iterator_impl i)
 	{
-		m_category = i.m_category;
-		m_current = i.m_current;
+		std::swap(m_current, i.m_current);
 		return *this;
 	}
 
@@ -257,7 +244,7 @@ class iterator_impl<Category>
 
 	reference operator*()
 	{
-		return { *m_category, *m_current };
+		return m_current;
 	}
 
 	pointer operator->()
@@ -267,18 +254,18 @@ class iterator_impl<Category>
 
 	operator const row_handle() const
 	{
-		return { *m_category, *m_current };
+		return m_current;
 	}
 
 	operator row_handle()
 	{
-		return { *m_category, *m_current };
+		return m_current;
 	}
 
 	iterator_impl &operator++()
 	{
-		if (m_current != nullptr)
-			m_current = m_current->m_next;
+		if (m_current)
+			m_current.m_row = m_current.m_row->m_next;
 
 		return *this;
 	}
@@ -308,8 +295,7 @@ class iterator_impl<Category>
 	/** @endcond */
 
   private:
-	category_type *m_category = nullptr;
-	row_type *m_current = nullptr;
+	row_handle m_current;
 };
 
 /**
@@ -342,41 +328,38 @@ class iterator_impl<Category, T>
 	iterator_impl() = default;
 
 	iterator_impl(const iterator_impl &rhs) = default;
+	iterator_impl(iterator_impl &&rhs) = default;
 
 	template <typename C2, typename T2>
 	iterator_impl(const iterator_impl<C2, T2> &rhs)
-		: m_category(rhs.m_category)
-		, m_current(rhs.m_current)
+		: m_current(rhs.m_current)
 		, m_value(rhs.m_value)
-		, m_column_ix(rhs.m_column_ix)
+		, m_item_ix(rhs.m_item_ix)
 	{
 	}
 
 	template <typename IRowType>
 	iterator_impl(iterator_impl<IRowType, T> &rhs)
-		: m_category(rhs.m_category)
-		, m_current(const_cast<row_type *>(rhs.m_current))
+		: m_current(const_cast<row_handle&>(rhs.m_current))
 		, m_value(rhs.m_value)
-		, m_column_ix(rhs.m_column_ix)
-	{
-		m_value = get(m_current);
-	}
-
-	template <typename IRowType>
-	iterator_impl(const iterator_impl<IRowType> &rhs, const std::array<uint16_t, 1> &cix)
-		: m_category(rhs.m_category)
-		, m_current(rhs.m_current)
-		, m_column_ix(cix[0])
+		, m_item_ix(rhs.m_item_ix)
 	{
 		m_value = get();
 	}
 
-	iterator_impl &operator=(const iterator_impl &i)
+	template <typename IRowType>
+	iterator_impl(const iterator_impl<IRowType> &rhs, const std::array<uint16_t, 1> &cix)
+		: m_current(const_cast<row_handle&>(rhs.m_current))
+		, m_item_ix(cix[0])
 	{
-		m_category = i.m_category;
-		m_current = i.m_current;
-		m_column_ix = i.m_column_ix;
-		m_value = i.m_value;
+		m_value = get();
+	}
+
+	iterator_impl &operator=(iterator_impl i)
+	{
+		std::swap(m_current, i.m_current);
+		std::swap(m_item_ix, i.m_item_ix);
+		std::swap(m_value, i.m_value);
 		return *this;
 	}
 
@@ -394,18 +377,18 @@ class iterator_impl<Category, T>
 
 	operator const row_handle() const
 	{
-		return { *m_category, *m_current };
+		return m_current;
 	}
 
 	operator row_handle()
 	{
-		return { *m_category, *m_current };
+		return m_current;
 	}
 
 	iterator_impl &operator++()
 	{
-		if (m_current != nullptr)
-			m_current = m_current->m_next;
+		if (m_current)
+			m_current.m_row = m_current.m_row->m_next;
 
 		m_value = get();
 
@@ -439,19 +422,12 @@ class iterator_impl<Category, T>
   private:
 	value_type get() const
 	{
-		if (m_current != nullptr)
-		{
-			row_handle rh{ *m_category, *m_current };
-			return rh[m_column_ix].template as<T>();
-		}
-
-		return {};
+		return m_current ?  m_current[m_item_ix].template as<value_type>() : value_type{};
 	}
 
-	category_type *m_category = nullptr;
-	row_type *m_current = nullptr;
+	row_handle m_current;
 	value_type m_value;
-	uint16_t m_column_ix;
+	uint16_t m_item_ix;
 };
 
 // --------------------------------------------------------------------
@@ -474,7 +450,7 @@ class iterator_proxy
 {
   public:
 	/** @cond */
-	static constexpr const size_t N = sizeof...(Ts);
+	static constexpr const std::size_t N = sizeof...(Ts);
 
 	using category_type = Category;
 	using row_type = std::conditional_t<std::is_const_v<category_type>, const row, row>;
@@ -482,8 +458,8 @@ class iterator_proxy
 	using iterator = iterator_impl<category_type, Ts...>;
 	using row_iterator = iterator_impl<category_type>;
 
-	iterator_proxy(category_type &cat, row_iterator pos, char const *const columns[N]);
-	iterator_proxy(category_type &cat, row_iterator pos, std::initializer_list<char const *> columns);
+	iterator_proxy(category_type &cat, row_iterator pos, char const *const items[N]);
+	iterator_proxy(category_type &cat, row_iterator pos, std::initializer_list<char const *> items);
 
 	iterator_proxy(iterator_proxy &&p);
 	iterator_proxy &operator=(iterator_proxy &&p);
@@ -492,12 +468,12 @@ class iterator_proxy
 	iterator_proxy &operator=(const iterator_proxy &) = delete;
 	/** @endcond */
 
-	iterator begin() const { return iterator(m_begin, m_column_ix); } ///< Return the iterator pointing to the first row
-	iterator end() const { return iterator(m_end, m_column_ix); }     ///< Return the iterator pointing past the last row
+	iterator begin() const { return iterator(m_begin, m_item_ix); } ///< Return the iterator pointing to the first row
+	iterator end() const { return iterator(m_end, m_item_ix); }     ///< Return the iterator pointing past the last row
 
 	bool empty() const { return m_begin == m_end; }               ///< Return true if the range is empty
 	explicit operator bool() const { return not empty(); }        ///< Easy way to detect if the range is empty
-	size_t size() const { return std::distance(begin(), end()); } ///< Return size of the range
+	std::size_t size() const { return std::distance(begin(), end()); } ///< Return size of the range
 
 	// row front() { return *begin(); }
 	// row back() { return *(std::prev(end())); }
@@ -510,13 +486,13 @@ class iterator_proxy
 		std::swap(m_category, rhs.m_category);
 		std::swap(m_begin, rhs.m_begin);
 		std::swap(m_end, rhs.m_end);
-		std::swap(m_column_ix, rhs.m_column_ix);
+		std::swap(m_item_ix, rhs.m_item_ix);
 	}
 
   private:
 	category_type *m_category;
 	row_iterator m_begin, m_end;
-	std::array<uint16_t, N> m_column_ix;
+	std::array<uint16_t, N> m_item_ix;
 };
 
 // --------------------------------------------------------------------
@@ -536,7 +512,7 @@ class conditional_iterator_proxy
 {
   public:
 	/** @cond */
-	static constexpr const size_t N = sizeof...(Ts);
+	static constexpr const std::size_t N = sizeof...(Ts);
 
 	using category_type = std::remove_cv_t<CategoryType>;
 
@@ -562,22 +538,23 @@ class conditional_iterator_proxy
 
 		reference operator*()
 		{
-			return *mBegin;
+			return *m_begin;
 		}
 
 		pointer operator->()
 		{
-			return &*mBegin;
+			m_current = *m_begin;
+			return &m_current;
 		}
 
 		conditional_iterator_impl &operator++()
 		{
-			while (mBegin != mEnd)
+			while (m_begin != m_end)
 			{
-				if (++mBegin == mEnd)
+				if (++m_begin == m_end)
 					break;
 				
-				if (m_condition->operator()(mBegin))
+				if (m_condition->operator()(m_begin))
 					break;
 			}
 
@@ -591,18 +568,22 @@ class conditional_iterator_proxy
 			return result;
 		}
 
-		bool operator==(const conditional_iterator_impl &rhs) const { return mBegin == rhs.mBegin; }
-		bool operator!=(const conditional_iterator_impl &rhs) const { return mBegin != rhs.mBegin; }
+		bool operator==(const conditional_iterator_impl &rhs) const { return m_begin == rhs.m_begin; }
+		bool operator!=(const conditional_iterator_impl &rhs) const { return m_begin != rhs.m_begin; }
+
+		bool operator==(const row_iterator &rhs) const { return m_begin == rhs; }
+		bool operator!=(const row_iterator &rhs) const { return m_begin != rhs; }
 
 		template <typename IRowType, typename... ITs>
-		bool operator==(const iterator_impl<IRowType, ITs...> &rhs) const { return mBegin == rhs; }
+		bool operator==(const iterator_impl<IRowType, ITs...> &rhs) const { return m_begin == rhs; }
 
 		template <typename IRowType, typename... ITs>
-		bool operator!=(const iterator_impl<IRowType, ITs...> &rhs) const { return mBegin != rhs; }
+		bool operator!=(const iterator_impl<IRowType, ITs...> &rhs) const { return m_begin != rhs; }
 
 	  private:
-		CategoryType *mCat;
-		base_iterator mBegin, mEnd;
+		CategoryType *m_cat;
+		base_iterator m_begin, m_end;
+		value_type m_current;
 		const condition *m_condition;
 	};
 
@@ -625,7 +606,7 @@ class conditional_iterator_proxy
 
 	bool empty() const;                                           ///< Return true if the range is empty
 	explicit operator bool() const { return not empty(); }        ///< Easy way to detect if the range is empty
-	size_t size() const { return std::distance(begin(), end()); } ///< Return size of the range
+	std::size_t size() const { return std::distance(begin(), end()); } ///< Return size of the range
 
 	row_handle front() { return *begin(); } ///< Return reference to the first row
 	// row_handle back() { return *begin(); }
@@ -646,26 +627,26 @@ class conditional_iterator_proxy
 
 /** @cond */
 template <typename Category, typename... Ts>
-iterator_proxy<Category, Ts...>::iterator_proxy(Category &cat, row_iterator pos, char const *const columns[N])
+iterator_proxy<Category, Ts...>::iterator_proxy(Category &cat, row_iterator pos, char const *const items[N])
 	: m_category(&cat)
 	, m_begin(pos)
 	, m_end(cat.end())
 {
 	for (uint16_t i = 0; i < N; ++i)
-		m_column_ix[i] = m_category->get_column_ix(columns[i]);
+		m_item_ix[i] = m_category->get_item_ix(items[i]);
 }
 
 template <typename Category, typename... Ts>
-iterator_proxy<Category, Ts...>::iterator_proxy(Category &cat, row_iterator pos, std::initializer_list<char const *> columns)
+iterator_proxy<Category, Ts...>::iterator_proxy(Category &cat, row_iterator pos, std::initializer_list<char const *> items)
 	: m_category(&cat)
 	, m_begin(pos)
 	, m_end(cat.end())
 {
-	// static_assert(columns.size() == N, "The list of column names should be exactly the same as the list of requested columns");
+	// static_assert(items.size() == N, "The list of item names should be exactly the same as the list of requested items");
 
 	std::uint16_t i = 0;
-	for (auto column : columns)
-		m_column_ix[i++] = m_category->get_column_ix(column);
+	for (auto item : items)
+		m_item_ix[i++] = m_category->get_item_ix(item);
 }
 
 // --------------------------------------------------------------------
@@ -673,13 +654,13 @@ iterator_proxy<Category, Ts...>::iterator_proxy(Category &cat, row_iterator pos,
 template <typename Category, typename... Ts>
 conditional_iterator_proxy<Category, Ts...>::conditional_iterator_impl::conditional_iterator_impl(
 	Category &cat, row_iterator pos, const condition &cond, const std::array<uint16_t, N> &cix)
-	: mCat(&cat)
-	, mBegin(pos, cix)
-	, mEnd(cat.end(), cix)
+	: m_cat(&cat)
+	, m_begin(pos, cix)
+	, m_end(cat.end(), cix)
 	, m_condition(&cond)
 {
 	if (m_condition == nullptr or m_condition->empty())
-		mBegin = mEnd;
+		m_begin = m_end;
 }
 
 template <typename Category, typename... Ts>
@@ -702,7 +683,7 @@ conditional_iterator_proxy<Category, Ts...>::conditional_iterator_proxy(Category
 	, mCBegin(pos)
 	, mCEnd(cat.end())
 {
-	static_assert(sizeof...(Ts) == sizeof...(Ns), "Number of column names should be equal to number of requested value types");
+	static_assert(sizeof...(Ts) == sizeof...(Ns), "Number of item names should be equal to number of requested value types");
 
 	if (m_condition)
 	{
@@ -715,7 +696,7 @@ conditional_iterator_proxy<Category, Ts...>::conditional_iterator_proxy(Category
 		mCBegin = mCEnd;
 
 	uint16_t i = 0;
-	((mCix[i++] = m_cat->get_column_ix(names)), ...);
+	((mCix[i++] = m_cat->get_item_ix(names)), ...);
 }
 
 template <typename Category, typename... Ts>

include/cif++/matrix.hpp

@@ -59,27 +59,27 @@ template <typename M>
 class matrix_expression
 {
   public:
-	constexpr size_t dim_m() const { return static_cast<const M &>(*this).dim_m(); } ///< Return the size (dimension) in direction m
-	constexpr size_t dim_n() const { return static_cast<const M &>(*this).dim_n(); } ///< Return the size (dimension) in direction n
+	constexpr std::size_t dim_m() const { return static_cast<const M &>(*this).dim_m(); } ///< Return the size (dimension) in direction m
+	constexpr std::size_t dim_n() const { return static_cast<const M &>(*this).dim_n(); } ///< Return the size (dimension) in direction n
 
 	constexpr bool empty() const { return dim_m() == 0 or dim_n() == 0; } ///< Convenient way to test for empty matrices
 
 	/** Return a reference to element [ @a i, @a j ] */
-	constexpr auto &operator()(size_t i, size_t j)
+	constexpr auto &operator()(std::size_t i, std::size_t j)
 	{
 		return static_cast<M &>(*this).operator()(i, j);
 	}
 
 	/** Return the value of element [ @a i, @a j ] */
-	constexpr auto operator()(size_t i, size_t j) const
+	constexpr auto operator()(std::size_t i, std::size_t j) const
 	{
 		return static_cast<const M &>(*this).operator()(i, j);
 	}
 
 	/** Swap the contents of rows @a r1 and @a r2 */
-	void swap_row(size_t r1, size_t r2)
+	void swap_row(std::size_t r1, std::size_t r2)
 	{
-		for (size_t c = 0; c < dim_m(); ++c)
+		for (std::size_t c = 0; c < dim_m(); ++c)
 		{
 			auto v = operator()(r1, c);
 			operator()(r1, c) = operator()(r2, c);
@@ -88,9 +88,9 @@ class matrix_expression
 	}
 
 	/** Swap the contents of columns @a c1 and @a c2 */
-	void swap_col(size_t c1, size_t c2)
+	void swap_col(std::size_t c1, std::size_t c2)
 	{
-		for (size_t r = 0; r < dim_n(); ++r)
+		for (std::size_t r = 0; r < dim_n(); ++r)
 		{
 			auto &a = operator()(r, c1);
 			auto &b = operator()(r, c2);
@@ -103,11 +103,11 @@ class matrix_expression
 	{
 		os << '[';
 
-		for (size_t i = 0; i < m.dim_m(); ++i)
+		for (std::size_t i = 0; i < m.dim_m(); ++i)
 		{
 			os << '[';
 
-			for (size_t j = 0; j < m.dim_n(); ++j)
+			for (std::size_t j = 0; j < m.dim_n(); ++j)
 			{
 				os << m(i, j);
 				if (j + 1 < m.dim_n())
@@ -156,9 +156,9 @@ class matrix : public matrix_expression<matrix<F>>
 		, m_n(m.dim_n())
 		, m_data(m_m * m_n)
 	{
-		for (size_t i = 0; i < m_m; ++i)
+		for (std::size_t i = 0; i < m_m; ++i)
 		{
-			for (size_t j = 0; j < m_n; ++j)
+			for (std::size_t j = 0; j < m_n; ++j)
 				operator()(i, j) = m(i, j);
 		}
 	}
@@ -171,7 +171,7 @@ class matrix : public matrix_expression<matrix<F>>
 	 * @param n Requested dimension N
 	 * @param v Value to store in each element
 	 */
-	matrix(size_t m, size_t n, value_type v = 0)
+	matrix(std::size_t m, std::size_t n, value_type v = 0)
 		: m_m(m)
 		, m_n(n)
 		, m_data(m_m * m_n)
@@ -187,11 +187,11 @@ class matrix : public matrix_expression<matrix<F>>
 	matrix &operator=(const matrix &m) = default;
 	/** @endcond */
 
-	constexpr size_t dim_m() const { return m_m; } ///< Return dimension m
-	constexpr size_t dim_n() const { return m_n; } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return m_m; } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return m_n; } ///< Return dimension n
 
 	/** Return the value of element [ @a i, @a j ] */
-	constexpr value_type operator()(size_t i, size_t j) const
+	constexpr value_type operator()(std::size_t i, std::size_t j) const
 	{
 		assert(i < m_m);
 		assert(j < m_n);
@@ -199,7 +199,7 @@ class matrix : public matrix_expression<matrix<F>>
 	}
 
 	/** Return a reference to element [ @a i, @a j ] */
-	constexpr value_type &operator()(size_t i, size_t j)
+	constexpr value_type &operator()(std::size_t i, std::size_t j)
 	{
 		assert(i < m_m);
 		assert(j < m_n);
@@ -207,7 +207,7 @@ class matrix : public matrix_expression<matrix<F>>
 	}
 
   private:
-	size_t m_m = 0, m_n = 0;
+	std::size_t m_m = 0, m_n = 0;
 	std::vector<value_type> m_data;
 };
 
@@ -224,7 +224,7 @@ class matrix : public matrix_expression<matrix<F>>
  * element m i,j is mapped to [i * n + j] and thus storage is row major
  */
 
-template <typename F, size_t M, size_t N>
+template <typename F, std::size_t M, std::size_t N>
 class matrix_fixed : public matrix_expression<matrix_fixed<F, M, N>>
 {
   public:
@@ -232,16 +232,16 @@ class matrix_fixed : public matrix_expression<matrix_fixed<F, M, N>>
 	using value_type = F;
 
 	/** The storage size */
-	static constexpr size_t kSize = M * N;
+	static constexpr std::size_t kSize = M * N;
 
 	/** Copy constructor */
 	template <typename M2>
 	matrix_fixed(const M2 &m)
 	{
 		assert(M == m.dim_m() and N == m.dim_n());
-		for (size_t i = 0; i < M; ++i)
+		for (std::size_t i = 0; i < M; ++i)
 		{
-			for (size_t j = 0; j < N; ++j)
+			for (std::size_t j = 0; j < N; ++j)
 				operator()(i, j) = m(i, j);
 		}
 	}
@@ -266,18 +266,18 @@ class matrix_fixed : public matrix_expression<matrix_fixed<F, M, N>>
 	/** @endcond */
 
 	/** Store the values in @a a in the matrix */
-	template<size_t... Ixs>
+	template<std::size_t... Ixs>
 	matrix_fixed& fill(const F (&a)[kSize], std::index_sequence<Ixs...>)
 	{
 		m_data = { a[Ixs]... };
 		return *this;
 	}
 
-	constexpr size_t dim_m() const { return M; } ///< Return dimension m
-	constexpr size_t dim_n() const { return N; } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return M; } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return N; } ///< Return dimension n
 
 	/** Return the value of element [ @a i, @a j ] */
-	constexpr value_type operator()(size_t i, size_t j) const
+	constexpr value_type operator()(std::size_t i, std::size_t j) const
 	{
 		assert(i < M);
 		assert(j < N);
@@ -285,7 +285,7 @@ class matrix_fixed : public matrix_expression<matrix_fixed<F, M, N>>
 	}
 
 	/** Return a reference to element [ @a i, @a j ] */
-	constexpr value_type &operator()(size_t i, size_t j)
+	constexpr value_type &operator()(std::size_t i, std::size_t j)
 	{
 		assert(i < M);
 		assert(j < N);
@@ -322,7 +322,7 @@ class symmetric_matrix : public matrix_expression<symmetric_matrix<F>>
 	using value_type = F;
 
 	/** constructor for a matrix of size @a n x @a n elements with value @a v */
-	symmetric_matrix(size_t n, value_type v = 0)
+	symmetric_matrix(std::size_t n, value_type v = 0)
 		: m_n(n)
 		, m_data((m_n * (m_n + 1)) / 2)
 	{
@@ -337,11 +337,11 @@ class symmetric_matrix : public matrix_expression<symmetric_matrix<F>>
 	symmetric_matrix &operator=(const symmetric_matrix &m) = default;
 	/** @endcond */
 
-	constexpr size_t dim_m() const { return m_n; } ///< Return dimension m
-	constexpr size_t dim_n() const { return m_n; } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return m_n; } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return m_n; } ///< Return dimension n
 
 	/** Return the value of element [ @a i, @a j ] */
-	constexpr value_type operator()(size_t i, size_t j) const
+	constexpr value_type operator()(std::size_t i, std::size_t j) const
 	{
 		return i < j
 		           ? m_data[(j * (j + 1)) / 2 + i]
@@ -349,7 +349,7 @@ class symmetric_matrix : public matrix_expression<symmetric_matrix<F>>
 	}
 
 	/** Return a reference to element [ @a i, @a j ] */
-	constexpr value_type &operator()(size_t i, size_t j)
+	constexpr value_type &operator()(std::size_t i, std::size_t j)
 	{
 		if (i > j)
 			std::swap(i, j);
@@ -358,7 +358,7 @@ class symmetric_matrix : public matrix_expression<symmetric_matrix<F>>
 	}
 
   private:
-	size_t m_n;
+	std::size_t m_n;
 	std::vector<value_type> m_data;
 };
 
@@ -373,7 +373,7 @@ class symmetric_matrix : public matrix_expression<symmetric_matrix<F>>
  * matrix is m x n, addressing i,j is 0 <= i < m and 0 <= j < n
  * element m i,j is mapped to [i * n + j] and thus storage is row major
  */
-template <typename F, size_t M>
+template <typename F, std::size_t M>
 class symmetric_matrix_fixed : public matrix_expression<symmetric_matrix_fixed<F, M>>
 {
   public:
@@ -393,11 +393,11 @@ class symmetric_matrix_fixed : public matrix_expression<symmetric_matrix_fixed<F
 	symmetric_matrix_fixed &operator=(const symmetric_matrix_fixed &m) = default;
 	/** @endcond */
 
-	constexpr size_t dim_m() const { return M; } ///< Return dimension m
-	constexpr size_t dim_n() const { return M; } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return M; } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return M; } ///< Return dimension n
 
 	/** Return the value of element [ @a i, @a j ] */
-	constexpr value_type operator()(size_t i, size_t j) const
+	constexpr value_type operator()(std::size_t i, std::size_t j) const
 	{
 		return i < j
 		           ? m_data[(j * (j + 1)) / 2 + i]
@@ -405,7 +405,7 @@ class symmetric_matrix_fixed : public matrix_expression<symmetric_matrix_fixed<F
 	}
 
 	/** Return a reference to element [ @a i, @a j ] */
-	constexpr value_type &operator()(size_t i, size_t j)
+	constexpr value_type &operator()(std::size_t i, std::size_t j)
 	{
 		if (i > j)
 			std::swap(i, j);
@@ -444,22 +444,22 @@ class identity_matrix : public matrix_expression<identity_matrix<F>>
 	using value_type = F;
 
 	/** constructor taking a dimension @a n */
-	identity_matrix(size_t n)
+	identity_matrix(std::size_t n)
 		: m_n(n)
 	{
 	}
 
-	constexpr size_t dim_m() const { return m_n; } ///< Return dimension m
-	constexpr size_t dim_n() const { return m_n; } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return m_n; } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return m_n; } ///< Return dimension n
 
 	/** Return the value of element [ @a i, @a j ] */
-	constexpr value_type operator()(size_t i, size_t j) const
+	constexpr value_type operator()(std::size_t i, std::size_t j) const
 	{
 		return static_cast<value_type>(i == j ? 1 : 0);
 	}
 
   private:
-	size_t m_n;
+	std::size_t m_n;
 };
 
 // --------------------------------------------------------------------
@@ -484,11 +484,11 @@ class matrix_subtraction : public matrix_expression<matrix_subtraction<M1, M2>>
 		assert(m_m1.dim_n() == m_m2.dim_n());
 	}
 
-	constexpr size_t dim_m() const { return m_m1.dim_m(); } ///< Return dimension m
-	constexpr size_t dim_n() const { return m_m1.dim_n(); } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return m_m1.dim_m(); } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return m_m1.dim_n(); } ///< Return dimension n
 
 	/** Access to the value of element [ @a i, @a j ] */
-	constexpr auto operator()(size_t i, size_t j) const
+	constexpr auto operator()(std::size_t i, std::size_t j) const
 	{
 		return m_m1(i, j) - m_m2(i, j);
 	}
@@ -523,17 +523,17 @@ class matrix_matrix_multiplication : public matrix_expression<matrix_matrix_mult
 		assert(m1.dim_m() == m2.dim_n());
 	}
 
-	constexpr size_t dim_m() const { return m_m1.dim_m(); } ///< Return dimension m
-	constexpr size_t dim_n() const { return m_m1.dim_n(); } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return m_m1.dim_m(); } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return m_m1.dim_n(); } ///< Return dimension n
 
 	/** Access to the value of element [ @a i, @a j ] */
-	constexpr auto operator()(size_t i, size_t j) const
+	constexpr auto operator()(std::size_t i, std::size_t j) const
 	{
 		using value_type = decltype(m_m1(0, 0));
 
 		value_type result = {};
 
-		for (size_t k = 0; k < m_m1.dim_m(); ++k)
+		for (std::size_t k = 0; k < m_m1.dim_m(); ++k)
 			result += m_m1(i, k) * m_m2(k, j);
 
 		return result;
@@ -564,11 +564,11 @@ class matrix_scalar_multiplication : public matrix_expression<matrix_scalar_mult
 	{
 	}
 
-	constexpr size_t dim_m() const { return m_m.dim_m(); } ///< Return dimension m
-	constexpr size_t dim_n() const { return m_m.dim_n(); } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return m_m.dim_m(); } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return m_m.dim_n(); } ///< Return dimension n
 
 	/** Access to the value of element [ @a i, @a j ] */
-	constexpr auto operator()(size_t i, size_t j) const
+	constexpr auto operator()(std::size_t i, std::size_t j) const
 	{
 		return m_m(i, j) * m_v;
 	}
@@ -655,21 +655,21 @@ class matrix_cofactors : public matrix_expression<matrix_cofactors<M>>
 	{
 	}
 
-	constexpr size_t dim_m() const { return m_m.dim_m(); } ///< Return dimension m
-	constexpr size_t dim_n() const { return m_m.dim_n(); } ///< Return dimension n
+	constexpr std::size_t dim_m() const { return m_m.dim_m(); } ///< Return dimension m
+	constexpr std::size_t dim_n() const { return m_m.dim_n(); } ///< Return dimension n
 
 	/** Access to the value of element [ @a i, @a j ] */
-	constexpr auto operator()(size_t i, size_t j) const
+	constexpr auto operator()(std::size_t i, std::size_t j) const
 	{
-		const size_t ixs[4][3] = {
+		const std::size_t ixs[4][3] = {
 			{ 1, 2, 3 },
 			{ 0, 2, 3 },
 			{ 0, 1, 3 },
 			{ 0, 1, 2 }
 		};
 
-		const size_t *ix = ixs[i];
-		const size_t *iy = ixs[j];
+		const std::size_t *ix = ixs[i];
+		const std::size_t *iy = ixs[j];
 
 		auto result =
 			m_m(ix[0], iy[0]) * m_m(ix[1], iy[1]) * m_m(ix[2], iy[2]) +

include/cif++/model.hpp

@@ -72,7 +72,7 @@ class structure;
  *
  * The class atom is a kind of flyweight class. It can be copied
  * with low overhead. All data is stored in the underlying mmCIF
- * categories but some very often used fields are cached in the
+ * categories but some very often used items are cached in the
  * impl.
  *
  * It is also possible to have symmetry copies of atoms. They
@@ -207,7 +207,7 @@ class atom
 	/// \brief Copy assignement operator
 	atom &operator=(const atom &rhs) = default;
 
-	/// \brief Return the field named @a name in the _atom_site category for this atom
+	/// \brief Return the item named @a name in the _atom_site category for this atom
 	std::string get_property(std::string_view name) const
 	{
 		if (not m_impl)
@@ -215,7 +215,7 @@ class atom
 		return m_impl->get_property(name);
 	}
 
-	/// \brief Return the field named @a name in the _atom_site category for this atom cast to an int
+	/// \brief Return the item named @a name in the _atom_site category for this atom cast to an int
 	int get_property_int(std::string_view name) const
 	{
 		if (not m_impl)
@@ -223,7 +223,7 @@ class atom
 		return m_impl->get_property_int(name);
 	}
 
-	/// \brief Return the field named @a name in the _atom_site category for this atom cast to a float
+	/// \brief Return the item named @a name in the _atom_site category for this atom cast to a float
 	float get_property_float(std::string_view name) const
 	{
 		if (not m_impl)
@@ -231,7 +231,7 @@ class atom
 		return m_impl->get_property_float(name);
 	}
 
-	/// \brief Set value for the field named @a name in the _atom_site category to @a value
+	/// \brief Set value for the item named @a name in the _atom_site category to @a value
 	void set_property(const std::string_view name, const std::string &value)
 	{
 		if (not m_impl)
@@ -239,7 +239,7 @@ class atom
 		m_impl->set_property(name, value);
 	}
 
-	/// \brief Set value for the field named @a name in the _atom_site category to @a value
+	/// \brief Set value for the item named @a name in the _atom_site category to @a value
 	template <typename T, std::enable_if_t<std::is_arithmetic_v<T>, int> = 0>
 	void set_property(const std::string_view name, const T &value)
 	{
@@ -350,7 +350,12 @@ class atom
 	std::string get_pdb_ins_code() const { return get_property("pdbx_PDB_ins_code"); } ///< Return the pdb_ins_code property
 
 	/// Return true if this atom is an alternate
-	bool is_alternate() const { return not get_label_alt_id().empty(); }
+	bool is_alternate() const
+	{
+		if (auto alt_id = get_label_alt_id(); alt_id.empty() or alt_id == ".")
+			return false;
+		return true;
+	}
 
 	/// Convenience method to return a string that might be ID in PDB space
 	std::string pdb_id() const
@@ -550,6 +555,9 @@ class residue
 	/// \brief Return true if this residue has alternate atoms
 	bool has_alternate_atoms() const;
 
+	/// \brief Return true if this residue has alternate atoms for the atom \a atomID
+	bool has_alternate_atoms_for(const std::string &atomID) const;
+
 	/// \brief Return the list of unique alt ID's present in this residue
 	std::set<std::string> get_alternate_ids() const;
 
@@ -572,6 +580,10 @@ class residue
 								   m_auth_seq_id == rhs.m_auth_seq_id);
 	}
 
+	/// @brief Create a new atom and add it to the list
+	/// @return newly created atom
+	virtual atom create_new_atom(atom_type inType, const std::string &inAtomID, point inLocation);
+
   protected:
 	/** @cond */
 	residue() {}
@@ -604,7 +616,7 @@ class monomer : public residue
 	monomer &operator=(monomer &&rhs);
 
 	/// \brief constructor with actual values
-	monomer(const polymer &polymer, size_t index, int seqID, const std::string &authSeqID,
+	monomer(const polymer &polymer, std::size_t index, int seqID, const std::string &authSeqID,
 		const std::string &pdbInsCode, const std::string &compoundID);
 
 	bool is_first_in_chain() const; ///< Return if this residue is the first residue in the chain
@@ -624,8 +636,8 @@ class monomer : public residue
 	float omega() const; ///< Return the omega value for this residue
 
 	// torsion angles
-	size_t nr_of_chis() const; ///< Return how many torsion angles can be calculated
-	float chi(size_t i) const; ///< Return torsion angle @a i
+	std::size_t nr_of_chis() const; ///< Return how many torsion angles can be calculated
+	float chi(std::size_t i) const; ///< Return torsion angle @a i
 
 	bool is_cis() const; ///< Return true if this residue is in a cis conformation
 
@@ -672,9 +684,11 @@ class monomer : public residue
 		return m_polymer == rhs.m_polymer and m_index == rhs.m_index;
 	}
 
+	atom create_new_atom(atom_type inType, const std::string &inAtomID, point inLocation) override;
+
   private:
 	const polymer *m_polymer;
-	size_t m_index;
+	std::size_t m_index;
 };
 
 // --------------------------------------------------------------------
@@ -730,7 +744,7 @@ class sugar : public residue
 	/**
 	 * @brief Return the sugar number in the glycosylation tree
 	 *
-	 * To store the sugar number, the auth_seq_id field has been overloaded
+	 * To store the sugar number, the auth_seq_id item has been overloaded
 	 * in the specification. But since a sugar number should be, ehm, a number
 	 * and auth_seq_id is specified to contain a string, we do a check here
 	 * to see if it really is a number.
@@ -741,7 +755,7 @@ class sugar : public residue
 	{
 		int result;
 		auto r = std::from_chars(m_auth_seq_id.data(), m_auth_seq_id.data() + m_auth_seq_id.length(), result);
-		if (r.ec != std::errc())
+		if ((bool)r.ec)
 			throw std::runtime_error("The auth_seq_id should be a number for a sugar");
 		return result;
 	}
@@ -756,9 +770,9 @@ class sugar : public residue
 	void set_link(atom link) { m_link = link; }
 
 	/// \brief Return the sugar number of the sugar linked to C1
-	size_t get_link_nr() const
+	std::size_t get_link_nr() const
 	{
-		size_t result = 0;
+		std::size_t result = 0;
 		if (m_link)
 			result = m_link.get_property_int("auth_seq_id");
 		return result;
@@ -865,10 +879,10 @@ class structure
 {
   public:
 	/// \brief Read the structure from cif::file @a p
-	structure(file &p, size_t modelNr = 1, StructureOpenOptions options = {});
+	structure(file &p, std::size_t modelNr = 1, StructureOpenOptions options = {});
 
 	/// \brief Load the structure from already parsed mmCIF data in @a db
-	structure(datablock &db, size_t modelNr = 1, StructureOpenOptions options = {});
+	structure(datablock &db, std::size_t modelNr = 1, StructureOpenOptions options = {});
 
 	/** @cond */
 	structure(structure &&s) = default;
@@ -881,7 +895,7 @@ class structure
 	~structure() = default;
 
 	/// \brief Return the model number
-	size_t get_model_nr() const { return m_model_nr; }
+	std::size_t get_model_nr() const { return m_model_nr; }
 
 	/// \brief Return a list of all the atoms in this structure
 	const std::vector<atom> &atoms() const { return m_atoms; }
@@ -1091,6 +1105,9 @@ class structure
 	/// \brief emplace the moved atom @a atom
 	atom &emplace_atom(atom &&atom);
 
+	/// \brief Reorder atom_site atoms based on 'natural' ordering
+	void reorder_atoms();
+
   private:
 	friend polymer;
 	friend residue;
@@ -1107,19 +1124,12 @@ class structure
 	void remove_sugar(sugar &sugar);
 
 	datablock &m_db;
-	size_t m_model_nr;
+	std::size_t m_model_nr;
 	std::vector<atom> m_atoms;
-	std::vector<size_t> m_atom_index;
+	std::vector<std::size_t> m_atom_index;
 	std::list<polymer> m_polymers;
 	std::list<branch> m_branches;
 	std::vector<residue> m_non_polymers;
 };
 
-// --------------------------------------------------------------------
-
-/// \brief Reconstruct all missing categories for an assumed PDBx file.
-/// Some people believe that simply dumping some atom records is enough.
-/// \param db The cif::datablock that hopefully contains some valid data
-void reconstruct_pdbx(datablock &db);
-
 } // namespace cif::mm

include/cif++/parser.hpp

@@ -39,6 +39,8 @@
 namespace cif
 {
 
+class validator;
+
 // --------------------------------------------------------------------
 
 /** Exception that is thrown when the mmCIF file contains a parsing error */
@@ -73,7 +75,15 @@ class sac_parser
 {
   public:
 	/** @cond */
-	using datablock_index = std::map<std::string, std::size_t>;
+	struct iless_op
+	{
+		bool operator()(std::string_view a, std::string_view b) const
+		{
+			return icompare(a, b) < 0;
+		}
+	};
+
+	using datablock_index = std::map<std::string, std::size_t, iless_op>;
 
 	virtual ~sac_parser() = default;
 	/** @endcond */
@@ -143,9 +153,9 @@ class sac_parser
 
 	enum class CIFToken
 	{
-		Unknown,
+		UNKNOWN,
 
-		Eof,
+		END_OF_FILE,
 
 		DATA,
 		LOOP,
@@ -153,24 +163,24 @@ class sac_parser
 		SAVE_,
 		SAVE_NAME,
 		STOP,
-		Tag,
-		Value
+		ITEM_NAME,
+		VALUE
 	};
 
 	static constexpr const char *get_token_name(CIFToken token)
 	{
 		switch (token)
 		{
-			case CIFToken::Unknown: return "Unknown";
-			case CIFToken::Eof: return "Eof";
+			case CIFToken::UNKNOWN: return "Unknown";
+			case CIFToken::END_OF_FILE: return "Eof";
 			case CIFToken::DATA: return "DATA";
 			case CIFToken::LOOP: return "LOOP";
 			case CIFToken::GLOBAL: return "GLOBAL";
 			case CIFToken::SAVE_: return "SAVE";
 			case CIFToken::SAVE_NAME: return "SAVE+name";
 			case CIFToken::STOP: return "STOP";
-			case CIFToken::Tag: return "Tag";
-			case CIFToken::Value: return "Value";
+			case CIFToken::ITEM_NAME: return "Tag";
+			case CIFToken::VALUE: return "Value";
 			default: return "Invalid token parameter";
 		}
 	}
@@ -267,9 +277,9 @@ class sac_parser
 		QuotedString,
 		QuotedStringQuote,
 		UnquotedString,
-		Tag,
-		TextField,
-		TextFieldNL,
+		ItemName,
+		TextItem,
+		TextItemNL,
 		Reserved,
 		Value
 	};
@@ -299,6 +309,14 @@ class sac_parser
 class parser : public sac_parser
 {
   public:
+	/// \brief constructor, generates data into @a file from @a is using validator @a v
+	parser(std::istream &is, file &file, const validator *v)
+		: sac_parser(is)
+		, m_file(file)
+		, m_validator(v)
+	{
+	}
+
 	/// \brief constructor, generates data into @a file from @a is
 	parser(std::istream &is, file &file)
 		: sac_parser(is)
@@ -319,6 +337,7 @@ class parser : public sac_parser
 	file &m_file;
 	datablock *m_datablock = nullptr;
 	category *m_category = nullptr;
+	const validator *m_validator = nullptr;
 	row_handle m_row;
 
 	/** @endcond */

include/cif++/pdb.hpp

@@ -1,17 +1,17 @@
 /*-
  * SPDX-License-Identifier: BSD-2-Clause
- * 
+ *
  * Copyright (c) 2023 NKI/AVL, Netherlands Cancer Institute
- * 
+ *
  * Redistribution and use in source and binary forms, with or without
  * modification, are permitted provided that the following conditions are met:
- * 
+ *
  * 1. Redistributions of source code must retain the above copyright notice, this
  *    list of conditions and the following disclaimer
  * 2. Redistributions in binary form must reproduce the above copyright notice,
  *    this list of conditions and the following disclaimer in the documentation
  *    and/or other materials provided with the distribution.
- * 
+ *
  * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
  * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
  * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
@@ -27,16 +27,19 @@
 #pragma once
 
 #include "cif++/file.hpp"
+#include "cif++/validate.hpp"
+
+#include <system_error>
 
 /**
  * @file pdb.hpp
- * 
+ *
  * This file presents the API to read and write files in the
  * legacy and ancient PDB format.
- * 
+ *
  * The code works on the basis of best effort since it is
  * impossible to have correct round trip fidelity.
- * 
+ *
  */
 
 namespace cif::pdb
@@ -81,7 +84,7 @@ inline void write(std::ostream &os, const file &f)
 /** @brief Write out the data in @a db to file @a file
  * in legacy PDB format or mmCIF format, depending on the
  * filename extension.
- * 
+ *
  * If extension of @a file is *.gz* the resulting file will
  * be written in gzip compressed format.
  */
@@ -90,7 +93,7 @@ void write(const std::filesystem::path &file, const datablock &db);
 /** @brief Write out the data in @a f to file @a file
  * in legacy PDB format or mmCIF format, depending on the
  * filename extension.
- * 
+ *
  * If extension of @a file is *.gz* the resulting file will
  * be written in gzip compressed format.
  */
@@ -99,6 +102,87 @@ inline void write(const std::filesystem::path &p, const file &f)
 	write(p, f.front());
 }
 
+// --------------------------------------------------------------------
+
+/** \brief Reconstruct all missing categories for an assumed PDBx file.
+ *
+ * Some people believe that simply dumping some atom records is enough.
+ * 
+ * This version uses the audit_conform information and falls back to
+ * using mmcif_pdbx.dic if not specified.
+ *
+ * \param pdbx_file The cif::file that hopefully contains some valid data
+ * \result Returns true if the resulting file is valid
+ */
+
+ bool reconstruct_pdbx(file &pdbx_file);
+
+ /** \brief Reconstruct all missing categories for an assumed PDBx file.
+ *
+ * Some people believe that simply dumping some atom records is enough.
+ *
+ * \param pdbx_file The cif::file that hopefully contains some valid data
+ * \param v The validator to use
+ * \result Returns true if the resulting file is valid
+ */
+
+bool reconstruct_pdbx(file &pdbx_file, const validator &v);
+
+/** \brief This is an extension to cif::validator, use the logic in common
+ * PDBx files to see if the file is internally consistent.
+ *
+ * This function for now checks if the following categories are consistent:
+ *
+ * atom_site -> pdbx_poly_seq_scheme -> entity_poly_seq -> entity_poly -> entity
+ *
+ * Use the common \ref cif::VERBOSE flag to turn on diagnostic messages.
+ * 
+ * This function throws a std::system_error in case of an error
+ *
+ * \param pdbx_file The input file
+ * \param v The validator to use
+ * \result Returns true if the file was valid and consistent
+ */
+
+bool is_valid_pdbx_file(const file &pdbx_file,
+	const validator &v = validator_factory::instance().get("mmcif_pdbx.dic"));
+
+/** \brief This is an extension to cif::validator, use the logic in common
+ * PDBx files to see if the file is internally consistent.
+ *
+ * This function for now checks if the following categories are consistent:
+ *
+ * atom_site -> pdbx_poly_seq_scheme -> entity_poly_seq -> entity_poly -> entity
+ *
+ * Use the common \ref cif::VERBOSE flag to turn on diagnostic messages.
+ * 
+ * The dictionary is assumed to be specified in the file or to be the
+ * default mmcif_pdbx.dic dictionary.
+ *
+ * \param file The input file
+ * \result Returns true if the file was valid and consistent
+ */
+
+bool is_valid_pdbx_file(const file &pdbx_file, std::error_code &ec);
+
+/** \brief This is an extension to cif::validator, use the logic in common
+ * PDBx files to see if the file is internally consistent.
+ *
+ * This function for now checks if the following categories are consistent:
+ *
+ * atom_site -> pdbx_poly_seq_scheme -> entity_poly_seq -> entity_poly -> entity
+ *
+ * Use the common \ref cif::VERBOSE flag to turn on diagnostic messages.
+ * 
+ * \param file The input file
+ * \param v The validator to use
+ * \param ec The error_code in case something was wrong
+ * \result Returns true if the file was valid and consistent
+ */
+
+bool is_valid_pdbx_file(const file &pdbx_file, const validator &v,
+	std::error_code &ec);
+
 // --------------------------------------------------------------------
 // Other I/O related routines
 
@@ -106,7 +190,7 @@ inline void write(const std::filesystem::path &p, const file &f)
  *
  * The line returned should be compatible with the legacy PDB
  * format and is e.g. used in the DSSP program.
- * 
+ *
  * @param data The datablock to use as source for the requested data
  * @param truncate_at The maximum length of the line returned
  */
@@ -116,7 +200,7 @@ std::string get_HEADER_line(const datablock &data, std::string::size_type trunca
  *
  * The line returned should be compatible with the legacy PDB
  * format and is e.g. used in the DSSP program.
- * 
+ *
  * @param data The datablock to use as source for the requested data
  * @param truncate_at The maximum length of the line returned
  */
@@ -126,7 +210,7 @@ std::string get_COMPND_line(const datablock &data, std::string::size_type trunca
  *
  * The line returned should be compatible with the legacy PDB
  * format and is e.g. used in the DSSP program.
- * 
+ *
  * @param data The datablock to use as source for the requested data
  * @param truncate_at The maximum length of the line returned
  */
@@ -136,12 +220,11 @@ std::string get_SOURCE_line(const datablock &data, std::string::size_type trunca
  *
  * The line returned should be compatible with the legacy PDB
  * format and is e.g. used in the DSSP program.
- * 
+ *
  * @param data The datablock to use as source for the requested data
  * @param truncate_at The maximum length of the line returned
  */
 
 std::string get_AUTHOR_line(const datablock &data, std::string::size_type truncate_at = 127);
 
-} // namespace pdbx
-
+} // namespace cif::pdb

include/cif++/point.hpp

@@ -35,7 +35,10 @@
 
 #if __has_include(<clipper/core/coords.h>)
 #define HAVE_LIBCLIPPER 1
+#pragma GCC diagnostic push
+#pragma GCC diagnostic ignored "-Wignored-qualifiers"
 #include <clipper/core/coords.h>
+#pragma GCC diagnostic pop
 #endif
 
 /** \file point.hpp
@@ -659,12 +662,23 @@ struct point_type
 		return std::make_tuple(std::ref(m_x), std::ref(m_y), std::ref(m_z));
 	}
 
-	/// \brief Compare with @a rhs
+#if defined(__cpp_impl_three_way_comparison)
+	/// \brief a default spaceship operator
+	constexpr auto operator<=>(const point_type &rhs) const = default;
+#else
+	/// \brief a default equals operator
 	constexpr bool operator==(const point_type &rhs) const
 	{
 		return m_x == rhs.m_x and m_y == rhs.m_y and m_z == rhs.m_z;
 	}
 
+	/// \brief a default not-equals operator
+	constexpr bool operator!=(const point_type &rhs) const
+	{
+		return not operator==(rhs);
+	}
+#endif
+
 	// consider point as a vector... perhaps I should rename point?
 
 	/// \brief looking at the point as if it is a vector, return the squared length
@@ -864,7 +878,7 @@ class spherical_dots
 	}
 
 	/// \brief The number of points
-	size_t size() const { return P; }
+	std::size_t size() const { return P; }
 
 	/// \brief Access a point by index
 	const point operator[](uint32_t inIx) const { return m_points[inIx]; }

include/cif++/row.hpp

@@ -51,7 +51,7 @@
  * std::string name = rh["label_atom_id"].as<std::string>();
  * 
  * // by index:
- * uint16_t ix = atom_site.get_column_ix("label_atom_id");
+ * uint16_t ix = atom_site.get_item_ix("label_atom_id");
  * assert(rh[ix].as<std::string() == name);
  * @endcode
  * 
@@ -85,17 +85,17 @@ namespace detail
 	template <typename... C>
 	struct get_row_result
 	{
-		static constexpr size_t N = sizeof...(C);
+		static constexpr std::size_t N = sizeof...(C);
 
-		get_row_result(const row_handle &r, std::array<uint16_t, N> &&columns)
+		get_row_result(const row_handle &r, std::array<uint16_t, N> &&items)
 			: m_row(r)
-			, m_columns(std::move(columns))
+			, m_items(std::move(items))
 		{
 		}
 
 		const item_handle operator[](uint16_t ix) const
 		{
-			return m_row[m_columns[ix]];
+			return m_row[m_items[ix]];
 		}
 
 		template <typename... Ts, std::enable_if_t<N == sizeof...(Ts), int> = 0>
@@ -104,14 +104,14 @@ namespace detail
 			return get<Ts...>(std::index_sequence_for<Ts...>{});
 		}
 
-		template <typename... Ts, size_t... Is>
+		template <typename... Ts, std::size_t... Is>
 		std::tuple<Ts...> get(std::index_sequence<Is...>) const
 		{
-			return std::tuple<Ts...>{ m_row[m_columns[Is]].template as<Ts>()... };
+			return std::tuple<Ts...>{ m_row[m_items[Is]].template as<Ts>()... };
 		}
 
 		const row_handle &m_row;
-		std::array<uint16_t, N> m_columns;
+		std::array<uint16_t, N> m_items;
 	};
 
 	// we want to be able to tie some variables to a get_row_result, for this we use tiewraps
@@ -208,6 +208,7 @@ class row_handle
 	friend class category;
 	friend class category_index;
 	friend class row_initializer;
+	template <typename, typename...> friend class iterator_impl;
 
 	row_handle() = default;
 
@@ -244,63 +245,70 @@ class row_handle
 		return not empty();
 	}
 
-	/// \brief return a cif::item_handle to the item in column @a column_ix
-	item_handle operator[](uint16_t column_ix)
+	/// \brief return a cif::item_handle to the item in item @a item_ix
+	item_handle operator[](uint16_t item_ix)
 	{
-		return empty() ? item_handle::s_null_item : item_handle(column_ix, *this);
+		return empty() ? item_handle::s_null_item : item_handle(item_ix, *this);
 	}
 
-	/// \brief return a const cif::item_handle to the item in column @a column_ix
-	const item_handle operator[](uint16_t column_ix) const
+	/// \brief return a const cif::item_handle to the item in item @a item_ix
+	const item_handle operator[](uint16_t item_ix) const
 	{
-		return empty() ? item_handle::s_null_item : item_handle(column_ix, const_cast<row_handle &>(*this));
+		return empty() ? item_handle::s_null_item : item_handle(item_ix, const_cast<row_handle &>(*this));
 	}
 
-	/// \brief return a cif::item_handle to the item in the column named @a column_name
-	item_handle operator[](std::string_view column_name)
+	/// \brief return a cif::item_handle to the item in the item named @a item_name
+	item_handle operator[](std::string_view item_name)
 	{
-		return empty() ? item_handle::s_null_item : item_handle(add_column(column_name), *this);
+		return empty() ? item_handle::s_null_item : item_handle(add_item(item_name), *this);
 	}
 
-	/// \brief return a const cif::item_handle to the item in the column named @a column_name
-	const item_handle operator[](std::string_view column_name) const
+	/// \brief return a const cif::item_handle to the item in the item named @a item_name
+	const item_handle operator[](std::string_view item_name) const
 	{
-		return empty() ? item_handle::s_null_item : item_handle(get_column_ix(column_name), const_cast<row_handle &>(*this));
+		return empty() ? item_handle::s_null_item : item_handle(get_item_ix(item_name), const_cast<row_handle &>(*this));
 	}
 
 	/// \brief Return an object that can be used in combination with cif::tie
-	/// to assign the values for the columns @a columns
+	/// to assign the values for the items @a items
 	template <typename... C>
-	auto get(C... columns) const
+	auto get(C... items) const
 	{
-		return detail::get_row_result<C...>(*this, { get_column_ix(columns)... });
+		return detail::get_row_result<C...>(*this, { get_item_ix(items)... });
 	}
 
-	/// \brief Return a tuple of values of types @a Ts for the columns @a columns
+	/// \brief Return a tuple of values of types @a Ts for the items @a items
 	template <typename... Ts, typename... C, std::enable_if_t<sizeof...(Ts) == sizeof...(C) and sizeof...(C) != 1, int> = 0>
-	std::tuple<Ts...> get(C... columns) const
+	std::tuple<Ts...> get(C... items) const
 	{
-		return detail::get_row_result<Ts...>(*this, { get_column_ix(columns)... });
+		return detail::get_row_result<Ts...>(*this, { get_item_ix(items)... });
 	}
 
-	/// \brief Get the value of column @a column cast to type @a T
+	/// \brief Get the value of item @a item cast to type @a T
 	template <typename T>
-	T get(const char *column) const
+	T get(const char *item) const
 	{
-		return operator[](get_column_ix(column)).template as<T>();
+		return operator[](get_item_ix(item)).template as<T>();
 	}
 
-	/// \brief assign each of the columns named in @a values to their respective value
+	/// \brief Get the value of item @a item cast to type @a T
+	template <typename T>
+	T get(std::string_view item) const
+	{
+		return operator[](get_item_ix(item)).template as<T>();
+	}
+
+	/// \brief assign each of the items named in @a values to their respective value
 	void assign(const std::vector<item> &values)
 	{
 		for (auto &value : values)
 			assign(value, true);
 	}
 
-	/** \brief assign the value @a value to the column named @a name 
+	/** \brief assign the value @a value to the item named @a name 
 	 * 
 	 * If updateLinked it true, linked records are updated as well.
-	 * That means that if column @a name is part of the link definition
+	 * That means that if item @a name is part of the link definition
 	 * and the link results in a linked record in another category
 	 * this record in the linked category is updated as well.
 	 * 
@@ -310,13 +318,13 @@ class row_handle
 
 	void assign(std::string_view name, std::string_view value, bool updateLinked, bool validate = true)
 	{
-		assign(add_column(name), value, updateLinked, validate);
+		assign(add_item(name), value, updateLinked, validate);
 	}
 
-	/** \brief assign the value @a value to column at index @a column
+	/** \brief assign the value @a value to item at index @a item
 	 * 
 	 * If updateLinked it true, linked records are updated as well.
-	 * That means that if column @a column is part of the link definition
+	 * That means that if item @a item is part of the link definition
 	 * and the link results in a linked record in another category
 	 * this record in the linked category is updated as well.
 	 * 
@@ -324,7 +332,7 @@ class row_handle
 	 * checked to see if it conforms to the rules defined in the dictionary
 	 */
 
-	void assign(uint16_t column, std::string_view value, bool updateLinked, bool validate = true);
+	void assign(uint16_t item, std::string_view value, bool updateLinked, bool validate = true);
 
 	/// \brief compare two rows
 	bool operator==(const row_handle &rhs) const { return m_category == rhs.m_category and m_row == rhs.m_row; }
@@ -333,10 +341,10 @@ class row_handle
 	bool operator!=(const row_handle &rhs) const { return m_category != rhs.m_category or m_row != rhs.m_row; }
 
   private:
-	uint16_t get_column_ix(std::string_view name) const;
-	std::string_view get_column_name(uint16_t ix) const;
+	uint16_t get_item_ix(std::string_view name) const;
+	std::string_view get_item_name(uint16_t ix) const;
 
-	uint16_t add_column(std::string_view name);
+	uint16_t add_item(std::string_view name);
 
 	row *get_row()
 	{
@@ -353,7 +361,7 @@ class row_handle
 		assign(i.name(), i.value(), updateLinked);
 	}
 
-	void swap(uint16_t column, row_handle &r);
+	void swap(uint16_t item, row_handle &r);
 
 	category *m_category = nullptr;
 	row *m_row = nullptr;

include/cif++/symmetry.hpp

@@ -300,7 +300,7 @@ namespace literals
 	 * @endcode
 	 *
 	 */
-	inline sym_op operator""_symop(const char *text, size_t length)
+	inline sym_op operator""_symop(const char *text, std::size_t length)
 	{
 		return sym_op({ text, length });
 	}
@@ -464,7 +464,7 @@ class spacegroup : public std::vector<transformation>
 
   private:
 	int m_nr;
-	size_t m_index;
+	std::size_t m_index;
 };
 
 // --------------------------------------------------------------------

include/cif++/text.hpp

@@ -317,7 +317,7 @@ inline char tolower(int ch)
 
 // --------------------------------------------------------------------
 
-/** \brief return a tuple consisting of the category and item name for @a tag
+/** \brief return a tuple consisting of the category and item name for @a item_name
  *
  * The category name is stripped of its leading underscore character.
  *
@@ -325,7 +325,19 @@ inline char tolower(int ch)
  * cif 1.0 formatted data.
  */
 
-std::tuple<std::string, std::string> split_tag_name(std::string_view tag);
+[[deprecated("use split_item_name instead")]]
+std::tuple<std::string, std::string> split_tag_name(std::string_view item_name);
+
+
+/** \brief return a tuple consisting of the category and item name for @a item_name
+ *
+ * The category name is stripped of its leading underscore character.
+ *
+ * If no dot character was found, the category name is empty. That's for
+ * cif 1.0 formatted data.
+ */
+
+std::tuple<std::string, std::string> split_item_name(std::string_view item_name);
 
 // --------------------------------------------------------------------
 
@@ -340,7 +352,7 @@ std::string cif_id_for_number(int number);
  * a dynamic programming approach to get the most efficient filling of
  * the space.
  */
-std::vector<std::string> word_wrap(const std::string &text, size_t width);
+std::vector<std::string> word_wrap(const std::string &text, std::size_t width);
 
 // --------------------------------------------------------------------
 /// \brief std::from_chars for floating point types.
@@ -366,12 +378,12 @@ std::from_chars_result from_chars(const char *first, const char *last, FloatType
 	} state = IntegerSign;
 	int sign = 1;
 	unsigned long long vi = 0;
-	long double f = 1;
+	int fl = 0, tz = 0;
 	int exponent_sign = 1;
 	int exponent = 0;
 	bool done = false;
 
-	while (not done and result.ec == std::errc())
+	while (not done and not (bool)result.ec)
 	{
 		char ch = result.ptr != last ? *result.ptr : 0;
 		++result.ptr;
@@ -415,7 +427,14 @@ std::from_chars_result from_chars(const char *first, const char *last, FloatType
 				if (ch >= '0' and ch <= '9')
 				{
 					vi = 10 * vi + (ch - '0');
-					f /= 10;
+
+					if (ch == '0')
+						tz += 1;
+					else
+					{
+						fl += tz + 1;
+						tz = 0;
+					}
 				}
 				else if (ch == 'e' or ch == 'E')
 					state = ExponentSign;
@@ -455,9 +474,12 @@ std::from_chars_result from_chars(const char *first, const char *last, FloatType
 		}
 	}
 
-	if (result.ec == std::errc())
+	if (not (bool)result.ec)
 	{
-		long double v = f * vi * sign;
+		while (tz-- > 0)
+			vi /= 10;
+
+		long double v = std::pow(10, -fl) * vi * sign;
 		if (exponent != 0)
 			v *= std::pow(10, exponent * exponent_sign);
 

include/cif++/utilities.hpp

@@ -113,16 +113,12 @@ namespace colour
 		/**
 		 * @brief Struct for delimited strings.
 		 */
-		template <typename StringType>
 		struct coloured_string_t
 		{
-			static_assert(std::is_reference_v<StringType> or std::is_pointer_v<StringType>,
-				"String type must be pointer or reference");
-
 			/**
 			 * @brief Construct a new coloured string t object
 			 */
-			coloured_string_t(StringType s, colour_type fc, colour_type bc, style_type st)
+			coloured_string_t(std::string_view s, colour_type fc, colour_type bc, style_type st)
 				: m_str(s)
 				, m_fore_colour(static_cast<int>(fc) + 30)
 				, m_back_colour(static_cast<int>(bc) + 40)
@@ -152,12 +148,14 @@ namespace colour
 					   << cs.m_str
 					   << "\033[0m";
 				}
+				else
+					os << cs.m_str;
 
 				return os;
 			}
 
 			/// @cond
-			StringType m_str;
+			std::string_view m_str;
 			int m_fore_colour, m_back_colour;
 			int m_style;
 			/// @endcond
@@ -191,39 +189,13 @@ namespace colour
  * @param st Text style to use
  */
 
-template <typename char_type>
-inline auto coloured(const char_type *str,
+template <typename T>
+	requires std::is_assignable_v<std::string_view, T>
+inline auto coloured(T str,
 	colour::colour_type fg, colour::colour_type bg = colour::colour_type::none,
 	colour::style_type st = colour::style_type::regular)
 {
-	return colour::detail::coloured_string_t<const char_type *>(str, fg, bg, st);
-}
-
-/// @brief Manipulator for coloured strings.
-template <typename char_type, typename traits_type, typename allocator_type>
-inline auto coloured(const std::basic_string<char_type, traits_type, allocator_type> &str,
-	colour::colour_type fg, colour::colour_type bg = colour::colour_type::none,
-	colour::style_type st = colour::style_type::regular)
-{
-	return colour::detail::coloured_string_t<const std::basic_string<char_type, traits_type, allocator_type> &>(str, fg, bg, st);
-}
-
-/// @brief Manipulator for coloured strings.
-template <typename char_type, typename traits_type, typename allocator_type>
-inline auto coloured(std::basic_string<char_type, traits_type, allocator_type> &str,
-	colour::colour_type fg, colour::colour_type bg = colour::colour_type::none,
-	colour::style_type st = colour::style_type::regular)
-{
-	return colour::detail::coloured_string_t<std::basic_string<char_type, traits_type, allocator_type> &>(str, fg, bg, st);
-}
-
-/// @brief Manipulator for coloured strings.
-template <typename char_type, typename traits_type>
-inline auto coloured(std::basic_string_view<char_type, traits_type> &str,
-	colour::colour_type fg, colour::colour_type bg = colour::colour_type::none,
-	colour::style_type st = colour::style_type::regular)
-{
-	return colour::detail::coloured_string_t<std::basic_string_view<char_type, traits_type> &>(str, fg, bg, st);
+	return colour::detail::coloured_string_t(str, fg, bg, st);
 }
 
 // --------------------------------------------------------------------

include/cif++/validate.hpp

@@ -26,11 +26,15 @@
 
 #pragma once
 
+#include "cif++/category.hpp"
 #include "cif++/text.hpp"
 
+#include <cassert>
 #include <filesystem>
 #include <list>
 #include <mutex>
+#include <optional>
+#include <system_error>
 #include <utility>
 
 /**
@@ -46,30 +50,152 @@
 namespace cif
 {
 
+class category;
 struct category_validator;
 
 // --------------------------------------------------------------------
+// New: error_code
 
 /**
- * @brief The exception thrown when a validation error occurs
+ * @enum validation_error
+ *
+ * @brief A stronly typed class containing the error codes reported by @ref cif::validator and friends
+ */
+enum class validation_error
+{
+	value_does_not_match_rx = 1,      /**< The value of an item does not conform to the regular expression specified for it */
+	value_is_not_in_enumeration_list, /**< The value of an item is not in the list of values allowed */
+	not_a_known_primitive_type,       /**< The type is not a known primitive type */
+	undefined_category,               /**< Category has no definition in the dictionary */
+	unknown_item,                     /**< The item is not defined to be part of the category */
+	incorrect_item_validator,         /**< Incorrectly specified validator for item */
+	missing_mandatory_items,          /**< Missing mandatory items */
+	missing_key_items,                /**< An index could not be constructed due to missing key items */
+	item_not_allowed_in_category,     /**< Requested item allowed in category according to dictionary */
+	empty_file,                       /**< The file contains no datablocks */
+	empty_datablock,                  /**< The datablock contains no categories */
+	empty_category,                   /**< The category is empty */
+	not_valid_pdbx,                   /**< The file is not a valid PDBx file */
+};
+/**
+ * @brief The implementation for @ref validation_category error messages
  *
  */
-class validation_error : public std::exception
+class validation_category_impl : public std::error_category
 {
   public:
-	/// @brief Constructor
-	validation_error(const std::string &msg);
+	/**
+	 * @brief User friendly name
+	 *
+	 * @return const char*
+	 */
 
-	/// @brief Constructor
-	validation_error(const std::string &cat, const std::string &item,
-		const std::string &msg);
+	const char *name() const noexcept override
+	{
+		return "cif::validation";
+	}
 
-	/// @brief The description of the error
-	const char *what() const noexcept { return m_msg.c_str(); }
+	/**
+	 * @brief Provide the error message as a string for the error code @a ev
+	 *
+	 * @param ev The error code
+	 * @return std::string
+	 */
 
-	/// @cond
-	std::string m_msg;
-	/// @endcond
+	std::string message(int ev) const override
+	{
+		switch (static_cast<validation_error>(ev))
+		{
+			case validation_error::value_does_not_match_rx:
+				return "Value in item does not match regular expression";
+			case validation_error::value_is_not_in_enumeration_list:
+				return "Value is not in the enumerated list of valid values";
+			case validation_error::not_a_known_primitive_type:
+				return "The type is not a known primitive type";
+			case validation_error::undefined_category:
+				return "Category has no definition in the dictionary";
+			case validation_error::unknown_item:
+				return "Item is not defined to be part of the category";
+			case validation_error::incorrect_item_validator:
+				return "Incorrectly specified validator for item";
+			case validation_error::missing_mandatory_items:
+				return "Missing mandatory items";
+			case validation_error::missing_key_items:
+				return "An index could not be constructed due to missing key items";
+			case validation_error::item_not_allowed_in_category:
+				return "Requested item not allowed in category according to dictionary";
+			case validation_error::empty_file:
+				return "The file contains no datablocks";
+			case validation_error::empty_datablock:
+				return "The datablock contains no categories";
+			case validation_error::empty_category:
+				return "The category is empty";
+			case validation_error::not_valid_pdbx:
+				return "The file is not a valid PDBx file";
+
+			default:
+				assert(false);
+				return "unknown error code";
+		}
+	}
+
+	/**
+	 * @brief Return whether two error codes are equivalent, always false in this case
+	 *
+	 */
+
+	bool equivalent(const std::error_code & /*code*/, int /*condition*/) const noexcept override
+	{
+		return false;
+	}
+};
+
+/**
+ * @brief Return the implementation for the validation_category
+ *
+ * @return std::error_category&
+ */
+inline std::error_category &validation_category()
+{
+	static validation_category_impl instance;
+	return instance;
+}
+
+inline std::error_code make_error_code(validation_error e)
+{
+	return std::error_code(static_cast<int>(e), validation_category());
+}
+
+inline std::error_condition make_error_condition(validation_error e)
+{
+	return std::error_condition(static_cast<int>(e), validation_category());
+}
+
+// --------------------------------------------------------------------
+
+class validation_exception : public std::runtime_error
+{
+  public:
+	validation_exception(validation_error err)
+		: validation_exception(make_error_code(err))
+	{
+	}
+
+	validation_exception(validation_error err, std::string_view category)
+		: validation_exception(make_error_code(err), category)
+	{
+	}
+
+	validation_exception(validation_error err, std::string_view category, std::string_view item)
+		: validation_exception(make_error_code(err), category, item)
+	{
+	}
+
+	validation_exception(std::error_code ec);
+
+	validation_exception(std::error_code ec, std::string_view category);
+
+	validation_exception(std::error_code ec, std::string_view category, std::string_view item);
 };
 
 // --------------------------------------------------------------------
@@ -85,6 +211,9 @@ enum class DDL_PrimitiveType
 /// @brief Return the DDL_PrimitiveType encoded in @a s
 DDL_PrimitiveType map_to_primitive_type(std::string_view s);
 
+/// @brief Return the DDL_PrimitiveType encoded in @a s, error reporting variant
+DDL_PrimitiveType map_to_primitive_type(std::string_view s, std::error_code &ec) noexcept;
+
 struct regex_impl;
 
 /**
@@ -101,38 +230,39 @@ struct type_validator
 {
 	std::string m_name;                 ///< The name of the type
 	DDL_PrimitiveType m_primitive_type; ///< The primitive_type of the type
-	regex_impl *m_rx;                   ///< The regular expression for the type
+	std::shared_ptr<regex_impl> m_rx;   ///< The regular expression for the type
 
 	type_validator() = delete;
 
 	/// @brief Constructor
 	type_validator(std::string_view name, DDL_PrimitiveType type, std::string_view rx);
 
-	type_validator(const type_validator &) = delete;
-
 	/// @brief Copy constructor
-	type_validator(type_validator &&rhs)
-		: m_name(std::move(rhs.m_name))
-		, m_primitive_type(rhs.m_primitive_type)
-	{
-		m_rx = std::exchange(rhs.m_rx, nullptr);
-	}
-
-	type_validator &operator=(const type_validator &) = delete;
+	type_validator(const type_validator &tv);
 
 	/// @brief Move constructor
-	type_validator &operator=(type_validator &&rhs)
+	type_validator(type_validator &&rhs)
 	{
-		m_name = std::move(rhs.m_name);
-		m_primitive_type = rhs.m_primitive_type;
-		m_rx = std::exchange(rhs.m_rx, nullptr);
+		swap(*this, rhs);
+	}
 
+	/// @brief Move constructor
+	type_validator &operator=(type_validator rhs)
+	{
+		swap(*this, rhs);
 		return *this;
 	}
 
 	/// @brief Destructor
 	~type_validator();
 
+	friend void swap(type_validator &a, type_validator &b)
+	{
+		std::swap(a.m_name, b.m_name);
+		std::swap(a.m_primitive_type, b.m_primitive_type);
+		std::swap(a.m_rx, b.m_rx);
+	}
+
 	/// @brief Return the sorting order
 	bool operator<(const type_validator &rhs) const
 	{
@@ -146,6 +276,26 @@ struct type_validator
 	int compare(std::string_view a, std::string_view b) const;
 };
 
+/** @brief Item alias, items can be renamed over time
+ */
+
+struct item_alias
+{
+	item_alias(const std::string &alias_name, const std::string &dictionary, const std::string &version)
+		: m_name(alias_name)
+		, m_dict(dictionary)
+		, m_vers(version)
+	{
+	}
+
+	item_alias(const item_alias &) = default;
+	item_alias &operator=(const item_alias &) = default;
+
+	std::string m_name; ///< The alias_name
+	std::string m_dict; ///< The dictionary in which it was known
+	std::string m_vers; ///< The version of the dictionary
+};
+
 /**
  * @brief An item_validator binds a type_validator to an item in
  * a category along with other information found in the dictionary.
@@ -157,28 +307,32 @@ struct type_validator
  */
 struct item_validator
 {
-	std::string m_tag;                        ///< The item name
-	bool m_mandatory;                         ///< Flag indicating this item is mandatory
-	const type_validator *m_type;             ///< The type for this item
-	cif::iset m_enums;                        ///< If filled, the set of allowed values
-	std::string m_default;                    ///< If filled, a default value for this item
-	category_validator *m_category = nullptr; ///< The category_validator this item_validator belongs to
+	std::string m_item_name;           ///< The item name
+	bool m_mandatory;                  ///< Flag indicating this item is mandatory
+	const type_validator *m_type;      ///< The type for this item
+	cif::iset m_enums;                 ///< If filled, the set of allowed values
+	std::string m_default;             ///< If filled, a default value for this item
+	std::string m_category;            ///< The category this item_validator belongs to
+	std::vector<item_alias> m_aliases; ///< The aliases for this item
 
 	/// @brief Compare based on the name
 	bool operator<(const item_validator &rhs) const
 	{
-		return icompare(m_tag, rhs.m_tag) < 0;
+		return icompare(m_item_name, rhs.m_item_name) < 0;
 	}
 
 	/// @brief Compare based on the name
 	bool operator==(const item_validator &rhs) const
 	{
-		return iequals(m_tag, rhs.m_tag);
+		return iequals(m_item_name, rhs.m_item_name);
 	}
 
 	/// @brief Validate the value in @a value for this item
-	/// Will throw a validation_error exception if it fails
+	/// Will throw a std::system_error exception if it fails
 	void operator()(std::string_view value) const;
+
+	/// @brief A more gentle version of value validation
+	bool validate_value(std::string_view value, std::error_code &ec) const noexcept;
 };
 
 /**
@@ -191,8 +345,8 @@ struct category_validator
 {
 	std::string m_name;                         ///< The name of the category
 	std::vector<std::string> m_keys;            ///< The list of items that make up the key
-	cif::iset m_groups;							///< The category groups this category belongs to
-	cif::iset m_mandatory_fields;               ///< The mandatory fields for this category
+	cif::iset m_groups;                         ///< The category groups this category belongs to
+	cif::iset m_mandatory_items;                ///< The mandatory items for this category
 	std::set<item_validator> m_item_validators; ///< The item validators for the items in this category
 
 	/// @brief return true if this category sorts before @a rhs
@@ -202,10 +356,13 @@ struct category_validator
 	}
 
 	/// @brief Add item_validator @a v to the list of item validators
-	void addItemValidator(item_validator &&v);
+	void add_item_validator(item_validator &&v);
 
-	/// @brief Return the item_validator for item @a tag, may return nullptr
-	const item_validator *get_validator_for_item(std::string_view tag) const;
+	/// @brief Return the item_validator for item @a item_name, may return nullptr
+	const item_validator *get_validator_for_item(std::string_view item_name) const;
+
+	/// @brief Return the item_validator for an item that has as alias name @a item_name, may return nullptr
+	const item_validator *get_validator_for_aliased_item(std::string_view item_name) const;
 };
 
 /**
@@ -243,24 +400,48 @@ class validator
 	 *
 	 * @param name The name of the underlying dictionary
 	 */
-	validator(std::string_view name)
-		: m_name(name)
+	validator()
+		: m_audit_conform("audit_conform")
 	{
 	}
 
+	/**
+	 * @brief Construct a new validator object
+	 *
+	 * @param name The name of the underlying dictionary
+	 * @param is The data to parse
+	 */
+	validator(std::istream &is)
+		: m_audit_conform("audit_conform")
+	{
+		parse(is);
+	}
+
 	/// @brief destructor
 	~validator() = default;
 
-	validator(const validator &rhs) = delete;
-	validator &operator=(const validator &rhs) = delete;
+	validator(const validator &rhs);
 
 	/// @brief move constructor
-	validator(validator &&rhs) = default;
+	validator(validator &&rhs)
+	{
+		swap(*this, rhs);
+	}
 
-	/// @brief move assignment operator
-	validator &operator=(validator &&rhs) = default;
+	validator &operator=(validator rhs)
+	{
+		swap(*this, rhs);
+		return *this;
+	}
+
+	friend void swap(validator &a, validator &b) noexcept;
 
 	friend class dictionary_parser;
+	friend class validator_factory;
+
+	/// @brief Parse dictionary in @a is and put content in this validator, optionally extending it
+	/// @param is The stream containing a valid cif dictionary
+	void parse(std::istream &is);
 
 	/// @brief Add type_validator @a v to the list of type validators
 	void add_type_validator(type_validator &&v);
@@ -284,20 +465,41 @@ class validator
 	std::vector<const link_validator *> get_links_for_child(std::string_view category) const;
 
 	/// @brief Bottleneck function to report an error in validation
-	void report_error(const std::string &msg, bool fatal) const;
+	void report_error(validation_error err, bool fatal = true) const
+	{
+		report_error(make_error_code(err), fatal);
+	}
 
-	const std::string &name() const { return m_name; }        ///< Get the name of this validator
-	void set_name(const std::string &name) { m_name = name; } ///< Set the name of this validator
+	/// @brief Bottleneck function to report an error in validation
+	void report_error(std::error_code ec, bool fatal = true) const;
 
-	const std::string &version() const { return m_version; }              ///< Get the version of this validator
-	void set_version(const std::string &version) { m_version = version; } ///< Set the version of this validator
+	/// @brief Bottleneck function to report an error in validation
+	void report_error(validation_error err, std::string_view category,
+		std::string_view item, bool fatal = true) const
+	{
+		report_error(make_error_code(err), category, item, fatal);
+	}
+
+	/// @brief Bottleneck function to report an error in validation
+	void report_error(std::error_code ec, std::string_view category,
+		std::string_view item, bool fatal = true) const;
+
+	/// @brief Write out the audit_conform data for this validator
+	/// @param audit_conform
+	void fill_audit_conform(category &audit_conform) const;
+
+	/// @brief Return true if this validator matches @a audit_conform
+	bool matches_audit_conform(const category &audit_conform) const;
+
+	/// @brief Add info
+	void append_audit_conform(const std::string &name, const std::optional<std::string> &version);
 
   private:
 	// name is fully qualified here:
 	item_validator *get_validator_for_item(std::string_view name) const;
 
-	std::string m_name;
-	std::string m_version;
+	category m_audit_conform;
+
 	bool m_strict = false;
 	std::set<type_validator> m_type_validators;
 	std::set<category_validator> m_category_validators;
@@ -317,17 +519,28 @@ class validator_factory
 	/// @brief Return the singleton instance
 	static validator_factory &instance();
 
-	/// @brief Return the validator with name @a dictionary_name
-	const validator &operator[](std::string_view dictionary_name);
+	/// @brief Return validator with info recorded in @a audit_conform
+	const validator &get(const category &audit_conform);
 
-	/// @brief Construct a new validator with name @a name from the data in @a is
-	const validator &construct_validator(std::string_view name, std::istream &is);
+	/// @brief Return the single-file validator with name @a dictionary_name
+	const validator &get(std::string_view dictionary_name);
+
+	/// @brief Return true if the version @a found is equal or higher than @a expected for dictionary @a name
+	static bool check_version(std::string_view name, std::string_view expected, std::string_view found);
+
+	/// @brief Add validator @a v to the list of known validators
+	const validator &add(validator &&v)
+	{
+		std::unique_lock lock(m_mutex);
+		return m_validators.emplace_back(std::move(v));
+	}
 
   private:
-	// --------------------------------------------------------------------
-
 	validator_factory() = default;
 
+	/// @brief Construct a new validator with name @a name from the data in @a is with at least version @a version if specified
+	validator construct_validator(std::string_view name, std::optional<std::string> version);
+
 	std::mutex m_mutex;
 	std::list<validator> m_validators;
 };

rsrc/ccd-subset.cif

@@ -2712,4 +2712,96 @@ _pdbx_chem_comp_audit.processing_site
 HIS "Create component"  1999-07-08 EBI  
 HIS "Modify descriptor" 2011-06-04 RCSB 
 # 
+data_HOH
+#
 
+_chem_comp.id                                   HOH
+_chem_comp.name                                 WATER
+_chem_comp.type                                 NON-POLYMER
+_chem_comp.pdbx_type                            HETAS
+_chem_comp.formula                              "H2 O"
+_chem_comp.mon_nstd_parent_comp_id              ?
+_chem_comp.pdbx_synonyms                        ?
+_chem_comp.pdbx_formal_charge                   0
+_chem_comp.pdbx_initial_date                    1999-07-08
+_chem_comp.pdbx_modified_date                   2011-06-04
+_chem_comp.pdbx_ambiguous_flag                  N
+_chem_comp.pdbx_release_status                  REL
+_chem_comp.pdbx_replaced_by                     ?
+_chem_comp.pdbx_replaces                        MTO
+_chem_comp.formula_weight                       18.015
+_chem_comp.one_letter_code                      ?
+_chem_comp.three_letter_code                    HOH
+_chem_comp.pdbx_model_coordinates_details       ?
+_chem_comp.pdbx_model_coordinates_missing_flag  N
+_chem_comp.pdbx_ideal_coordinates_details       ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag  N
+_chem_comp.pdbx_model_coordinates_db_code       1NHE
+_chem_comp.pdbx_subcomponent_list               ?
+_chem_comp.pdbx_processing_site                 RCSB
+#   #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+HOH  O   O   O  0  1  N  N  N  -23.107  18.401  -21.626  -0.064  0.000   0.000  O   HOH  1  
+HOH  H1  1H  H  0  1  N  N  N  -22.157  18.401  -21.626   0.512  0.000  -0.776  H1  HOH  2  
+HOH  H2  2H  H  0  1  N  N  N  -23.424  18.401  -20.730   0.512  0.000   0.776  H2  HOH  3  
+#   #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+HOH  O  H1  SING  N  N  1  
+HOH  O  H2  SING  N  N  2  
+#   #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+HOH  SMILES            ACDLabs               10.04  O                            
+HOH  SMILES_CANONICAL  CACTVS                3.341  O                            
+HOH  SMILES            CACTVS                3.341  O                            
+HOH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  O                            
+HOH  SMILES            "OpenEye OEToolkits"  1.5.0  O                            
+HOH  InChI             InChI                 1.03   InChI=1S/H2O/h1H2            
+HOH  InChIKey          InChI                 1.03   XLYOFNOQVPJJNP-UHFFFAOYSA-N  
+#   #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+HOH  "SYSTEMATIC NAME"  ACDLabs               10.04  water    
+HOH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  oxidane  
+#   #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+HOH  "Create component"   1999-07-08  RCSB  
+HOH  "Modify descriptor"  2011-06-04  RCSB  
+##

src/compound.cpp

@@ -136,14 +136,17 @@ compound::compound(cif::datablock &db)
 	if (chemComp.size() != 1)
 		throw std::runtime_error("Invalid compound file, chem_comp should contain a single row");
 
-	cif::tie(m_id, m_name, m_type, m_formula, m_formula_weight, m_formal_charge) =
-		chemComp.front().get("id", "name", "type", "formula", "formula_weight", "pdbx_formal_charge");
+	std::string one_letter_code;
+
+	cif::tie(m_id, m_name, m_type, m_formula, m_formula_weight, m_formal_charge, one_letter_code, m_parent_id) =
+		chemComp.front().get("id", "name", "type", "formula", "formula_weight", "pdbx_formal_charge", "one_letter_code", "mon_nstd_parent_comp_id");
+	
+	if (one_letter_code.length() == 1)
+		m_one_letter_code = one_letter_code.front();
 
 	// The name should not contain newline characters since that triggers validation errors later on
 	cif::replace_all(m_name, "\n", "");
 
-	m_group = "non-polymer";
-
 	auto &chemCompAtom = db["chem_comp_atom"];
 	for (auto row : chemCompAtom)
 	{
@@ -153,6 +156,9 @@ compound::compound(cif::datablock &db)
 			row.get("atom_id", "type_symbol", "charge", "pdbx_aromatic_flag", "pdbx_leaving_atom_flag", "pdbx_stereo_config",
 				"model_Cartn_x", "model_Cartn_y", "model_Cartn_z");
 		atom.type_symbol = atom_type_traits(type_symbol).type();
+		if (stereo_config.empty())
+			atom.stereo_config = stereo_config_type::N;
+		else
 		atom.stereo_config = parse_stereo_config_from_string(stereo_config);
 		m_atoms.push_back(std::move(atom));
 	}
@@ -163,55 +169,10 @@ compound::compound(cif::datablock &db)
 		compound_bond bond;
 		std::string valueOrder;
 		cif::tie(bond.atom_id[0], bond.atom_id[1], valueOrder, bond.aromatic, bond.stereo_config) = row.get("atom_id_1", "atom_id_2", "value_order", "pdbx_aromatic_flag", "pdbx_stereo_config");
-		bond.type = parse_bond_type_from_string(valueOrder);
-		m_bonds.push_back(std::move(bond));
-	}
-}
-
-compound::compound(cif::datablock &db, const std::string &id, const std::string &name, const std::string &type, const std::string &group)
-	: m_id(id)
-	, m_name(name)
-	, m_type(type)
-	, m_group(group)
-{
-	auto &chemCompAtom = db["chem_comp_atom"];
-	for (auto row : chemCompAtom)
-	{
-		compound_atom atom;
-		std::string type_symbol;
-		cif::tie(atom.id, type_symbol, atom.charge, atom.x, atom.y, atom.z) =
-			row.get("atom_id", "type_symbol", "charge", "x", "y", "z");
-		atom.type_symbol = atom_type_traits(type_symbol).type();
-
-		m_formal_charge += atom.charge;
-		m_formula_weight += atom_type_traits(atom.type_symbol).weight();
-
-		m_atoms.push_back(std::move(atom));
-	}
-
-	auto &chemCompBond = db["chem_comp_bond"];
-	for (auto row : chemCompBond)
-	{
-		compound_bond bond;
-		std::string btype;
-		cif::tie(bond.atom_id[0], bond.atom_id[1], btype, bond.aromatic) = row.get("atom_id_1", "atom_id_2", "type", "aromatic");
-
-		using cif::iequals;
-
-		if (iequals(btype, "single"))
+		if (valueOrder.empty())
 			bond.type = bond_type::sing;
-		else if (iequals(btype, "double"))
-			bond.type = bond_type::doub;
-		else if (iequals(btype, "triple"))
-			bond.type = bond_type::trip;
-		else if (iequals(btype, "deloc") or iequals(btype, "aromat") or iequals(btype, "aromatic"))
-			bond.type = bond_type::delo;
 		else
-		{
-			if (cif::VERBOSE > 0)
-				std::cerr << "Unimplemented chem_comp_bond.type " << btype << " in " << id << '\n';
-			bond.type = bond_type::sing;
-		}
+		bond.type = parse_bond_type_from_string(valueOrder);
 		m_bonds.push_back(std::move(bond));
 	}
 }
@@ -260,12 +221,23 @@ float compound::bond_length(const std::string &atomId_1, const std::string &atom
 		auto a = get_atom_by_atom_id(atomId_1);
 		auto b = get_atom_by_atom_id(atomId_2);
 
-		result = distance(point{a.x, a.y, a.z}, point{b.x, b.y, b.z});
+		result = distance(point{ a.x, a.y, a.z }, point{ b.x, b.y, b.z });
 	}
 
 	return result;
 }
 
+// --------------------------------------------------------------------
+
+bool compound::is_peptide() const
+{
+	return iequals(m_type, "l-peptide linking")	or iequals(m_type, "peptide linking");
+}
+
+bool compound::is_base() const
+{
+	return iequals(m_type, "dna linking")	or iequals(m_type, "rna linking");
+}
 
 // --------------------------------------------------------------------
 // known amino acids and bases
@@ -316,7 +288,7 @@ class compound_factory_impl : public std::enable_shared_from_this<compound_facto
 	compound_factory_impl();
 	compound_factory_impl(const fs::path &file, std::shared_ptr<compound_factory_impl> next);
 
-	~compound_factory_impl()
+	virtual ~compound_factory_impl()
 	{
 		for (auto c : m_compounds)
 			delete c;
@@ -324,41 +296,17 @@ class compound_factory_impl : public std::enable_shared_from_this<compound_facto
 
 	compound *get(std::string id)
 	{
-		cif::to_upper(id);
-
 		std::shared_lock lock(mMutex);
 
 		compound *result = nullptr;
-
-		// walk the list, see if any of the implementations has the compound already
+		
 		for (auto impl = shared_from_this(); impl; impl = impl->m_next)
 		{
-			for (auto cmp : impl->m_compounds)
-			{
-				if (iequals(cmp->id(), id))
-				{
-					result = cmp;
-					break;
-				}
-			}
-
-			if (result)
+			result = impl->create(id);
+			if (result != nullptr)
 				break;
 		}
 
-		if (result == nullptr and m_missing.count(id) == 0)
-		{
-			for (auto impl = shared_from_this(); impl; impl = impl->m_next)
-			{
-				result = impl->create(id);
-				if (result != nullptr)
-					break;
-			}
-
-			if (result == nullptr)
-				m_missing.insert(id);
-		}
-
 		return result;
 	}
 
@@ -373,13 +321,15 @@ class compound_factory_impl : public std::enable_shared_from_this<compound_facto
 			os << "CCD components.cif resource\n";
 		else
 			os << "CCD components file: " << std::quoted(m_file.string()) << '\n';
-		
+
 		if (m_next)
 			m_next->describe(os);
 	}
 
-  private:
-	compound *create(const std::string &id);
+  protected:
+	compound_factory_impl(std::shared_ptr<compound_factory_impl> next);
+
+	virtual compound *create(const std::string &id);
 
 	std::shared_timed_mutex mMutex;
 
@@ -387,7 +337,7 @@ class compound_factory_impl : public std::enable_shared_from_this<compound_facto
 	cif::parser::datablock_index m_index;
 
 	std::vector<compound *> m_compounds;
-	std::set<std::string> m_missing;
+	cif::iset m_missing;
 	std::shared_ptr<compound_factory_impl> m_next;
 };
 
@@ -395,14 +345,27 @@ compound_factory_impl::compound_factory_impl()
 {
 }
 
-compound_factory_impl::compound_factory_impl(const fs::path &file, std::shared_ptr<compound_factory_impl> next)
-	: m_file(file)
-	, m_next(next)
+compound_factory_impl::compound_factory_impl(std::shared_ptr<compound_factory_impl> next)
+	: m_next(next)
 {
 }
 
+compound_factory_impl::compound_factory_impl(const fs::path &file, std::shared_ptr<compound_factory_impl> next)
+	: compound_factory_impl(next)
+{
+	m_file = file;
+}
+
 compound *compound_factory_impl::create(const std::string &id)
 {
+	// shortcut
+
+	if (m_missing.contains(id))
+		return nullptr;
+
+	if (auto i = find_if(m_compounds.begin(), m_compounds.end(), [id](compound *c) { return c->id() == id; }); i != m_compounds.end())
+		return *i;
+
 	compound *result = nullptr;
 
 	std::unique_ptr<std::istream> ccd;
@@ -434,7 +397,7 @@ compound *compound_factory_impl::create(const std::string &id)
 		m_index = parser.index_datablocks();
 
 		if (cif::VERBOSE > 1)
-			std::cout << " done" << std::endl;
+			std::cout << " done\n";
 
 		// reload the resource, perhaps this should be improved...
 		if (m_file.empty())
@@ -457,7 +420,7 @@ compound *compound_factory_impl::create(const std::string &id)
 	parser.parse_single_datablock(id, m_index);
 
 	if (cif::VERBOSE > 1)
-		std::cout << " done" << std::endl;
+		std::cout << " done\n";
 
 	if (not file.empty())
 	{
@@ -471,6 +434,167 @@ compound *compound_factory_impl::create(const std::string &id)
 		}
 	}
 
+	if (result == nullptr)
+		m_missing.insert(id);
+
+	return result;
+}
+
+// --------------------------------------------------------------------
+
+class local_compound_factory_impl : public compound_factory_impl
+{
+  public:
+	local_compound_factory_impl(const cif::file &file, std::shared_ptr<compound_factory_impl> next)
+		: compound_factory_impl(next)
+		, m_local_file(file)
+	{
+	}
+
+	compound *create(const std::string &id) override;
+
+  private:
+
+	compound *construct_compound(const datablock &db, const std::string &id, const std::string &name, const std::string &three_letter_code, const std::string &group);
+
+	cif::file m_local_file;
+};
+
+compound *local_compound_factory_impl::create(const std::string &id)
+{
+	if (m_missing.contains(id))
+		return nullptr;
+
+	if (auto i = find_if(m_compounds.begin(), m_compounds.end(), [id](compound *c) { return c->id() == id; }); i != m_compounds.end())
+		return *i;
+
+	compound *result = nullptr;
+
+	for (auto &db : m_local_file)
+	{
+		if (db.name() == id)
+		{
+			auto chem_comp = db.get("chem_comp");
+			if (not chem_comp)
+				break;
+
+			try
+			{
+				const auto &[id, name, threeLetterCode, group] =
+					chem_comp->front().get<std::string, std::string, std::string, std::string>("id", "name", "three_letter_code", "group");
+
+				result = construct_compound(db, id, name, threeLetterCode, group);
+			}
+			catch (const std::exception &ex)
+			{
+				std::throw_with_nested(std::runtime_error("Error loading compound " + id));
+			}
+
+			break;
+		}
+	}
+
+	if (result == nullptr)
+		m_missing.insert(id);
+
+	return result;
+}
+
+compound *local_compound_factory_impl::construct_compound(const datablock &rdb, const std::string &id,
+	const std::string &name, const std::string &three_letter_code, const std::string &group)
+{
+	cif::datablock db(id);
+
+	float formula_weight = 0;
+	int formal_charge = 0;
+	std::map<std::string,std::size_t> formula_data;
+
+	for (std::size_t ord = 1; const auto &[atom_id, type_symbol, type, charge, x, y, z, xi, yi, zi] :
+		rdb["chem_comp_atom"].rows<std::string, std::string, std::string, int,
+			std::optional<float>, std::optional<float>, std::optional<float>,
+			std::optional<float>, std::optional<float>, std::optional<float>>(
+			"atom_id", "type_symbol", "type", "charge",
+			"model_Cartn_x", "model_Cartn_y", "model_Cartn_z",
+			"pdbx_model_Cartn_x_ideal", "pdbx_model_Cartn_y_ideal", "pdbx_model_Cartn_z_ideal"))
+	{
+		auto atom = cif::atom_type_traits(type_symbol);
+		formula_weight += atom.weight();
+
+		formula_data[type_symbol] += 1;
+
+		db["chem_comp_atom"].emplace({
+			{ "comp_id", id },
+			{ "atom_id", atom_id },
+			{ "type_symbol", type_symbol },
+			{ "charge", charge },
+			{ "model_Cartn_x",  x.has_value() ? x : xi, 3 },
+			{ "model_Cartn_y",  y.has_value() ? y : yi, 3 },
+			{ "model_Cartn_z",  z.has_value() ? z : zi, 3 },
+			{ "pdbx_ordinal", ord++ }
+		});
+
+		formal_charge += charge;
+	}
+
+	for (std::size_t ord = 1; const auto &[atom_id_1, atom_id_2, type, aromatic] :
+		rdb["chem_comp_bond"].rows<std::string, std::string, std::string, bool>("atom_id_1", "atom_id_2", "type", "aromatic"))
+	{
+		std::string value_order("SING");
+
+		if (cif::iequals(type, "single") or cif::iequals(type, "sing"))
+			value_order = "SING";
+		else if (cif::iequals(type, "double") or cif::iequals(type, "doub"))
+			value_order = "DOUB";
+		else if (cif::iequals(type, "triple") or cif::iequals(type, "trip"))
+			value_order = "TRIP";
+
+		db["chem_comp_bond"].emplace({
+			{ "comp_id", id },
+			{ "atom_id_1", atom_id_1 },
+			{ "atom_id_2", atom_id_2 },
+			{ "value_order", value_order },
+			{ "pdbx_aromatic_flag", aromatic },
+			// TODO: fetch stereo_config info from chem_comp_chir
+			{ "pdbx_ordinal", ord++ }
+		});
+	}
+
+	db.emplace_back(rdb["pdbx_chem_comp_descriptor"]);
+
+	std::string formula;
+	for (bool first = true; const auto &[symbol, count]: formula_data)
+	{
+		if (std::exchange(first, false))
+			formula += ' ';
+		formula += symbol;
+		if (count > 1)
+			formula += std::to_string(count);
+	}
+
+	std::string type;
+	if (cif::iequals(group, "peptide") or cif::iequals(group, "l-peptide") or cif::iequals(group, "l-peptide linking"))
+		type = "L-PEPTIDE LINKING";
+	else if (cif::iequals(group, "dna"))
+		type = "DNA LINKING";
+	else if (cif::iequals(group, "rna"))
+		type = "RNA LINKING";
+	else
+		type = "NON-POLYMER";
+
+	db["chem_comp"].emplace({
+		{ "id", id },
+		{ "name", name },
+		{ "type", type },
+		{ "formula", formula },
+		{ "pdbx_formal_charge", formal_charge },
+		{ "formula_weight", formula_weight },
+		{ "three_letter_code", three_letter_code }
+	});
+
+	std::shared_lock lock(mMutex);
+
+	auto result = new compound(db);
+	m_compounds.push_back(result);
 	return result;
 }
 
@@ -553,56 +677,111 @@ void compound_factory::push_dictionary(const fs::path &inDictFile)
 	}
 }
 
+void compound_factory::push_dictionary(const cif::file &inDictFile)
+{
+	try
+	{
+		m_impl.reset(new local_compound_factory_impl(inDictFile, m_impl));
+	}
+	catch (const std::exception &)
+	{
+		std::throw_with_nested(std::runtime_error("Error loading dictionary from local mmCIF file"));
+	}
+}
+
 void compound_factory::pop_dictionary()
 {
 	if (m_impl)
 		m_impl = m_impl->next();
 }
 
-const compound *compound_factory::create(std::string id)
+const compound *compound_factory::create(std::string_view id)
 {
-	auto result = m_impl ? m_impl->get(id) : nullptr;
+	auto result = m_impl ? m_impl->get(std::string{ id }) : nullptr;
 	if (not result)
 		report_missing_compound(id);
 	return result;
 }
 
-bool compound_factory::is_known_peptide(const std::string &resName) const
+bool compound_factory::is_known_peptide(const std::string &res_name) const
 {
-	return kAAMap.count(resName) > 0;
+	return kAAMap.count(res_name) > 0;
 }
 
-bool compound_factory::is_known_base(const std::string &resName) const
+bool compound_factory::is_known_base(const std::string &res_name) const
 {
-	return kBaseMap.count(resName) > 0;
+	return kBaseMap.count(res_name) > 0;
 }
 
-void compound_factory::report_missing_compound(const std::string &compound_id)
+/// Return whether @a res_name is a peptide
+bool compound_factory::is_peptide(std::string_view res_name) const
+{
+	bool result = is_std_peptide(res_name);
+	if (not result and m_impl)
+	{
+		auto compound = const_cast<compound_factory&>(*this).create(res_name);
+		result = compound != nullptr and compound->is_peptide();
+	}
+	return result;
+}
+
+/// Return whether @a res_name is a base
+bool compound_factory::is_base(std::string_view res_name) const
+{
+	bool result = is_std_base(res_name);
+	if (not result and m_impl)
+	{
+		auto compound = const_cast<compound_factory&>(*this).create(res_name);
+		result = compound != nullptr and compound->is_base();
+	}
+	return result;
+}
+
+/// Return whether @a res_name is one of the standard peptides
+bool compound_factory::is_std_peptide(std::string_view res_name) const
+{
+	return kAAMap.count(std::string{ res_name }) > 0;
+}
+
+/// Return whether @a res_name is one of the standard bases
+bool compound_factory::is_std_base(std::string_view res_name) const
+{
+	return kBaseMap.count(std::string{ res_name }) > 0;
+}
+
+/// Return whether @a res_name is a monomer (either base or peptide)
+bool compound_factory::is_monomer(std::string_view res_name) const
+{
+	return is_peptide(res_name) or is_base(res_name);
+}
+
+void compound_factory::report_missing_compound(std::string_view compound_id)
 {
 	static bool s_reported = false;
 	if (std::exchange(s_reported, true) == false)
 	{
 		using namespace cif::colour;
 
-		std::clog << "\n" << cif::coloured("Configuration error:", white, red) << "\n\n"
+		std::clog << "\n"
+				  << cif::coloured("Configuration error:", white, red) << "\n\n"
 				  << "The attempt to retrieve compound information for " << std::quoted(compound_id) << " failed.\n\n"
 				  << "This information is searched for in a CCD file called components.cif or\n"
 				  << "components.cif.gz which should be located in one of the following directories:\n\n";
-		
+
 		cif::list_data_directories(std::clog);
 
 		std::clog << "\n(Note that you can add a directory to the search paths by setting the \n"
 				  << "LIBCIFPP_DATA_DIR environmental variable)\n\n";
 
-#if defined(CACHE_DIR)		
+#if defined(CACHE_DIR)
 		std::clog << "On Linux an optional cron script might have been installed that automatically updates\n"
 				  << "components.cif and mmCIF dictionary files. This script only works when the file\n"
 				  << "libcifpp.conf contains an uncommented line with the text:\n\n"
 				  << "update=true\n\n"
 				  << "If you do not have a working cron script, you can manually update the files\n"
 				  << "in /var/cache/libcifpp using the following commands:\n\n"
-				  << "curl -o " << CACHE_DIR << "/components.cif https://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz\n" 
-				  << "curl -o " << CACHE_DIR << "/mmcif_pdbx.dic https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic.gz\n" 
+				  << "curl -o " << CACHE_DIR << "/components.cif https://files.wwpdb.org/pub/pdb/data/monomers/components.cif\n"
+				  << "curl -o " << CACHE_DIR << "/mmcif_pdbx.dic https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic\n"
 				  << "curl -o " << CACHE_DIR << "/mmcif_ma.dic https://github.com/ihmwg/ModelCIF/raw/master/dist/mmcif_ma.dic\n\n";
 #endif
 
@@ -613,9 +792,9 @@ void compound_factory::report_missing_compound(const std::string &compound_id)
 		}
 		else
 			std::clog << "No compound factory objects are created since none of the data sources is found.\n";
-		
+
 		cif::list_file_resources(std::clog);
-		
+
 		std::clog.flush();
 	}
 }

src/condition.cpp

@@ -26,21 +26,22 @@
 
 #include "cif++/category.hpp"
 #include "cif++/condition.hpp"
+#include "cif++/validate.hpp"
 
 namespace cif
 {
 
-iset get_category_fields(const category &cat)
+iset get_category_items(const category &cat)
 {
-	return cat.key_fields();
+	return cat.key_items();
 }
 
-uint16_t get_column_ix(const category &cat, std::string_view col)
+uint16_t get_item_ix(const category &cat, std::string_view col)
 {
-	return cat.get_column_ix(col);
+	return cat.get_item_ix(col);
 }
 
-bool is_column_type_uchar(const category &cat, std::string_view col)
+bool is_item_type_uchar(const category &cat, std::string_view col)
 {
 	bool result = false;
 
@@ -63,14 +64,28 @@ namespace detail
 
 	condition_impl *key_equals_condition_impl::prepare(const category &c)
 	{
-		m_item_ix = c.get_column_ix(m_item_tag);
-		m_icase = is_column_type_uchar(c, m_item_tag);
+		m_item_ix = c.get_item_ix(m_item_name);
+		m_icase = is_item_type_uchar(c, m_item_name);
 
 		if (c.get_cat_validator() != nullptr and
-			c.key_field_indices().contains(m_item_ix) and
-			c.key_field_indices().size() == 1)
+			c.key_item_indices().contains(m_item_ix) and
+			c.key_item_indices().size() == 1)
 		{
-			m_single_hit = c[{ { m_item_tag, m_value } }];
+			m_single_hit = c[{ { m_item_name, m_value } }];
+		}
+
+		return this;
+	}
+
+	condition_impl *key_equals_number_condition_impl::prepare(const category &c)
+	{
+		m_item_ix = c.get_item_ix(m_item_name);
+
+		if (c.get_cat_validator() != nullptr and
+			c.key_item_indices().contains(m_item_ix) and
+			c.key_item_indices().size() == 1)
+		{
+			m_single_hit = c[{ { m_item_name, m_value } }];
 		}
 
 		return this;
@@ -101,27 +116,33 @@ namespace detail
 		auto first = subs.front();
 		auto &fc = first->m_sub;
 
-		for (auto c : fc)
+		for (size_t fc_i = 0; fc_i < fc.size();)
 		{
-			if (not found_in_range(c, subs.begin() + 1, subs.end()))
+			auto c = fc[fc_i];
+			if (not found_in_range(c, subs.begin() + 1, subs.end())) {
+				++fc_i;
 				continue;
+			}
 
 			if (and_result == nullptr)
 				and_result = new and_condition_impl();
 
 			and_result->m_sub.push_back(c);
-			fc.erase(remove(fc.begin(), fc.end(), c), fc.end());
+			fc.erase(fc.begin() + fc_i);
 
 			for (auto sub : subs)
 			{
 				auto &ssub = sub->m_sub;
 
-				for (auto sc : ssub)
+				for (size_t ssub_i = 0; ssub_i < ssub.size();)
 				{
-					if (not sc->equals(c))
+					auto sc = ssub[ssub_i];
+					if (not sc->equals(c)) {
+						++ssub_i;
 						continue;
+					}
 					
-					ssub.erase(remove(ssub.begin(), ssub.end(), sc), ssub.end());
+					ssub.erase(ssub.begin() + ssub_i);
 					delete sc;
 					break;
 				}

src/datablock.cpp

@@ -25,6 +25,7 @@
  */
 
 #include "cif++/datablock.hpp"
+#include "cif++/validate.hpp"
 
 namespace cif
 {
@@ -38,19 +39,10 @@ datablock::datablock(const datablock &db)
 		cat.update_links(*this);
 }
 
-datablock &datablock::operator=(const datablock &db)
+void datablock::load_dictionary()
 {
-	if (this != &db)
-	{
-		std::list<category>::operator=(db);
-		m_name = db.m_name;
-		m_validator = db.m_validator;
-
-		for (auto &cat : *this)
-			cat.update_links(*this);
-	}
-
-	return *this;
+	if (auto *audit_conform = get("audit_conform"); audit_conform and not audit_conform->empty())
+		set_validator(&validator_factory::instance().get(*audit_conform));
 }
 
 void datablock::set_validator(const validator *v)
@@ -64,6 +56,7 @@ void datablock::set_validator(const validator *v)
 	}
 	catch (const std::exception &)
 	{
+		m_validator = nullptr;
 		throw_with_nested(std::runtime_error("Error while setting validator in datablock " + m_name));
 	}
 }
@@ -76,7 +69,7 @@ const validator *datablock::get_validator() const
 bool datablock::is_valid() const
 {
 	if (m_validator == nullptr)
-		throw std::runtime_error("Validator not specified");
+		throw std::runtime_error("Validator not specified for datablock data_" + name());
 
 	bool result = true;
 	for (auto &cat : *this)
@@ -85,13 +78,46 @@ bool datablock::is_valid() const
 	return result;
 }
 
+bool datablock::is_valid()
+{
+	if (m_validator == nullptr)
+		throw std::runtime_error("Validator not specified for datablock data_" + name());
+
+	bool result = true;
+	for (auto &cat : *this)
+		result = cat.is_valid() and result;
+
+	// Add or remove the audit_conform block here.
+	if (result)
+	{
+		// If the dictionary declares an audit_conform category, put it in,
+		// but only if it does not exist already!
+
+		if (auto audit_conform = get("audit_conform");
+			audit_conform != nullptr and m_validator->get_validator_for_category("audit_conform") != nullptr)
+		{
+			audit_conform->clear();
+			m_validator->fill_audit_conform(*audit_conform);
+		}
+	}
+	else
+		erase(std::find_if(begin(), end(), [](category &cat)
+				  { return cat.name() == "audit_conform"; }),
+			end());
+
+	return result;
+}
+
 bool datablock::validate_links() const
 {
 	bool result = true;
 
+	for (auto &cat : *this)
+		const_cast<category &>(cat).update_links(*this);
+
 	for (auto &cat : *this)
 		result = cat.validate_links() and result;
-	
+
 	return result;
 }
 
@@ -143,13 +169,6 @@ std::tuple<datablock::iterator, bool> datablock::emplace(std::string_view name)
 		if (iequals(name, i->name()))
 		{
 			is_new = false;
-
-			if (i != begin())
-			{
-				auto n = std::next(i);
-				splice(begin(), *this, i, n);
-			}
-
 			break;
 		}
 
@@ -158,30 +177,37 @@ std::tuple<datablock::iterator, bool> datablock::emplace(std::string_view name)
 
 	if (is_new)
 	{
-		auto &c = emplace_front(name);
-		c.set_validator(m_validator, *this);
+		i = insert(end(), { name });
+		i->set_validator(m_validator, *this);
 	}
 
-	return std::make_tuple(begin(), is_new);
+	assert(i != end());
+
+	// links may have changed...
+	for (auto &cat : *this)
+		cat.update_links(*this);
+
+	return std::make_tuple(i, is_new);
 }
 
-std::vector<std::string> datablock::get_tag_order() const
+std::vector<std::string> datablock::get_item_order() const
 {
 	std::vector<std::string> result;
 
 	// for entry and audit_conform on top
-
-	auto ci = find_if(begin(), end(), [](const category &cat) { return cat.name() == "entry"; });
+	auto ci = find_if(begin(), end(), [](const category &cat)
+		{ return cat.name() == "entry"; });
 	if (ci != end())
 	{
-		auto cto = ci->get_tag_order();
+		auto cto = ci->get_item_order();
 		result.insert(result.end(), cto.begin(), cto.end());
 	}
 
-	ci = find_if(begin(), end(), [](const category &cat) { return cat.name() == "audit_conform"; });
+	ci = find_if(begin(), end(), [](const category &cat)
+		{ return cat.name() == "audit_conform"; });
 	if (ci != end())
 	{
-		auto cto = ci->get_tag_order();
+		auto cto = ci->get_item_order();
 		result.insert(result.end(), cto.begin(), cto.end());
 	}
 
@@ -189,62 +215,131 @@ std::vector<std::string> datablock::get_tag_order() const
 	{
 		if (cat.name() == "entry" or cat.name() == "audit_conform")
 			continue;
-		auto cto = cat.get_tag_order();
+		auto cto = cat.get_item_order();
 		result.insert(result.end(), cto.begin(), cto.end());
 	}
 
 	return result;
 }
 
+namespace
+{
+	using elem_t = std::tuple<std::string, int, bool>;
+	using cat_order_t = std::vector<elem_t>;
+	using iter_t = cat_order_t::iterator;
+
+	inline int get_count(iter_t i)
+	{
+		return std::get<1>(*i);
+	}
+
+	inline bool is_on_stack(iter_t i)
+	{
+		return std::get<2>(*i);
+	}
+
+	void calculate_cat_order(cat_order_t &cat_order, iter_t i, const validator &validator)
+	{
+		if (i == cat_order.end() or get_count(i) >= 0)
+			return;
+
+		auto &&[cat, count, on_stack] = *i;
+
+		on_stack = true;
+
+		int parent_count = 0;
+
+		for (auto link : validator.get_links_for_child(cat))
+		{
+			auto ei = std::find_if(cat_order.begin(), cat_order.end(), [parent = link->m_parent_category](elem_t &a)
+				{ return std::get<0>(a) == parent; });
+
+			if (ei == cat_order.end())
+				continue;
+
+			if (not is_on_stack(ei))
+				calculate_cat_order(cat_order, ei, validator);
+
+			parent_count += get_count(ei);
+		}
+
+		count = parent_count + 1;
+	}
+} // namespace
+
 void datablock::write(std::ostream &os) const
 {
 	os << "data_" << m_name << '\n'
 	   << "# \n";
 
-	// mmcif support, sort of. First write the 'entry' Category
-	// and if it exists, _AND_ we have a Validator, write out the
-	// audit_conform record.
-
-	for (auto &cat : *this)
+	if (m_validator and size() > 0)
 	{
-		if (cat.name() != "entry")
-			continue;
+		// base order on parent child relationships, parents first
 
-		cat.write(os);
+		cat_order_t cat_order;
 
-		break;
+		for (auto &cat : *this)
+		{
+			if (cat.name() == "entry" or cat.name() == "audit_conform")
+				continue;
+			cat_order.emplace_back(cat.name(), -1, false);
+		}
+
+		for (auto i = cat_order.begin(); i != cat_order.end(); ++i)
+			calculate_cat_order(cat_order, i, *m_validator);
+
+		std::sort(cat_order.begin(), cat_order.end(), [](const elem_t &a, const elem_t &b)
+			{
+			const auto &[cat_a, count_a, on_stack_a] = a;
+			const auto &[cat_b, count_b, on_stack_b] = b;
+
+			int d = std::get<1>(a) - std::get<1>(b);
+			if (d == 0)
+				d = cat_b.compare(cat_a);
+
+			return d < 0; });
+
+		if (auto entry = get("entry"); entry != nullptr)
+			entry->write(os);
+
+		if (auto audit_conform = get("audit_conform"); audit_conform != nullptr)
+			audit_conform->write(os);
+
+		for (auto &&[cat, count, on_stack] : cat_order)
+			get(cat)->write(os);
 	}
-
-	// If the dictionary declares an audit_conform category, put it in,
-	// but only if it does not exist already!
-	if (get("audit_conform"))
-		get("audit_conform")->write(os);
-	else if (m_validator != nullptr and m_validator->get_validator_for_category("audit_conform") != nullptr)
+	else
 	{
-		category auditConform("audit_conform");
-		auditConform.emplace({
-			{"dict_name", m_validator->name()},
-			{"dict_version", m_validator->version()}});
-		auditConform.write(os);
-	}
+		// mmcif support, sort of. First write the 'entry' Category
+		// and if it exists, _AND_ we have a Validator, write out the
+		// audit_conform record.
 
-	for (auto &cat : *this)
-	{
-		if (cat.name() != "entry" and cat.name() != "audit_conform")
-			cat.write(os);
+		if (auto entry = get("entry"); entry != nullptr)
+			entry->write(os);
+
+		// If the dictionary declares an audit_conform category, put it in,
+		// but only if it does not exist already!
+		if (auto audit_conform = get("audit_conform"); audit_conform != nullptr)
+			audit_conform->write(os);
+
+		for (auto &cat : *this)
+		{
+			if (cat.name() != "entry" and cat.name() != "audit_conform")
+				cat.write(os);
+		}
 	}
 }
 
-void datablock::write(std::ostream &os, const std::vector<std::string> &tag_order)
+void datablock::write(std::ostream &os, const std::vector<std::string> &item_name_order)
 {
 	os << "data_" << m_name << '\n'
 	   << "# \n";
 
-	std::vector<std::string> cat_order;
-	for (auto &o : tag_order)
+	std::vector<std::string> cat_order{ "entry", "audit_conform" };
+	for (auto &o : item_name_order)
 	{
 		std::string cat_name, item_name;
-		std::tie(cat_name, item_name) = split_tag_name(o);
+		std::tie(cat_name, item_name) = split_item_name(o);
 		if (find_if(cat_order.rbegin(), cat_order.rend(), [cat_name](const std::string &s) -> bool
 				{ return iequals(cat_name, s); }) == cat_order.rend())
 			cat_order.push_back(cat_name);
@@ -257,10 +352,10 @@ void datablock::write(std::ostream &os, const std::vector<std::string> &tag_orde
 			continue;
 
 		std::vector<std::string> items;
-		for (auto &o : tag_order)
+		for (auto &o : item_name_order)
 		{
 			std::string cat_name, item_name;
-			std::tie(cat_name, item_name) = split_tag_name(o);
+			std::tie(cat_name, item_name) = split_item_name(o);
 
 			if (cat_name == c)
 				items.push_back(item_name);
@@ -282,6 +377,10 @@ void datablock::write(std::ostream &os, const std::vector<std::string> &tag_orde
 
 bool datablock::operator==(const datablock &rhs) const
 {
+	// shortcut
+	if (this == &rhs)
+		return true;
+
 	auto &dbA = *this;
 	auto &dbB = rhs;
 
@@ -337,7 +436,7 @@ bool datablock::operator==(const datablock &rhs) const
 			++catA_i;
 		else
 		{
-			if (not (*dbA.get(*catA_i) == *dbB.get(*catB_i)))
+			if (not(*dbA.get(*catA_i) == *dbB.get(*catB_i)))
 				return false;
 			++catA_i;
 			++catB_i;
@@ -347,4 +446,4 @@ bool datablock::operator==(const datablock &rhs) const
 	return true;
 }
 
-} // namespace cif::cif
+} // namespace cif

src/dictionary_parser.cpp

@@ -50,7 +50,7 @@ class dictionary_parser : public parser
 
 		try
 		{
-			while (m_lookahead != CIFToken::Eof)
+			while (m_lookahead != CIFToken::END_OF_FILE)
 			{
 				switch (m_lookahead)
 				{
@@ -87,7 +87,7 @@ class dictionary_parser : public parser
 				error("Undefined category '" + iv.first);
 
 			for (auto &v : iv.second)
-				const_cast<category_validator *>(cv)->addItemValidator(std::move(v));
+				const_cast<category_validator *>(cv)->add_item_validator(std::move(v));
 		}
 
 		// check all item validators for having a typeValidator
@@ -96,14 +96,10 @@ class dictionary_parser : public parser
 			link_items();
 
 		// store meta information
-		datablock::iterator info;
-		bool is_new;
-		std::tie(info, is_new) = m_datablock->emplace("dictionary");
-		if (not is_new and not info->empty())
+		if (auto dictionary = m_datablock->get("dictionary"); dictionary != nullptr and not dictionary->empty())
 		{
-			auto r = info->front();
-			m_validator.set_name(r["title"].as<std::string>());
-			m_validator.set_version(r["version"].as<std::string>());
+			const auto &[name, version] = dictionary->front().get<std::string,std::optional<std::string>>("title", "version");
+			m_validator.append_audit_conform(name, version);
 		}
 
 		m_datablock = savedDatablock;
@@ -128,7 +124,7 @@ class dictionary_parser : public parser
 		datablock::iterator cat = dict.end();
 
 		match(CIFToken::SAVE_NAME);
-		while (m_lookahead == CIFToken::LOOP or m_lookahead == CIFToken::Tag)
+		while (m_lookahead == CIFToken::LOOP or m_lookahead == CIFToken::ITEM_NAME)
 		{
 			if (m_lookahead == CIFToken::LOOP)
 			{
@@ -136,30 +132,30 @@ class dictionary_parser : public parser
 
 				match(CIFToken::LOOP);
 
-				std::vector<std::string> tags;
-				while (m_lookahead == CIFToken::Tag)
+				std::vector<std::string> item_names;
+				while (m_lookahead == CIFToken::ITEM_NAME)
 				{
 					std::string catName, item_name;
-					std::tie(catName, item_name) = split_tag_name(m_token_value);
+					std::tie(catName, item_name) = split_item_name(m_token_value);
 
 					if (cat == dict.end())
 						std::tie(cat, std::ignore) = dict.emplace(catName);
 					else if (not iequals(cat->name(), catName))
 						error("inconsistent categories in loop_");
 
-					tags.push_back(item_name);
-					match(CIFToken::Tag);
+					item_names.push_back(item_name);
+					match(CIFToken::ITEM_NAME);
 				}
 
-				while (m_lookahead == CIFToken::Value)
+				while (m_lookahead == CIFToken::VALUE)
 				{
 					cat->emplace({});
 					auto row = cat->back();
 
-					for (auto tag : tags)
+					for (auto item_name : item_names)
 					{
-						row[tag] = m_token_value;
-						match(CIFToken::Value);
+						row[item_name] = m_token_value;
+						match(CIFToken::VALUE);
 					}
 				}
 
@@ -168,18 +164,18 @@ class dictionary_parser : public parser
 			else
 			{
 				std::string catName, item_name;
-				std::tie(catName, item_name) = split_tag_name(m_token_value);
+				std::tie(catName, item_name) = split_item_name(m_token_value);
 
 				if (cat == dict.end() or not iequals(cat->name(), catName))
 					std::tie(cat, std::ignore) = dict.emplace(catName);
 
-				match(CIFToken::Tag);
+				match(CIFToken::ITEM_NAME);
 
 				if (cat->empty())
 					cat->emplace({});
 				cat->back()[item_name] = m_token_value;
 
-				match(CIFToken::Value);
+				match(CIFToken::VALUE);
 			}
 		}
 
@@ -191,7 +187,7 @@ class dictionary_parser : public parser
 
 			std::vector<std::string> keys;
 			for (auto k : dict["category_key"])
-				keys.push_back(std::get<1>(split_tag_name(k["name"].as<std::string>())));
+				keys.push_back(std::get<1>(split_item_name(k["name"].as<std::string>())));
 
 			iset groups;
 			for (auto g : dict["category_group"])
@@ -224,20 +220,27 @@ class dictionary_parser : public parser
 			// 	}
 			// }
 
+			std::vector<item_alias> aliases;
+			for (const auto &[alias_name, dictionary, version] :
+				dict["item_aliases"].rows<std::string,std::string,std::string>("alias_name", "dictionary", "version"))
+			{
+				aliases.emplace_back(alias_name, dictionary, version);
+			}
+
 			// collect the dict from our dataBlock and construct validators
 			for (auto i : dict["item"])
 			{
-				std::string tagName, category, mandatory;
-				cif::tie(tagName, category, mandatory) = i.get("name", "category_id", "mandatory_code");
+				std::string item, category, mandatory;
+				cif::tie(item, category, mandatory) = i.get("name", "category_id", "mandatory_code");
 
 				std::string cat_name, item_name;
-				std::tie(cat_name, item_name) = split_tag_name(tagName);
+				std::tie(cat_name, item_name) = split_item_name(item);
 
 				if (cat_name.empty() or item_name.empty())
-					error("Invalid tag name in _item.name " + tagName);
+					error("Invalid item name in _item.name " + item);
 
 				if (not iequals(category, cat_name) and not(category.empty() or category == "?"))
-					error("specified category id does match the implicit category name for tag '" + tagName + '\'');
+					error("specified category id does match the implicit category name for item '" + item + '\'');
 				else
 					category = cat_name;
 
@@ -245,7 +248,7 @@ class dictionary_parser : public parser
 
 				auto vi = find(ivs.begin(), ivs.end(), item_validator{ item_name });
 				if (vi == ivs.end())
-					ivs.push_back(item_validator{ item_name, iequals(mandatory, "yes"), tv, ess, defaultValue /*, defaultIsNull*/ });
+					ivs.push_back(item_validator{ item_name, iequals(mandatory, "yes"), tv, ess, defaultValue, cat_name, std::move(aliases) });
 				else
 				{
 					// need to update the itemValidator?
@@ -253,22 +256,22 @@ class dictionary_parser : public parser
 					{
 						if (VERBOSE > 2)
 						{
-							std::cerr << "inconsistent mandatory value for " << tagName << " in dictionary\n";
+							std::cerr << "inconsistent mandatory value for " << item << " in dictionary\n";
 
-							if (iequals(tagName, saveFrameName))
+							if (iequals(item, saveFrameName))
 								std::cerr << "choosing " << mandatory << '\n';
 							else
 								std::cerr << "choosing " << (vi->m_mandatory ? "Y" : "N") << '\n';
 						}
 
-						if (iequals(tagName, saveFrameName))
+						if (iequals(item, saveFrameName))
 							vi->m_mandatory = (iequals(mandatory, "yes"));
 					}
 
 					if (vi->m_type != nullptr and tv != nullptr and vi->m_type != tv)
 					{
 						if (VERBOSE > 1)
-							std::cerr << "inconsistent type for " << tagName << " in dictionary\n";
+							std::cerr << "inconsistent type for " << item << " in dictionary\n";
 					}
 
 					//				vi->mMandatory = (iequals(mandatory, "yes"));
@@ -301,17 +304,17 @@ class dictionary_parser : public parser
 
 		using key_type = std::tuple<std::string, std::string, int>;
 
-		std::map<key_type, size_t> linkIndex;
+		std::map<key_type, std::size_t> linkIndex;
 
 		// Each link group consists of a set of keys
 		std::vector<std::tuple<std::vector<std::string>, std::vector<std::string>>> linkKeys;
 
-		auto addLink = [&](size_t ix, const std::string &pk, const std::string &ck)
+		auto addLink = [&](std::size_t ix, const std::string &pk, const std::string &ck)
 		{
 			auto &&[pkeys, ckeys] = linkKeys.at(ix);
 
 			bool found = false;
-			for (size_t i = 0; i < pkeys.size(); ++i)
+			for (std::size_t i = 0; i < pkeys.size(); ++i)
 			{
 				if (pkeys[i] == pk and ckeys[i] == ck)
 				{
@@ -343,15 +346,15 @@ class dictionary_parser : public parser
 			if (piv == nullptr)
 				error("in pdbx_item_linked_group_list, item '" + parent + "' is not specified");
 
-			key_type key{ piv->m_category->m_name, civ->m_category->m_name, link_group_id };
+			key_type key{ piv->m_category, civ->m_category, link_group_id };
 			if (not linkIndex.count(key))
 			{
 				linkIndex[key] = linkKeys.size();
 				linkKeys.push_back({});
 			}
 
-			size_t ix = linkIndex.at(key);
-			addLink(ix, piv->m_tag, civ->m_tag);
+			std::size_t ix = linkIndex.at(key);
+			addLink(ix, piv->m_item_name, civ->m_item_name);
 		}
 
 		// Only process inline linked items if the linked group list is absent
@@ -371,15 +374,15 @@ class dictionary_parser : public parser
 				if (piv == nullptr)
 					error("in pdbx_item_linked_group_list, item '" + parent + "' is not specified");
 
-				key_type key{ piv->m_category->m_name, civ->m_category->m_name, 0 };
+				key_type key{ piv->m_category, civ->m_category, 0 };
 				if (not linkIndex.count(key))
 				{
 					linkIndex[key] = linkKeys.size();
 					linkKeys.push_back({});
 				}
 
-				size_t ix = linkIndex.at(key);
-				addLink(ix, piv->m_tag, civ->m_tag);
+				std::size_t ix = linkIndex.at(key);
+				addLink(ix, piv->m_item_name, civ->m_item_name);
 			}
 		}
 
@@ -410,7 +413,7 @@ class dictionary_parser : public parser
 			for (auto &iv : cv.m_item_validators)
 			{
 				if (iv.m_type == nullptr and cif::VERBOSE >= 0)
-					std::cerr << "Missing item_type for " << iv.m_tag << '\n';
+					std::cerr << "Missing item_type for " << iv.m_item_name << '\n';
 			}
 		}
 	}
@@ -470,18 +473,7 @@ class dictionary_parser : public parser
 
 // --------------------------------------------------------------------
 
-validator parse_dictionary(std::string_view name, std::istream &is)
-{
-	validator result(name);
-
-	file f;
-	dictionary_parser p(result, is, f);
-	p.load_dictionary();
-
-	return result;
-}
-
-void extend_dictionary(validator &v, std::istream &is)
+void parse_dictionary(validator &v, std::istream &is)
 {
 	file f;
 	dictionary_parser p(v, is, f);

src/file.cpp

@@ -30,19 +30,8 @@
 namespace cif
 {
 
-// --------------------------------------------------------------------
-void file::set_validator(const validator *v)
-{
-	m_validator = v;
-	for (auto &db : *this)
-		db.set_validator(v);
-}
-
 bool file::is_valid() const
 {
-	if (m_validator == nullptr)
-		std::runtime_error("No validator loaded explicitly, cannot continue");
-
 	bool result = true;
 	for (auto &d : *this)
 		result = d.is_valid() and result;
@@ -55,14 +44,6 @@ bool file::is_valid() const
 
 bool file::is_valid()
 {
-	if (m_validator == nullptr)
-	{
-		if (VERBOSE > 0)
-			std::cerr << "No dictionary loaded explicitly, loading default\n";
-
-		load_dictionary();
-	}
-
 	bool result = not empty();
 
 	for (auto &d : *this)
@@ -76,56 +57,18 @@ bool file::is_valid()
 
 bool file::validate_links() const
 {
-	if (m_validator == nullptr)
-		std::runtime_error("No validator loaded explicitly, cannot continue");
-	
 	bool result = true;
 
 	for (auto &db : *this)
 		result = db.validate_links() and result;
-	
+
 	return result;
 }
 
-void file::load_dictionary()
-{
-	if (not empty())
-	{
-		auto *audit_conform = front().get("audit_conform");
-		if (audit_conform and not audit_conform->empty())
-		{
-			std::string name = audit_conform->front().get<std::string>("dict_name");
-
-			if (name == "mmcif_pdbx_v50")
-				name = "mmcif_pdbx.dic";	// we had a bug here in libcifpp... 
-
-			if (not name.empty())
-			{
-				try
-				{
-					load_dictionary(name);
-				}
-				catch (const std::exception &ex)
-				{
-					if (VERBOSE)
-						std::cerr << "Failed to load dictionary " << std::quoted(name) << ": " << ex.what() << '\n';
-				}
-			}
-		}
-	}
-
-	// if (not m_validator)
-	// 	load_dictionary("mmcif_pdbx.dic");	// TODO: maybe incorrect? Perhaps improve?
-}
-
-void file::load_dictionary(std::string_view name)
-{
-	set_validator(&validator_factory::instance()[name]);
-}
-
 bool file::contains(std::string_view name) const
 {
-	return std::find_if(begin(), end(), [name](const datablock &db) { return iequals(db.name(), name); }) != end();
+	return std::find_if(begin(), end(), [name](const datablock &db)
+			   { return iequals(db.name(), name); }) != end();
 }
 
 datablock &file::operator[](std::string_view name)
@@ -158,13 +101,6 @@ std::tuple<file::iterator, bool> file::emplace(std::string_view name)
 		if (iequals(name, i->name()))
 		{
 			is_new = false;
-
-			if (i != begin())
-			{
-				auto n = std::next(i);
-				splice(begin(), *this, i, n);
-			}
-
 			break;
 		}
 
@@ -172,12 +108,10 @@ std::tuple<file::iterator, bool> file::emplace(std::string_view name)
 	}
 
 	if (is_new)
-	{
-		auto &db = emplace_front(name);
-		db.set_validator(m_validator);
-	}
+		i = insert(end(), { name });
 
-	return std::make_tuple(begin(), is_new);
+	assert(i != end());
+	return std::make_tuple(i, is_new);
 }
 
 void file::load(const std::filesystem::path &p)
@@ -196,18 +130,34 @@ void file::load(const std::filesystem::path &p)
 	}
 }
 
-void file::load(std::istream &is)
+void file::load(const std::filesystem::path &p, const validator &v)
 {
-	auto saved = m_validator;
-	set_validator(nullptr);
+	gzio::ifstream in(p);
+	if (not in.is_open())
+		throw std::runtime_error("Could not open file '" + p.string() + '\'');
 
+	try
+	{
+		load(in, v);
+	}
+	catch (const std::exception &)
+	{
+		throw_with_nested(std::runtime_error("Error reading file '" + p.string() + '\''));
+	}
+}
+
+void file::load(std::istream &is, const validator &v)
+{
 	parser p(is, *this);
 	p.parse_file();
+	for (auto &db : *this)
+		db.set_validator(&v);
+}
 
-	if (saved != nullptr)
-		set_validator(saved);
-	else
-		load_dictionary();
+void file::load(std::istream &is)
+{
+	parser p(is, *this);
+	p.parse_file();
 }
 
 void file::save(const std::filesystem::path &p) const
@@ -225,4 +175,4 @@ void file::save(std::ostream &os) const
 		db.write(os);
 }
 
-} // namespace cif
+} // namespace cif

src/item.cpp

@@ -35,7 +35,7 @@ const item_handle item_handle::s_null_item;
 row_handle s_null_row_handle;
 
 item_handle::item_handle()
-	: m_column(std::numeric_limits<uint16_t>::max())
+	: m_item_ix(std::numeric_limits<uint16_t>::max())
 	, m_row_handle(s_null_row_handle)
 {
 }
@@ -44,7 +44,7 @@ std::string_view item_handle::text() const
 {
 	if (not m_row_handle.empty())
 	{
-		auto iv = m_row_handle.m_row->get(m_column);
+		auto iv = m_row_handle.m_row->get(m_item_ix);
 		if (iv != nullptr)
 			return iv->text();
 	}
@@ -52,17 +52,17 @@ std::string_view item_handle::text() const
 	return {};
 }
 
-void item_handle::assign_value(const item &v)
+void item_handle::assign_value(std::string_view value)
 {
 	assert(not m_row_handle.empty());
-	m_row_handle.assign(m_column, v.value(), true);
+	m_row_handle.assign(m_item_ix, value, true);
 }
 
 void item_handle::swap(item_handle &b)
 {
-	assert(m_column == b.m_column);
+	assert(m_item_ix == b.m_item_ix);
 	// assert(&m_row_handle.m_category == &b.m_row_handle.m_category);
-	m_row_handle.swap(m_column, b.m_row_handle);
+	m_row_handle.swap(m_item_ix, b.m_row_handle);
 }
 
 }

src/parser.cpp

@@ -269,7 +269,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 {
 	const auto kEOF = std::char_traits<char>::eof();
 
-	CIFToken result = CIFToken::Unknown;
+	CIFToken result = CIFToken::UNKNOWN;
 	int quoteChar = 0;
 	State state = State::Start;
 	m_bol = false;
@@ -279,7 +279,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 
 	reserved_words_automaton dag;
 
-	while (result == CIFToken::Unknown)
+	while (result == CIFToken::UNKNOWN)
 	{
 		auto ch = get_next_char();
 
@@ -287,7 +287,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 		{
 			case State::Start:
 				if (ch == kEOF)
-					result = CIFToken::Eof;
+					result = CIFToken::END_OF_FILE;
 				else if (ch == '\n')
 				{
 					m_bol = true;
@@ -298,9 +298,9 @@ sac_parser::CIFToken sac_parser::get_next_token()
 				else if (ch == '#')
 					state = State::Comment;
 				else if (ch == '_')
-					state = State::Tag;
+					state = State::ItemName;
 				else if (ch == ';' and m_bol)
-					state = State::TextField;
+					state = State::TextItem;
 				else if (ch == '?')
 					state = State::QuestionMark;
 				else if (ch == '\'' or ch == '"')
@@ -316,7 +316,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 
 			case State::White:
 				if (ch == kEOF)
-					result = CIFToken::Eof;
+					result = CIFToken::END_OF_FILE;
 				else if (not is_space(ch))
 				{
 					state = State::Start;
@@ -335,7 +335,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 					m_token_buffer.clear();
 				}
 				else if (ch == kEOF)
-					result = CIFToken::Eof;
+					result = CIFToken::END_OF_FILE;
 				else if (not is_any_print(ch))
 					error("invalid character in comment");
 				break;
@@ -344,29 +344,29 @@ sac_parser::CIFToken sac_parser::get_next_token()
 				if (not is_non_blank(ch))
 				{
 					retract();
-					result = CIFToken::Value;
+					result = CIFToken::VALUE;
 				}
 				else
 					state = State::Value;
 				break;
 
-			case State::TextField:
+			case State::TextItem:
 				if (ch == '\n')
-					state = State::TextFieldNL;
+					state = State::TextItemNL;
 				else if (ch == kEOF)
 					error("unterminated textfield");
 				else if (not is_any_print(ch) and cif::VERBOSE > 2)
 					warning("invalid character in text field '" + std::string({static_cast<char>(ch)}) + "' (" + std::to_string((int)ch) + ")");
 				break;
 
-			case State::TextFieldNL:
+			case State::TextItemNL:
 				if (is_text_lead(ch) or ch == ' ' or ch == '\t')
-					state = State::TextField;
+					state = State::TextItem;
 				else if (ch == ';')
 				{
 					assert(m_token_buffer.size() >= 2);
 					m_token_value = std::string_view(m_token_buffer.data() + 1, m_token_buffer.size() - 3);
-					result = CIFToken::Value;
+					result = CIFToken::VALUE;
 				}
 				else if (ch == kEOF)
 					error("unterminated textfield");
@@ -387,7 +387,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 				if (is_white(ch))
 				{
 					retract();
-					result = CIFToken::Value;
+					result = CIFToken::VALUE;
 					if (m_token_buffer.size() < 2)
 						error("Invalid quoted string token");
 
@@ -403,11 +403,11 @@ sac_parser::CIFToken sac_parser::get_next_token()
 					error("invalid character in quoted string");
 				break;
 
-			case State::Tag:
+			case State::ItemName:
 				if (not is_non_blank(ch))
 				{
 					retract();
-					result = CIFToken::Tag;
+					result = CIFToken::ITEM_NAME;
 					m_token_value = std::string_view(m_token_buffer.data(), m_token_buffer.size());
 				}
 				break;
@@ -422,7 +422,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 						if (not is_non_blank(ch))
 						{
 							retract();
-							result = CIFToken::Value;
+							result = CIFToken::VALUE;
 							m_token_value = std::string_view(m_token_buffer.data(), m_token_buffer.size());
 						}
 						else
@@ -467,7 +467,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 				if (not is_non_blank(ch))
 				{
 					retract();
-					result = CIFToken::Value;
+					result = CIFToken::VALUE;
 					m_token_value = std::string_view(m_token_buffer.data(), m_token_buffer.size());
 					break;
 				}
@@ -483,7 +483,7 @@ sac_parser::CIFToken sac_parser::get_next_token()
 	if (VERBOSE >= 5)
 	{
 		std::cerr << get_token_name(result);
-		if (result != CIFToken::Eof)
+		if (result != CIFToken::END_OF_FILE)
 			std::cerr << " " << std::quoted(m_token_value);
 		std::cerr << '\n';
 	}
@@ -710,7 +710,7 @@ bool sac_parser::parse_single_datablock(const std::string &datablock, const data
 
 void sac_parser::parse_file()
 {
-	while (m_lookahead != CIFToken::Eof)
+	while (m_lookahead != CIFToken::END_OF_FILE)
 	{
 		switch (m_lookahead)
 		{
@@ -735,10 +735,10 @@ void sac_parser::parse_file()
 void sac_parser::parse_global()
 {
 	match(CIFToken::GLOBAL);
-	while (m_lookahead == CIFToken::Tag)
+	while (m_lookahead == CIFToken::ITEM_NAME)
 	{
-		match(CIFToken::Tag);
-		match(CIFToken::Value);
+		match(CIFToken::ITEM_NAME);
+		match(CIFToken::VALUE);
 	}
 }
 
@@ -747,7 +747,7 @@ void sac_parser::parse_datablock()
 	static const std::string kUnitializedCategory("<invalid>");
 	std::string cat = kUnitializedCategory;	// intial value acts as a guard for empty category names
 
-	while (m_lookahead == CIFToken::LOOP or m_lookahead == CIFToken::Tag or m_lookahead == CIFToken::SAVE_NAME)
+	while (m_lookahead == CIFToken::LOOP or m_lookahead == CIFToken::ITEM_NAME or m_lookahead == CIFToken::SAVE_NAME)
 	{
 		switch (m_lookahead)
 		{
@@ -757,12 +757,12 @@ void sac_parser::parse_datablock()
 
 				match(CIFToken::LOOP);
 
-				std::vector<std::string> tags;
+				std::vector<std::string> item_names;
 
-				while (m_lookahead == CIFToken::Tag)
+				while (m_lookahead == CIFToken::ITEM_NAME)
 				{
 					std::string catName, itemName;
-					std::tie(catName, itemName) = split_tag_name(m_token_value);
+					std::tie(catName, itemName) = split_item_name(m_token_value);
 
 					if (cat == kUnitializedCategory)
 					{
@@ -772,19 +772,19 @@ void sac_parser::parse_datablock()
 					else if (not iequals(cat, catName))
 						error("inconsistent categories in loop_");
 
-					tags.push_back(itemName);
+					item_names.push_back(itemName);
 
-					match(CIFToken::Tag);
+					match(CIFToken::ITEM_NAME);
 				}
 
-				while (m_lookahead == CIFToken::Value)
+				while (m_lookahead == CIFToken::VALUE)
 				{
 					produce_row();
 
-					for (auto tag : tags)
+					for (auto item_name : item_names)
 					{
-						produce_item(cat, tag, m_token_value);
-						match(CIFToken::Value);
+						produce_item(cat, item_name, m_token_value);
+						match(CIFToken::VALUE);
 					}
 				}
 
@@ -792,10 +792,10 @@ void sac_parser::parse_datablock()
 				break;
 			}
 
-			case CIFToken::Tag:
+			case CIFToken::ITEM_NAME:
 			{
 				std::string catName, itemName;
-				std::tie(catName, itemName) = split_tag_name(m_token_value);
+				std::tie(catName, itemName) = split_item_name(m_token_value);
 
 				if (not iequals(cat, catName))
 				{
@@ -804,11 +804,11 @@ void sac_parser::parse_datablock()
 					produce_row();
 				}
 
-				match(CIFToken::Tag);
+				match(CIFToken::ITEM_NAME);
 
 				produce_item(cat, itemName, m_token_value);
 
-				match(CIFToken::Value);
+				match(CIFToken::VALUE);
 				break;
 			}
 
@@ -837,6 +837,9 @@ void parser::produce_datablock(std::string_view name)
 
 	const auto &[iter, ignore] = m_file.emplace(name);
 	m_datablock = &(*iter);
+
+	if (m_validator)
+		m_datablock->set_validator(m_validator);
 }
 
 void parser::produce_category(std::string_view name)

src/pdb/cif2pdb.cpp

@@ -182,7 +182,7 @@ std::vector<std::string> MapAsymIDs2ChainIDs(const std::vector<std::string> &asy
 }
 
 // support for wrapping text using a 'continuation marker'
-size_t WriteContinuedLine(std::ostream &pdbFile, std::string header, int &count, int cLen, std::string text, std::string::size_type lStart = 0)
+std::size_t WriteContinuedLine(std::ostream &pdbFile, std::string header, int &count, int cLen, std::string text, std::string::size_type lStart = 0)
 {
 	if (lStart == 0)
 	{
@@ -217,15 +217,15 @@ size_t WriteContinuedLine(std::ostream &pdbFile, std::string header, int &count,
 	return lines.size();
 }
 
-size_t WriteOneContinuedLine(std::ostream &pdbFile, std::string header, int cLen, std::string line, int lStart = 0)
+std::size_t WriteOneContinuedLine(std::ostream &pdbFile, std::string header, int cLen, std::string line, int lStart = 0)
 {
 	int count = 0;
 	return WriteContinuedLine(pdbFile, header, count, cLen, line, lStart);
 }
 
-size_t WriteCitation(std::ostream &pdbFile, const datablock &db, row_handle r, int reference)
+std::size_t WriteCitation(std::ostream &pdbFile, const datablock &db, row_handle r, int reference)
 {
-	size_t result = 0;
+	std::size_t result = 0;
 
 	std::string s1;
 
@@ -560,7 +560,7 @@ void WriteTitle(std::ostream &pdbFile, const datablock &db)
 			std::string cs = ++continuation > 1 ? std::to_string(continuation) : std::string();
 
 			pdbFile << cif::format(kRevDatFmt, revNum, cs, date, db.name(), modType);
-			for (size_t i = 0; i < 4; ++i)
+			for (std::size_t i = 0; i < 4; ++i)
 				pdbFile << cif::format(" %-6.6s", (i < types.size() ? types[i] : std::string()));
 			pdbFile << '\n';
 
@@ -681,7 +681,7 @@ class Fi : public FBase
 		{
 			long l = 0;
 			auto r = std::from_chars(s.data(), s.data() + s.length(), l);
-			if (r.ec != std::errc())
+			if ((bool)r.ec)
 			{
 				if (VERBOSE > 0)
 					std::cerr << "Failed to write '" << s << "' as a long from field " << mField << ", this indicates an error in the code for writing PDB files\n";
@@ -719,7 +719,7 @@ class Ff : public FBase
 
 			double d = 0;
 			auto r = cif::from_chars(s.data(), s.data() + s.length(), d);
-			if (r.ec != std::errc())
+			if ((bool)r.ec)
 			{
 				if (VERBOSE > 0)
 					std::cerr << "Failed to write '" << s << "' as a double from field " << mField << ", this indicates an error in the code for writing PDB files\n";
@@ -748,7 +748,7 @@ class Fs : public FBase
 	virtual void out(std::ostream &os)
 	{
 		std::string s{ text() };
-		size_t width = os.width();
+		std::size_t width = os.width();
 
 		if (s.empty())
 		{
@@ -2368,7 +2368,7 @@ void WriteRemark280(std::ostream &pdbFile, const datablock &db)
 
 			const char *keys[] = { "pdbx_details", "ph", "method", "temp" };
 
-			for (size_t i = 0; i < (sizeof(keys) / sizeof(const char *)); ++i)
+			for (std::size_t i = 0; i < (sizeof(keys) / sizeof(const char *)); ++i)
 			{
 				const char *c = keys[i];
 
@@ -2634,7 +2634,7 @@ void WriteRemark470(std::ostream &pdbFile, const datablock &db)
 			{
 				pdbFile << cif::format("REMARK 470 %3.3s %3.3s %1.1s%4d%1.1s  ", modelNr, resName, chainID, seqNr, iCode) << "  ";
 
-				for (size_t i = 0; i < 6 and not a.second.empty(); ++i)
+				for (std::size_t i = 0; i < 6 and not a.second.empty(); ++i)
 				{
 					pdbFile << cif2pdbAtomName(a.second.front(), resName, db) << ' ';
 					a.second.pop_front();
@@ -3284,7 +3284,7 @@ int WriteMiscellaneousFeatures(std::ostream &pdbFile, const datablock &db)
 		std::string siteID = std::get<0>(s);
 		std::deque<std::string> &res = std::get<1>(s);
 
-		size_t numRes = res.size();
+		std::size_t numRes = res.size();
 
 		int nr = 1;
 		while (res.empty() == false)
@@ -3393,7 +3393,7 @@ std::tuple<int, int> WriteCoordinatesForModel(std::ostream &pdbFile, const datab
 		{
 			int nr = 0;
 			auto r = std::from_chars(modelNum.data(), modelNum.data() + modelNum.length(), nr);
-			if (r.ec != std::errc())
+			if ((bool)r.ec)
 			{
 				if (VERBOSE > 0)
 					std::cerr << "Model number '" << modelNum << "' is not a valid integer\n";

src/pdb/pdb2cif_remark_3.cpp

@@ -980,8 +980,8 @@ std::string Remark3Parser::nextLine()
 
 	while (mRec != nullptr and mRec->is("REMARK   3"))
 	{
-		size_t valueIndent = 0;
-		for (size_t i = 4; i < mRec->mVlen; ++i)
+		std::size_t valueIndent = 0;
+		for (std::size_t i = 4; i < mRec->mVlen; ++i)
 		{
 			if (mRec->mValue[i] == ' ')
 				continue;
@@ -1232,7 +1232,7 @@ void Remark3Parser::storeCapture(const char *category, std::initializer_list<con
 			}
 			//			else if (iequals(category, "struct_ncs_dom"))
 			//			{
-			//				size_t id = cat.size() + 1;
+			//				std::size_t id = cat.size() + 1;
 			//
 			//				cat.emplace({
 			//					{ "id", id }
@@ -1480,6 +1480,9 @@ bool Remark3Parser::parse(const std::string &expMethod, PDBRecord *r, cif::datab
 
 		for (auto &cat1 : best.parser->mDb)
 		{
+			if (cat1.empty())
+				continue;
+
 			auto &cat2 = db[cat1.name()];
 
 			// copy only the values in the first row for the following categories
@@ -1493,8 +1496,8 @@ bool Remark3Parser::parse(const std::string &expMethod, PDBRecord *r, cif::datab
 					auto r1 = cat1.front();
 					auto r2 = cat2.front();
 
-					for (auto column : cat1.key_fields())
-						r2[column] = r1[column].text();
+					for (auto item : cat1.key_items())
+						r2[item] = r1[item].text();
 				}
 			}
 			else

src/pdb/pdb_record.hpp

@@ -40,24 +40,24 @@ struct PDBRecord
 	PDBRecord *mNext;
 	uint32_t mLineNr;
 	char mName[11];
-	size_t mVlen;
+	std::size_t mVlen;
 	char mValue[1];
 
 	PDBRecord(uint32_t lineNr, const std::string &name, const std::string &value);
 	~PDBRecord();
 
-	void *operator new(size_t);
-	void *operator new(size_t size, size_t vLen);
+	void *operator new(std::size_t);
+	void *operator new(std::size_t size, std::size_t vLen);
 
 	void operator delete(void *p);
-	void operator delete(void *p, size_t vLen);
+	void operator delete(void *p, std::size_t vLen);
 
 	bool is(const char *name) const;
 
-	char vC(size_t column);
-	std::string vS(size_t columnFirst, size_t columnLast = std::numeric_limits<size_t>::max());
+	char vC(std::size_t column);
+	std::string vS(std::size_t columnFirst, std::size_t columnLast = std::numeric_limits<std::size_t>::max());
 	int vI(int columnFirst, int columnLast);
-	std::string vF(size_t columnFirst, size_t columnLast);
+	std::string vF(std::size_t columnFirst, std::size_t columnLast);
 };
 
 } // namespace pdbx

src/pdb/validate-pdbx.cpp

@@ -0,0 +1,319 @@
+/*-
+ * SPDX-License-Identifier: BSD-2-Clause
+ *
+ * Copyright (c) 2024 NKI/AVL, Netherlands Cancer Institute
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *
+ * 1. Redistributions of source code must retain the above copyright notice, this
+ *    list of conditions and the following disclaimer
+ * 2. Redistributions in binary form must reproduce the above copyright notice,
+ *    this list of conditions and the following disclaimer in the documentation
+ *    and/or other materials provided with the distribution.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ */
+
+#include "cif++.hpp"
+
+namespace cif::pdb
+{
+
+condition get_parents_condition(const validator &validator, row_handle rh, const category &parentCat)
+{
+	condition result;
+
+	auto &childCat = rh.get_category();
+	auto childName = childCat.name();
+	auto parentName = parentCat.name();
+
+	auto links = validator.get_links_for_child(childName);
+	links.erase(remove_if(links.begin(), links.end(), [n = parentName](auto &l)
+					{ return l->m_parent_category != n; }),
+		links.end());
+
+	if (not links.empty())
+	{
+		for (auto &link : links)
+		{
+			condition cond;
+
+			for (std::size_t ix = 0; ix < link->m_child_keys.size(); ++ix)
+			{
+				auto childValue = rh[link->m_child_keys[ix]];
+
+				if (childValue.empty())
+					continue;
+
+				cond = std::move(cond) and key(link->m_parent_keys[ix]) == childValue.text();
+			}
+
+			result = std::move(result) or std::move(cond);
+		}
+	}
+	else if (cif::VERBOSE > 0)
+		std::cerr << "warning: no child to parent links were found for child " << childName << " and parent " << parentName << '\n';
+
+	return result;
+}
+
+bool is_valid_pdbx_file(const file &file, const validator &v)
+{
+	std::error_code ec;
+	bool result = is_valid_pdbx_file(file, v, ec);
+	return result and not (bool)ec;
+}
+
+bool is_valid_pdbx_file(const file &file, std::error_code &ec)
+{
+	bool result = false;
+
+	if (file.empty())
+		ec = make_error_code(validation_error::empty_file);
+	else if (auto ac = file.front().get("audit_conform"); ac != nullptr)
+		result = is_valid_pdbx_file(file, validator_factory::instance().get(*ac), ec);
+	else
+		result = is_valid_pdbx_file(file, validator_factory::instance().get("mmcif_pdbx.dic"), ec);
+	
+	return result;
+}
+
+bool is_valid_pdbx_file(const file &file, const validator &validator, std::error_code &ec)
+{
+	using namespace cif::literals;
+
+	bool result = true;
+
+	try
+	{
+		auto &cf = cif::compound_factory::instance();
+
+		if (file.empty())
+			throw std::runtime_error("Empty file");
+
+		auto &db = file.front();
+
+		if (db.empty())
+			throw std::runtime_error("Empty datablock");
+
+		auto &atom_site = db["atom_site"];
+		if (atom_site.empty())
+			throw std::runtime_error("Empty or missing atom_site category");
+
+		auto &pdbx_poly_seq_scheme = db["pdbx_poly_seq_scheme"];
+
+		std::string last_asym_id;
+		int last_seq_id = -1;
+		for (auto r : atom_site)
+		{
+			auto seq_id = r.get<std::optional<int>>("label_seq_id");
+			if (not seq_id.has_value()) // not a residue in a polymer
+				continue;
+
+			if (*seq_id == last_seq_id)
+				continue;
+
+			last_seq_id = *seq_id;
+
+			auto comp_id = r.get<std::string>("label_comp_id");
+			if (not cf.is_monomer(comp_id))
+				continue;
+
+			auto p = pdbx_poly_seq_scheme.find(get_parents_condition(validator, r, pdbx_poly_seq_scheme));
+			if (p.size() != 1)
+			{
+				if (cif::VERBOSE > 0)
+					std::clog << "In atom_site record: " << r["id"].text() << '\n';
+				throw std::runtime_error("For each monomer in atom_site there should be exactly one pdbx_poly_seq_scheme record");
+			}
+		}
+
+		auto &entity = db["entity"];
+		if (entity.empty())
+			throw std::runtime_error("Entity category is missing or empty");
+
+		auto &entity_poly = db["entity_poly"];
+		if (entity_poly.empty())
+			throw std::runtime_error("Entity_poly category is missing or empty");
+
+		auto &entity_poly_seq = db["entity_poly_seq"];
+		if (entity_poly_seq.empty())
+			throw std::runtime_error("Entity_poly_seq category is missing or empty");
+
+		auto &struct_asym = db["struct_asym"];
+		if (struct_asym.empty())
+			throw std::runtime_error("struct_asym category is missing or empty");
+
+		for (auto entity_id : entity.find<std::string>("type"_key == "polymer", "id"))
+		{
+			if (entity_poly.count("entity_id"_key == entity_id) != 1)
+				throw std::runtime_error("There should be exactly one entity_poly record per polymer entity");
+
+			const auto entity_poly_type = entity_poly.find1<std::string>("entity_id"_key == entity_id, "type");
+
+			std::map<int,std::set<std::string>> mon_per_seq_id;
+
+			for (const auto &[num, mon_id, hetero] : entity_poly_seq.find<int, std::string, bool>("entity_id"_key == entity_id, "num", "mon_id", "hetero"))
+			{
+				mon_per_seq_id[num].emplace(mon_id);
+
+				for (auto asym_id : struct_asym.find<std::string>("entity_id"_key == entity_id, "id"))
+				{
+					if (pdbx_poly_seq_scheme.count(
+							"entity_id"_key == entity_id and
+							"asym_id"_key == asym_id and
+							"mon_id"_key == mon_id and
+							"seq_id"_key == num and
+							"hetero"_key == hetero) != 1)
+					{
+						throw std::runtime_error("For each entity_poly_seq record there should be exactly one pdbx_poly_seq record");
+					}
+				}
+			}
+
+			for (const auto &[seq_id, mon_id, hetero] : pdbx_poly_seq_scheme.find<int, std::string, bool>("entity_id"_key == entity_id, "seq_id", "mon_id", "hetero"))
+			{
+				if (entity_poly_seq.count(
+						"entity_id"_key == entity_id and
+						"mon_id"_key == mon_id and
+						"num"_key == seq_id and
+						"hetero"_key == hetero) != 1)
+				{
+					throw std::runtime_error("For each pdbx_poly_seq/struct_asym record there should be exactly one entity_poly_seq record");
+				}
+
+				if ((mon_per_seq_id[seq_id].size() > 1) != hetero)
+					throw std::runtime_error("Mismatch between the hetero flag in the poly seq schemes and the number residues per seq_id");
+			}
+
+			for (const auto &[seq_id, mon_ids] : mon_per_seq_id)
+			{
+				for (auto asym_id : struct_asym.find<std::string>("entity_id"_key == entity_id, "id"))
+				{
+					condition cond;
+					
+					for (auto mon_id : mon_ids)
+						cond = std::move(cond) or "label_comp_id"_key == mon_id;
+
+					cond = "label_entity_id"_key == entity_id and
+						"label_asym_id"_key == asym_id and
+						"label_seq_id"_key == seq_id and not std::move(cond);
+					
+					if (atom_site.contains(std::move(cond)))
+						throw std::runtime_error("An atom_site record exists that has no parent in the poly seq scheme categories");
+				}
+			}
+
+			auto &&[seq, seq_can] = entity_poly.find1<std::optional<std::string>, std::optional<std::string>>("entity_id"_key == entity_id,
+				"pdbx_seq_one_letter_code", "pdbx_seq_one_letter_code_can");
+			
+			std::string::const_iterator si, sci, se, sce;
+
+			auto seq_match = [&](bool can, std::string::const_iterator si, std::string::const_iterator se)
+			{
+				for (const auto &[seq_id, comp_ids] : mon_per_seq_id)
+				{
+					if (si == se)
+						return false;
+
+					bool match = false;
+
+					for (auto comp_id : comp_ids)
+					{
+						std::string letter;
+
+						if (can)
+						{
+							if (compound_factory::kBaseMap.contains(comp_id))
+								letter = compound_factory::kBaseMap.at(comp_id);
+							else
+							{
+								auto c = cf.create(comp_id);
+								if (c and c->one_letter_code())
+									letter = c->one_letter_code();
+								else
+									letter = "X";
+							}
+						}
+						else
+						{
+							if (compound_factory::kAAMap.contains(comp_id))
+								letter = compound_factory::kAAMap.at(comp_id);
+							else if (comp_id.length() == 1 and compound_factory::kBaseMap.contains(comp_id))
+								letter = compound_factory::kBaseMap.at(comp_id);
+							else
+								letter = '(' + comp_id + ')';
+						}
+						
+						if (iequals(std::string{si, si + letter.length()}, letter))
+						{
+							match = true;
+							si += letter.length();
+							break;
+						}
+						else
+							return false;
+					}
+
+					if (not match)
+						break;
+				}
+
+				return si == se;
+			};
+
+			if (not seq.has_value())
+			{
+				if (cif::VERBOSE > 0)
+					std::clog << "Warning: entity_poly has no sequence for entity_id " << entity_id << '\n';
+			}
+			else
+			{
+				seq->erase(std::remove_if(seq->begin(), seq->end(), [](char ch) { return std::isspace(ch); }), seq->end());
+
+				if (not seq_match(false, seq->begin(), seq->end()))
+					throw std::runtime_error("Sequences do not match for entity " + entity_id);
+			}
+
+			if (not seq_can.has_value())
+			{
+				if (cif::VERBOSE > 1)
+					std::clog << "Warning: entity_poly has no canonical sequence for entity_id " << entity_id << '\n';
+			}
+			else
+			{
+				seq_can->erase(std::remove_if(seq_can->begin(), seq_can->end(), [](char ch) { return std::isspace(ch); }), seq_can->end());
+
+				if (not seq_match(true, seq_can->begin(), seq_can->end()))
+					throw std::runtime_error("Canonical sequences do not match for entity " + entity_id);
+			}
+		}
+
+		result = true;
+	}
+	catch (const std::exception &ex)
+	{
+		result = false;
+		if (cif::VERBOSE > 0)
+			std::clog << ex.what() << '\n';
+		ec = make_error_code(validation_error::not_valid_pdbx);
+	}
+
+	if (not result and (bool)ec)
+		ec = make_error_code(validation_error::not_valid_pdbx);
+
+	return result;
+}
+
+} // namespace cif::pdb
+  

src/row.cpp

@@ -29,44 +29,44 @@
 namespace cif
 {
 
-void row_handle::assign(uint16_t column, std::string_view value, bool updateLinked, bool validate)
+void row_handle::assign(uint16_t item, std::string_view value, bool updateLinked, bool validate)
 {
 	if (not m_category)
 		throw std::runtime_error("uninitialized row");
 
-	m_category->update_value(m_row, column, value, updateLinked, validate);
+	m_category->update_value(m_row, item, value, updateLinked, validate);
 }
 
-uint16_t row_handle::get_column_ix(std::string_view name) const
+uint16_t row_handle::get_item_ix(std::string_view name) const
 {
 	if (not m_category)
 		throw std::runtime_error("uninitialized row");
 
-	return m_category->get_column_ix(name);
+	return m_category->get_item_ix(name);
 }
 
-std::string_view row_handle::get_column_name(uint16_t ix) const
+std::string_view row_handle::get_item_name(uint16_t ix) const
 {
 	if (not m_category)
 		throw std::runtime_error("uninitialized row");
 
-	return m_category->get_column_name(ix);
+	return m_category->get_item_name(ix);
 }
 
-uint16_t row_handle::add_column(std::string_view name)
+uint16_t row_handle::add_item(std::string_view name)
 {
 	if (not m_category)
 		throw std::runtime_error("uninitialized row");
 
-	return m_category->add_column(name);
+	return m_category->add_item(name);
 }
 
-void row_handle::swap(uint16_t column, row_handle &b)
+void row_handle::swap(uint16_t item, row_handle &b)
 {
 	if (not m_category)
 		throw std::runtime_error("uninitialized row");
 
-	m_category->swap_item(column, *this, b);
+	m_category->swap_item(item, *this, b);
 }
 
 // --------------------------------------------------------------------
@@ -86,7 +86,7 @@ row_initializer::row_initializer(row_handle rh)
 		auto &i = r->operator[](ix);
 		if (not i)
 			continue;
-		emplace_back(cat.get_column_name(ix), i.text());
+		emplace_back(cat.get_item_name(ix), i.text());
 	}
 }
 

src/symmetry.cpp

@@ -32,7 +32,7 @@
 
 #include "symop_table_data.hpp"
 
-#include <Eigen/Eigenvalues>
+#include <Eigen/Eigen>
 
 namespace cif
 {
@@ -103,15 +103,15 @@ sym_op::sym_op(std::string_view s)
 	auto b = s.data();
 	auto e = b + s.length();
 
-	int rnri = 256;	// default to unexisting number
+	int rnri = 256; // default to unexisting number
 	auto r = std::from_chars(b, e, rnri);
-	
+
 	m_nr = static_cast<uint8_t>(rnri);
 	m_ta = r.ptr[1] - '0';
 	m_tb = r.ptr[2] - '0';
 	m_tc = r.ptr[3] - '0';
 
-	if (r.ec != std::errc() or rnri > 192 or r.ptr[0] != '_' or m_ta > 9 or m_tb > 9 or m_tc > 9)
+	if ((bool)r.ec or rnri > 192 or r.ptr[0] != '_' or m_ta > 9 or m_tb > 9 or m_tc > 9)
 		throw std::invalid_argument("Could not convert string into sym_op");
 }
 
@@ -119,16 +119,16 @@ std::string sym_op::string() const
 {
 	char b[9];
 	auto r = std::to_chars(b, b + sizeof(b), m_nr);
-	if (r.ec != std::errc() or r.ptr > b + 4)
+	if ((bool)r.ec or r.ptr > b + 4)
 		throw std::runtime_error("Could not write out symmetry operation to string");
-	
+
 	*r.ptr++ = '_';
 	*r.ptr++ = '0' + m_ta;
 	*r.ptr++ = '0' + m_tb;
 	*r.ptr++ = '0' + m_tc;
 	*r.ptr = 0;
 
-	return { b, static_cast<size_t>(r.ptr - b) };
+	return { b, static_cast<std::size_t>(r.ptr - b) };
 }
 
 // --------------------------------------------------------------------
@@ -163,41 +163,16 @@ transformation::transformation(const matrix3x3<float> &r, const cif::point &t)
 
 void transformation::try_create_quaternion()
 {
-	float Qxx = m_rotation(0, 0);
-	float Qxy = m_rotation(0, 1);
-	float Qxz = m_rotation(0, 2);
-	float Qyx = m_rotation(1, 0);
-	float Qyy = m_rotation(1, 1);
-	float Qyz = m_rotation(1, 2);
-	float Qzx = m_rotation(2, 0);
-	float Qzy = m_rotation(2, 1);
-	float Qzz = m_rotation(2, 2);
+	Eigen::Matrix3f rot;
 
-	Eigen::Matrix4f em;
+	rot << m_rotation(0, 0), m_rotation(0, 1), m_rotation(0, 2),
+		m_rotation(1, 0), m_rotation(1, 1), m_rotation(1, 2),
+		m_rotation(2, 0), m_rotation(2, 1), m_rotation(2, 2);
 
-	em << Qxx - Qyy - Qzz, Qyx + Qxy, Qzx + Qxz, Qzy - Qyz,
-			Qyx + Qxy, Qyy - Qxx - Qzz, Qzy + Qyz, Qxz - Qzx,
-			Qzx + Qxz, Qzy + Qyz, Qzz - Qxx - Qyy, Qyx - Qxy,
-			Qzy - Qyz, Qxz - Qzx, Qyx - Qxy, Qxx + Qyy + Qzz;
-
-	Eigen::EigenSolver<Eigen::Matrix4f> es(em / 3);
-
-	auto ev = es.eigenvalues();
-
-	for (size_t j = 0; j < 4; ++j)
+	if (rot * rot.transpose() == Eigen::Matrix3f::Identity() and rot.determinant() == 1)
 	{
-		if (std::abs(ev[j].real() - 1) > 0.01)
-			continue;
-		
-		auto col = es.eigenvectors().col(j);
-
-		m_q = normalize(cif::quaternion{
-			static_cast<float>(col(3).real()),
-			static_cast<float>(col(0).real()),
-			static_cast<float>(col(1).real()),
-			static_cast<float>(col(2).real()) });
-
-		break;
+		Eigen::Quaternionf qe(rot);
+		m_q = normalize(cif::quaternion{ qe.w(), qe.x(), qe.y(), qe.z() });
 	}
 }
 
@@ -221,7 +196,7 @@ transformation inverse(const transformation &t)
 spacegroup::spacegroup(int nr)
 	: m_nr(nr)
 {
-	const size_t N = kSymopNrTableSize;
+	const std::size_t N = kSymopNrTableSize;
 	int32_t L = 0, R = static_cast<int32_t>(N - 1);
 	while (L <= R)
 	{
@@ -234,7 +209,7 @@ spacegroup::spacegroup(int nr)
 
 	m_index = L;
 
-	for (size_t i = L; i < N and kSymopNrTable[i].spacegroup() == m_nr; ++i)
+	for (std::size_t i = L; i < N and kSymopNrTable[i].spacegroup() == m_nr; ++i)
 		emplace_back(kSymopNrTable[i].symop().data());
 }
 
@@ -297,7 +272,7 @@ point spacegroup::operator()(const point &pt, const cell &c, sym_op symop) const
 {
 	if (symop.m_nr < 1 or symop.m_nr > size())
 		throw std::out_of_range("symmetry operator number out of range");
-	
+
 	transformation t = at(symop.m_nr - 1);
 
 	t.m_translation.m_x += symop.m_ta - 5;
@@ -316,7 +291,7 @@ point spacegroup::inverse(const point &pt, const cell &c, sym_op symop) const
 {
 	if (symop.m_nr < 1 or symop.m_nr > size())
 		throw std::out_of_range("symmetry operator number out of range");
-	
+
 	transformation t = at(symop.m_nr - 1);
 
 	t.m_translation.m_x += symop.m_ta - 5;
@@ -343,7 +318,7 @@ int get_space_group_number(std::string_view spacegroup)
 
 	int result = 0;
 
-	const size_t N = kNrOfSpaceGroups;
+	const std::size_t N = kNrOfSpaceGroups;
 	int32_t L = 0, R = static_cast<int32_t>(N - 1);
 	while (L <= R)
 	{
@@ -365,7 +340,7 @@ int get_space_group_number(std::string_view spacegroup)
 	// not found, see if we can find a match based on xHM name
 	if (result == 0)
 	{
-		for (size_t i = 0; i < kNrOfSpaceGroups; ++i)
+		for (std::size_t i = 0; i < kNrOfSpaceGroups; ++i)
 		{
 			auto &sp = kSpaceGroups[i];
 			if (sp.xHM == spacegroup)
@@ -395,7 +370,7 @@ int get_space_group_number(std::string_view spacegroup, space_group_name type)
 
 	if (type == space_group_name::full)
 	{
-		const size_t N = kNrOfSpaceGroups;
+		const std::size_t N = kNrOfSpaceGroups;
 		int32_t L = 0, R = static_cast<int32_t>(N - 1);
 		while (L <= R)
 		{
@@ -450,13 +425,13 @@ int get_space_group_number(const datablock &db)
 
 	if (_symmetry.size() != 1)
 		throw std::runtime_error("Could not find a unique symmetry in this mmCIF file");
-	
+
 	return _symmetry.front().get<int>("Int_Tables_number");
 }
 
 // --------------------------------------------------------------------
 
-std::tuple<float,point,sym_op> crystal::closest_symmetry_copy(point a, point b) const
+std::tuple<float, point, sym_op> crystal::closest_symmetry_copy(point a, point b) const
 {
 	if (m_cell.get_a() == 0 or m_cell.get_b() == 0 or m_cell.get_c() == 0)
 		throw std::runtime_error("Invalid cell, contains a dimension that is zero");
@@ -475,7 +450,7 @@ std::tuple<float,point,sym_op> crystal::closest_symmetry_copy(point a, point b)
 
 	a = orthogonal(fa, m_cell);
 
-	for (size_t i = 0; i < m_spacegroup.size(); ++i)
+	for (std::size_t i = 0; i < m_spacegroup.size(); ++i)
 	{
 		sym_op s(static_cast<uint8_t>(i + 1));
 		auto &t = m_spacegroup[i];
@@ -491,7 +466,7 @@ std::tuple<float,point,sym_op> crystal::closest_symmetry_copy(point a, point b)
 		while (fsb.m_x + 0.5f < fa.m_x)
 		{
 			fsb.m_x += 1;
-			s.m_ta += 1;			
+			s.m_ta += 1;
 		}
 
 		while (fsb.m_y - 0.5f > fa.m_y)
@@ -503,7 +478,7 @@ std::tuple<float,point,sym_op> crystal::closest_symmetry_copy(point a, point b)
 		while (fsb.m_y + 0.5f < fa.m_y)
 		{
 			fsb.m_y += 1;
-			s.m_tb += 1;			
+			s.m_tb += 1;
 		}
 
 		while (fsb.m_z - 0.5f > fa.m_z)
@@ -515,7 +490,7 @@ std::tuple<float,point,sym_op> crystal::closest_symmetry_copy(point a, point b)
 		while (fsb.m_z + 0.5f < fa.m_z)
 		{
 			fsb.m_z += 1;
-			s.m_tc += 1;			
+			s.m_tc += 1;
 		}
 
 		auto p = orthogonal(fsb, m_cell);

src/symop-map-generator.cpp

@@ -280,7 +280,7 @@ int main(int argc, char* const argv[])
 			if (std::isdigit(line[0]))	// start of new spacegroup
 			{
 				auto r = std::from_chars(line.data(), line.data() + line.length(), sgnr);
-				if (r.ec != std::errc())
+				if ((bool)r.ec)
 					throw std::runtime_error("Error parsing symop.lib file");
 				rnr = 1;
 				continue;
@@ -426,7 +426,7 @@ const space_group kSpaceGroups[] =
 out << R"(
 };
 
-const size_t kNrOfSpaceGroups = sizeof(kSpaceGroups) / sizeof(space_group);
+const std::size_t kNrOfSpaceGroups = sizeof(kSpaceGroups) / sizeof(space_group);
 
 const symop_datablock kSymopNrTable[] = {
 )";
@@ -450,7 +450,7 @@ const symop_datablock kSymopNrTable[] = {
 
 		out << R"(};
 
-const size_t kSymopNrTableSize = sizeof(kSymopNrTable) / sizeof(symop_datablock);
+const std::size_t kSymopNrTableSize = sizeof(kSymopNrTable) / sizeof(symop_datablock);
 
 } // namespace mmcif
 )";

src/symop_table_data.hpp

@@ -361,7 +361,7 @@ const space_group kSpaceGroups[] =
 
 };
 
-const size_t kNrOfSpaceGroups = sizeof(kSpaceGroups) / sizeof(space_group);
+const std::size_t kNrOfSpaceGroups = sizeof(kSpaceGroups) / sizeof(space_group);
 
 const symop_datablock kSymopNrTable[] = {
     // P 1
@@ -5286,6 +5286,6 @@ const symop_datablock kSymopNrTable[] = {
     { 5005,   4, { -1, 0, 0, 0, 1, 0, 0, 0,-1, 1, 2, 0, 0, 1, 2, } },
 };
 
-const size_t kSymopNrTableSize = sizeof(kSymopNrTable) / sizeof(symop_datablock);
+const std::size_t kSymopNrTableSize = sizeof(kSymopNrTable) / sizeof(symop_datablock);
 
 } // namespace mmcif

src/text.cpp

@@ -35,24 +35,24 @@ namespace cif
 // --------------------------------------------------------------------
 // This really makes a difference, having our own tolower routines
 
-const uint8_t kCharToLowerMap[256] =
-	{
-		0x00, 0x01, 0x02, 0x03, 0x04, 0x05, 0x06, 0x07, 0x08, 0x09, 0x0a, 0x0b, 0x0c, 0x0d, 0x0e, 0x0f,
-		0x10, 0x11, 0x12, 0x13, 0x14, 0x15, 0x16, 0x17, 0x18, 0x19, 0x1a, 0x1b, 0x1c, 0x1d, 0x1e, 0x1f,
-		0x20, 0x21, 0x22, 0x23, 0x24, 0x25, 0x26, 0x27, 0x28, 0x29, 0x2a, 0x2b, 0x2c, 0x2d, 0x2e, 0x2f,
-		0x30, 0x31, 0x32, 0x33, 0x34, 0x35, 0x36, 0x37, 0x38, 0x39, 0x3a, 0x3b, 0x3c, 0x3d, 0x3e, 0x3f,
-		0x40, 0x61, 0x62, 0x63, 0x64, 0x65, 0x66, 0x67, 0x68, 0x69, 0x6a, 0x6b, 0x6c, 0x6d, 0x6e, 0x6f,
-		0x70, 0x71, 0x72, 0x73, 0x74, 0x75, 0x76, 0x77, 0x78, 0x79, 0x7a, 0x5b, 0x5c, 0x5d, 0x5e, 0x5f,
-		0x60, 0x61, 0x62, 0x63, 0x64, 0x65, 0x66, 0x67, 0x68, 0x69, 0x6a, 0x6b, 0x6c, 0x6d, 0x6e, 0x6f,
-		0x70, 0x71, 0x72, 0x73, 0x74, 0x75, 0x76, 0x77, 0x78, 0x79, 0x7a, 0x7b, 0x7c, 0x7d, 0x7e, 0x7f,
-		0x80, 0x81, 0x82, 0x83, 0x84, 0x85, 0x86, 0x87, 0x88, 0x89, 0x8a, 0x8b, 0x8c, 0x8d, 0x8e, 0x8f,
-		0x90, 0x91, 0x92, 0x93, 0x94, 0x95, 0x96, 0x97, 0x98, 0x99, 0x9a, 0x9b, 0x9c, 0x9d, 0x9e, 0x9f,
-		0xa0, 0xa1, 0xa2, 0xa3, 0xa4, 0xa5, 0xa6, 0xa7, 0xa8, 0xa9, 0xaa, 0xab, 0xac, 0xad, 0xae, 0xaf,
-		0xb0, 0xb1, 0xb2, 0xb3, 0xb4, 0xb5, 0xb6, 0xb7, 0xb8, 0xb9, 0xba, 0xbb, 0xbc, 0xbd, 0xbe, 0xbf,
-		0xc0, 0xc1, 0xc2, 0xc3, 0xc4, 0xc5, 0xc6, 0xc7, 0xc8, 0xc9, 0xca, 0xcb, 0xcc, 0xcd, 0xce, 0xcf,
-		0xd0, 0xd1, 0xd2, 0xd3, 0xd4, 0xd5, 0xd6, 0xd7, 0xd8, 0xd9, 0xda, 0xdb, 0xdc, 0xdd, 0xde, 0xdf,
-		0xe0, 0xe1, 0xe2, 0xe3, 0xe4, 0xe5, 0xe6, 0xe7, 0xe8, 0xe9, 0xea, 0xeb, 0xec, 0xed, 0xee, 0xef,
-		0xf0, 0xf1, 0xf2, 0xf3, 0xf4, 0xf5, 0xf6, 0xf7, 0xf8, 0xf9, 0xfa, 0xfb, 0xfc, 0xfd, 0xfe, 0xff};
+const uint8_t kCharToLowerMap[256] = {
+	0x00, 0x01, 0x02, 0x03, 0x04, 0x05, 0x06, 0x07, 0x08, 0x09, 0x0a, 0x0b, 0x0c, 0x0d, 0x0e, 0x0f,
+	0x10, 0x11, 0x12, 0x13, 0x14, 0x15, 0x16, 0x17, 0x18, 0x19, 0x1a, 0x1b, 0x1c, 0x1d, 0x1e, 0x1f,
+	0x20, 0x21, 0x22, 0x23, 0x24, 0x25, 0x26, 0x27, 0x28, 0x29, 0x2a, 0x2b, 0x2c, 0x2d, 0x2e, 0x2f,
+	0x30, 0x31, 0x32, 0x33, 0x34, 0x35, 0x36, 0x37, 0x38, 0x39, 0x3a, 0x3b, 0x3c, 0x3d, 0x3e, 0x3f,
+	0x40, 0x61, 0x62, 0x63, 0x64, 0x65, 0x66, 0x67, 0x68, 0x69, 0x6a, 0x6b, 0x6c, 0x6d, 0x6e, 0x6f,
+	0x70, 0x71, 0x72, 0x73, 0x74, 0x75, 0x76, 0x77, 0x78, 0x79, 0x7a, 0x5b, 0x5c, 0x5d, 0x5e, 0x5f,
+	0x60, 0x61, 0x62, 0x63, 0x64, 0x65, 0x66, 0x67, 0x68, 0x69, 0x6a, 0x6b, 0x6c, 0x6d, 0x6e, 0x6f,
+	0x70, 0x71, 0x72, 0x73, 0x74, 0x75, 0x76, 0x77, 0x78, 0x79, 0x7a, 0x7b, 0x7c, 0x7d, 0x7e, 0x7f,
+	0x80, 0x81, 0x82, 0x83, 0x84, 0x85, 0x86, 0x87, 0x88, 0x89, 0x8a, 0x8b, 0x8c, 0x8d, 0x8e, 0x8f,
+	0x90, 0x91, 0x92, 0x93, 0x94, 0x95, 0x96, 0x97, 0x98, 0x99, 0x9a, 0x9b, 0x9c, 0x9d, 0x9e, 0x9f,
+	0xa0, 0xa1, 0xa2, 0xa3, 0xa4, 0xa5, 0xa6, 0xa7, 0xa8, 0xa9, 0xaa, 0xab, 0xac, 0xad, 0xae, 0xaf,
+	0xb0, 0xb1, 0xb2, 0xb3, 0xb4, 0xb5, 0xb6, 0xb7, 0xb8, 0xb9, 0xba, 0xbb, 0xbc, 0xbd, 0xbe, 0xbf,
+	0xc0, 0xc1, 0xc2, 0xc3, 0xc4, 0xc5, 0xc6, 0xc7, 0xc8, 0xc9, 0xca, 0xcb, 0xcc, 0xcd, 0xce, 0xcf,
+	0xd0, 0xd1, 0xd2, 0xd3, 0xd4, 0xd5, 0xd6, 0xd7, 0xd8, 0xd9, 0xda, 0xdb, 0xdc, 0xdd, 0xde, 0xdf,
+	0xe0, 0xe1, 0xe2, 0xe3, 0xe4, 0xe5, 0xe6, 0xe7, 0xe8, 0xe9, 0xea, 0xeb, 0xec, 0xed, 0xee, 0xef,
+	0xf0, 0xf1, 0xf2, 0xf3, 0xf4, 0xf5, 0xf6, 0xf7, 0xf8, 0xf9, 0xfa, 0xfb, 0xfc, 0xfd, 0xfe, 0xff
+};
 
 // --------------------------------------------------------------------
 
@@ -69,7 +69,7 @@ bool iequals(const char *a, const char *b)
 {
 	bool result = true;
 	for (; result and *a and *b; ++a, ++b)
-		result = tolower(*a) == tolower(*b);
+		result = kCharToLowerMap[uint8_t(*a)] == kCharToLowerMap[uint8_t(*b)];
 
 	return result and *a == *b;
 }
@@ -80,7 +80,7 @@ int icompare(std::string_view a, std::string_view b)
 	auto ai = a.begin(), bi = b.begin();
 
 	for (; d == 0 and ai != a.end() and bi != b.end(); ++ai, ++bi)
-		d = tolower(*ai) - tolower(*bi);
+		d = (int)kCharToLowerMap[uint8_t(*ai)] - (int)kCharToLowerMap[uint8_t(*bi)];
 
 	if (d == 0)
 	{
@@ -98,7 +98,7 @@ int icompare(const char *a, const char *b)
 	int d = 0;
 
 	for (; d == 0 and *a != 0 and *b != 0; ++a, ++b)
-		d = tolower(*a) - tolower(*b);
+		d = (int)kCharToLowerMap[uint8_t(*a)] - (int)kCharToLowerMap[uint8_t(*b)];
 
 	if (d == 0)
 	{
@@ -171,7 +171,7 @@ std::string trim_right_copy(std::string_view s)
 		e = pe;
 	}
 
-	return {s.begin(), e};
+	return { s.begin(), e };
 }
 
 std::string trim_left_copy(std::string_view s)
@@ -185,27 +185,46 @@ std::string trim_left_copy(std::string_view s)
 		b = std::next(b);
 	}
 
-	return {b, s.end()};
+	return { b, s.end() };
 }
 
 void trim_left(std::string &s)
 {
-	auto b = s.begin();
-	while (b != s.end())
+	auto in = s.begin(), out = s.begin();
+
+	while (in != s.end() and std::isspace(*in))
+		++in;
+	
+	if (in == s.end())
+		s.clear();
+	else if (in != out)
 	{
-		if (not std::isspace(*b))
-			break;
-
-		b = std::next(b);
+		while (in != s.end())
+			*out++ = *in++;
+		s.erase(out, s.end());
 	}
-
-	s.erase(s.begin(), b);
 }
 
 void trim(std::string &s)
 {
-	trim_right(s);
-	trim_left(s);
+	auto in = s.begin(), out = s.begin(), end = s.end();
+
+	while (end != s.begin() and std::isspace(*(end - 1)))
+		--end;
+
+	while (in != end and std::isspace(*in))
+		++in;
+	
+	if (in == end)
+		s.clear();
+	else if (in != out)
+	{
+		while (in != end)
+			*out++ = *in++;
+		s.erase(out, s.end());
+	}
+	else if (end != s.end())
+		s.erase(end, s.end());
 }
 
 std::string trim_copy(std::string_view s)
@@ -215,19 +234,19 @@ std::string trim_copy(std::string_view s)
 
 // --------------------------------------------------------------------
 
-std::tuple<std::string, std::string> split_tag_name(std::string_view tag)
+std::tuple<std::string, std::string> split_item_name(std::string_view item_name)
 {
-	if (tag.empty())
-		throw std::runtime_error("empty tag");
-	if (tag[0] != '_')
-		throw std::runtime_error("tag '" + std::string { tag } + "' does not start with underscore");
+	if (item_name.empty())
+		throw std::runtime_error("empty item_name");
+	if (item_name[0] != '_')
+		throw std::runtime_error("item_name '" + std::string{ item_name } + "' does not start with underscore");
 
-	auto s = tag.find('.');
+	auto s = item_name.find('.');
 	if (s == std::string::npos)
-		// throw std::runtime_error("tag does not contain dot (" + std::string{ tag } + ')');
-		return std::tuple<std::string, std::string>{ "", tag.substr(1) };
+		// throw std::runtime_error("item_name does not contain dot (" + std::string{ item_name } + ')');
+		return std::tuple<std::string, std::string>{ "", item_name.substr(1) };
 	else
-		return std::tuple<std::string, std::string>{tag.substr(1, s - 1), tag.substr(s + 1)};
+		return std::tuple<std::string, std::string>{ item_name.substr(1, s - 1), item_name.substr(s + 1) };
 }
 
 // --------------------------------------------------------------------
@@ -242,8 +261,7 @@ std::string cif_id_for_number(int number)
 		result += static_cast<char>('A' + r);
 
 		number = (number - r) / 26 - 1;
-	}
-	while (number >= 0);
+	} while (number >= 0);
 
 	std::reverse(result.begin(), result.end());
 
@@ -298,29 +316,29 @@ enum LineBreakClass
 	kLBC_Unknown
 };
 
-const LineBreakClass kASCII_LBTable[128] =
-	{
-		kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark,
-		kLBC_CombiningMark, kLBC_BreakAfter, kLBC_LineFeed, kLBC_MandatoryBreak, kLBC_MandatoryBreak, kLBC_CarriageReturn, kLBC_CombiningMark, kLBC_CombiningMark,
-		kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark,
-		kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark,
-		kLBC_Space, kLBC_Exlamation, kLBC_Quotation, kLBC_Alphabetic, kLBC_PrefixNumeric, kLBC_PostfixNumeric, kLBC_Alphabetic, kLBC_Quotation,
-		kLBC_OpenPunctuation, kLBC_CloseParenthesis, kLBC_Alphabetic, kLBC_PrefixNumeric,
+const LineBreakClass kASCII_LBTable[128] = {
+	kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark,
+	kLBC_CombiningMark, kLBC_BreakAfter, kLBC_LineFeed, kLBC_MandatoryBreak, kLBC_MandatoryBreak, kLBC_CarriageReturn, kLBC_CombiningMark, kLBC_CombiningMark,
+	kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark,
+	kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark, kLBC_CombiningMark,
+	kLBC_Space, kLBC_Exlamation, kLBC_Quotation, kLBC_Alphabetic, kLBC_PrefixNumeric, kLBC_PostfixNumeric, kLBC_Alphabetic, kLBC_Quotation,
+	kLBC_OpenPunctuation, kLBC_CloseParenthesis, kLBC_Alphabetic, kLBC_PrefixNumeric,
 
-		// comma treated differently here, it is not a numeric separator in PDB
-		kLBC_SymbolAllowingBreakAfter /*	kLBC_InfixNumericSeparator */,
+	// comma treated differently here, it is not a numeric separator in PDB
+	kLBC_SymbolAllowingBreakAfter /*	kLBC_InfixNumericSeparator */,
 
-		kLBC_Hyphen, kLBC_InfixNumericSeparator, kLBC_SymbolAllowingBreakAfter,
-		kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric,
-		kLBC_Numeric, kLBC_Numeric, kLBC_InfixNumericSeparator, kLBC_InfixNumericSeparator, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Exlamation,
-		kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
-		kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
-		kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
-		kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_OpenPunctuation, kLBC_PrefixNumeric, kLBC_CloseParenthesis, kLBC_Alphabetic, kLBC_Alphabetic,
-		kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
-		kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
-		kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
-		kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_OpenPunctuation, kLBC_BreakAfter, kLBC_ClosePunctuation, kLBC_Alphabetic, kLBC_CombiningMark};
+	kLBC_Hyphen, kLBC_InfixNumericSeparator, kLBC_SymbolAllowingBreakAfter,
+	kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric, kLBC_Numeric,
+	kLBC_Numeric, kLBC_Numeric, kLBC_InfixNumericSeparator, kLBC_InfixNumericSeparator, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Exlamation,
+	kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
+	kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
+	kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
+	kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_OpenPunctuation, kLBC_PrefixNumeric, kLBC_CloseParenthesis, kLBC_Alphabetic, kLBC_Alphabetic,
+	kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
+	kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
+	kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic,
+	kLBC_Alphabetic, kLBC_Alphabetic, kLBC_Alphabetic, kLBC_OpenPunctuation, kLBC_BreakAfter, kLBC_ClosePunctuation, kLBC_Alphabetic, kLBC_CombiningMark
+};
 
 std::string::const_iterator nextLineBreak(std::string::const_iterator text, std::string::const_iterator end)
 {
@@ -338,33 +356,33 @@ std::string::const_iterator nextLineBreak(std::string::const_iterator text, std:
 
 	const breakAction brkTable[27][27] = {
 		//        OP   CL   CP   QU   GL   NS   EX   SY   IS   PR   PO   NU   AL   ID   IN   HY   BA   BB   B2   ZW   CM   WJ   H2   H3   JL   JV   JT
-		/* OP */ {PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, CPB, PBK, PBK, PBK, PBK, PBK, PBK},
-		/* CL */ {DBK, PBK, PBK, IBK, IBK, PBK, PBK, PBK, PBK, IBK, IBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* CP */ {DBK, PBK, PBK, IBK, IBK, PBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* QU */ {PBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK},
-		/* GL */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK},
-		/* NS */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* EX */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* SY */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* IS */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* PR */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, IBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK},
-		/* PO */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* NU */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* AL */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* ID */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* IN */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* HY */ {DBK, PBK, PBK, IBK, DBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* BA */ {DBK, PBK, PBK, IBK, DBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* BB */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK},
-		/* B2 */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, PBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* ZW */ {DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK},
-		/* CM */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK},
-		/* WJ */ {IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK},
-		/* H2 */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, IBK, IBK},
-		/* H3 */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, IBK},
-		/* JL */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, DBK},
-		/* JV */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, IBK, IBK},
-		/* JT */ {DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, IBK},
+		/* OP */ { PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, PBK, CPB, PBK, PBK, PBK, PBK, PBK, PBK },
+		/* CL */ { DBK, PBK, PBK, IBK, IBK, PBK, PBK, PBK, PBK, IBK, IBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* CP */ { DBK, PBK, PBK, IBK, IBK, PBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* QU */ { PBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK },
+		/* GL */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK },
+		/* NS */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* EX */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* SY */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* IS */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* PR */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, IBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK },
+		/* PO */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* NU */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* AL */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* ID */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* IN */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* HY */ { DBK, PBK, PBK, IBK, DBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* BA */ { DBK, PBK, PBK, IBK, DBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* BB */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK },
+		/* B2 */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, IBK, IBK, DBK, PBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* ZW */ { DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK, PBK, DBK, DBK, DBK, DBK, DBK, DBK, DBK },
+		/* CM */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, DBK, IBK, IBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, DBK },
+		/* WJ */ { IBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, IBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, IBK },
+		/* H2 */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, IBK, IBK },
+		/* H3 */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, IBK },
+		/* JL */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, IBK, IBK, IBK, IBK, DBK },
+		/* JV */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, IBK, IBK },
+		/* JT */ { DBK, PBK, PBK, IBK, IBK, IBK, PBK, PBK, PBK, DBK, IBK, DBK, DBK, DBK, IBK, IBK, IBK, DBK, DBK, PBK, CIB, PBK, DBK, DBK, DBK, DBK, IBK },
 	};
 
 	uint8_t ch = static_cast<uint8_t>(*text);
@@ -415,10 +433,10 @@ std::string::const_iterator nextLineBreak(std::string::const_iterator text, std:
 	return text;
 }
 
-std::vector<std::string> wrapLine(const std::string &text, size_t width)
+std::vector<std::string> wrapLine(const std::string &text, std::size_t width)
 {
 	std::vector<std::string> result;
-	std::vector<size_t> offsets = {0};
+	std::vector<std::size_t> offsets = { 0 };
 
 	auto b = text.begin();
 	while (b != text.end())
@@ -430,18 +448,18 @@ std::vector<std::string> wrapLine(const std::string &text, size_t width)
 		b = e;
 	}
 
-	size_t count = offsets.size() - 1;
+	std::size_t count = offsets.size() - 1;
 
-	std::vector<size_t> minima(count + 1, 1000000);
+	std::vector<std::size_t> minima(count + 1, 1000000);
 	minima[0] = 0;
-	std::vector<size_t> breaks(count + 1, 0);
+	std::vector<std::size_t> breaks(count + 1, 0);
 
-	for (size_t i = 0; i < count; ++i)
+	for (std::size_t i = 0; i < count; ++i)
 	{
-		size_t j = i + 1;
+		std::size_t j = i + 1;
 		while (j <= count)
 		{
-			size_t w = offsets[j] - offsets[i];
+			std::size_t w = offsets[j] - offsets[i];
 
 			if (w > width)
 				break;
@@ -449,7 +467,7 @@ std::vector<std::string> wrapLine(const std::string &text, size_t width)
 			while (w > 0 and isspace(text[offsets[i] + w - 1]))
 				--w;
 
-			size_t cost = minima[i];
+			std::size_t cost = minima[i];
 			if (j < count) // last line may be shorter
 				cost += (width - w) * (width - w);
 
@@ -463,10 +481,10 @@ std::vector<std::string> wrapLine(const std::string &text, size_t width)
 		}
 	}
 
-	size_t j = count;
+	std::size_t j = count;
 	while (j > 0)
 	{
-		size_t i = breaks[j];
+		std::size_t i = breaks[j];
 		result.push_back(text.substr(offsets[i], offsets[j] - offsets[i]));
 		j = i;
 	}
@@ -476,7 +494,7 @@ std::vector<std::string> wrapLine(const std::string &text, size_t width)
 	return result;
 }
 
-std::vector<std::string> word_wrap(const std::string &text, size_t width)
+std::vector<std::string> word_wrap(const std::string &text, std::size_t width)
 {
 	std::vector<std::string> result;
 	for (auto p : cif::split<std::string>(text, "\n"))

src/utilities.cpp

@@ -63,9 +63,9 @@ std::string get_version_nr()
 
 // --------------------------------------------------------------------
 
-#ifdef _WIN32
+#if defined(_WIN32) or defined(__MINGW32__)
 }
-#include <Windows.h>
+#include <windows.h>
 #include <libloaderapi.h>
 #include <wincon.h>
 
@@ -215,7 +215,7 @@ const char* kSpinner[] = {
 	 ".", "o", "O", "0", "@", "*", " "
 };
 
-const size_t kSpinnerCount = sizeof(kSpinner) / sizeof(char*);
+const std::size_t kSpinnerCount = sizeof(kSpinner) / sizeof(char*);
 
 const int kSpinnerTimeInterval = 100;
 
@@ -235,7 +235,7 @@ void progress_bar_impl::print_progress()
 	float progress = static_cast<float>(m_consumed) / m_max_value;
 	
 	if (width < kMinBarWidth)
-		std::cout << (100 * progress) << '%' << std::endl;
+		std::cout << (100 * progress) << "%\n";
 	else
 	{
 		uint32_t bar_width = 7 * width / 10;
@@ -329,7 +329,7 @@ void progress_bar_impl::print_done()
 	if (msg.length() < width)
 		msg += std::string(width - msg.length(), ' ');
 
-	std::cout << '\r' << msg << std::endl;
+	std::cout << '\r' << msg << '\n';
 }
 
 progress_bar::progress_bar(int64_t inMax, const std::string &inAction)
@@ -877,6 +877,21 @@ class resource_pool
 
 resource_pool::resource_pool()
 {
+	// directories are searched in reverse order
+
+	// As a last resort, try the location that might have been
+	// used during installation, works only when running on an
+	// OS with a proc file system.
+
+	std::error_code ec;
+	if (auto exefile = fs::read_symlink("/proc/self/exe", ec); not ec and exefile.parent_path().filename() == "bin")
+	{
+		auto install_prefix = exefile.parent_path().parent_path();
+		auto data_dir = install_prefix / "share" / "libcifpp";
+		if (fs::exists(data_dir, ec))
+			pushDir(data_dir);
+	}
+
 #if defined(DATA_DIR)
 	pushDir(DATA_DIR);
 #endif

src/validate.cpp

@@ -25,6 +25,7 @@
  */
 
 #include "cif++/validate.hpp"
+#include "cif++/category.hpp"
 #include "cif++/dictionary_parser.hpp"
 #include "cif++/gzio.hpp"
 #include "cif++/utilities.hpp"
@@ -39,16 +40,33 @@
 // the code will use boost::regex instead.
 
 #if USE_BOOST_REGEX
-#include <boost/regex.hpp>
+# include <boost/regex.hpp>
 using boost::regex;
 #else
-#include <regex>
+# include <regex>
 using std::regex;
 #endif
 
 namespace cif
 {
 
+validation_exception::validation_exception(std::error_code ec)
+	: runtime_error(ec.message())
+{
+}
+
+validation_exception::validation_exception(std::error_code ec, std::string_view category)
+	: runtime_error((ec.message() + "; category: ").append(category))
+{
+}
+
+validation_exception::validation_exception(std::error_code ec, std::string_view category, std::string_view item)
+	: runtime_error((ec.message() + "; category: ").append(category).append("; item: ").append(item))
+{
+}
+
+// --------------------------------------------------------------------
+
 struct regex_impl : public regex
 {
 	regex_impl(std::string_view rx)
@@ -57,21 +75,12 @@ struct regex_impl : public regex
 	}
 };
 
-validation_error::validation_error(const std::string &msg)
-	: m_msg(msg)
-{
-}
-
-validation_error::validation_error(const std::string &cat, const std::string &item, const std::string &msg)
-	: m_msg("When validating _" + cat + '.' + item + ": " + msg)
-{
-}
-
 // --------------------------------------------------------------------
 
-DDL_PrimitiveType map_to_primitive_type(std::string_view s)
+DDL_PrimitiveType map_to_primitive_type(std::string_view s, std::error_code &ec) noexcept
 {
-	DDL_PrimitiveType result;
+	ec = {};
+	DDL_PrimitiveType result = DDL_PrimitiveType::Char;
 	if (iequals(s, "char"))
 		result = DDL_PrimitiveType::Char;
 	else if (iequals(s, "uchar"))
@@ -79,7 +88,16 @@ DDL_PrimitiveType map_to_primitive_type(std::string_view s)
 	else if (iequals(s, "numb"))
 		result = DDL_PrimitiveType::Numb;
 	else
-		throw validation_error("Not a known primitive type");
+		ec = make_error_code(validation_error::not_a_known_primitive_type);
+	return result;
+}
+
+DDL_PrimitiveType map_to_primitive_type(std::string_view s)
+{
+	std::error_code ec;
+	auto result = map_to_primitive_type(s, ec);
+	if (ec)
+		throw std::system_error(ec, std::string{ s });
 	return result;
 }
 
@@ -92,9 +110,15 @@ type_validator::type_validator(std::string_view name, DDL_PrimitiveType type, st
 {
 }
 
+type_validator::type_validator(const type_validator &tv)
+	: m_name(tv.m_name)
+	, m_primitive_type(tv.m_primitive_type)
+	, m_rx(tv.m_rx)
+{
+}
+
 type_validator::~type_validator()
 {
-	delete m_rx;
 }
 
 int type_validator::compare(std::string_view a, std::string_view b) const
@@ -121,7 +145,7 @@ int type_validator::compare(std::string_view a, std::string_view b) const
 				ra = selected_charconv<double>::from_chars(a.data(), a.data() + a.length(), da);
 				rb = selected_charconv<double>::from_chars(b.data(), b.data() + b.length(), db);
 
-				if (ra.ec == std::errc() and rb.ec == std::errc())
+				if (not(bool) ra.ec and not(bool) rb.ec)
 				{
 					auto d = da - db;
 					if (std::abs(d) > std::numeric_limits<double>::epsilon())
@@ -132,7 +156,7 @@ int type_validator::compare(std::string_view a, std::string_view b) const
 							result = -1;
 					}
 				}
-				else if (ra.ec == std::errc())
+				else if ((bool)ra.ec)
 					result = 1;
 				else
 					result = -1;
@@ -196,68 +220,100 @@ int type_validator::compare(std::string_view a, std::string_view b) const
 
 // --------------------------------------------------------------------
 
-// void ValidateItem::addLinked(ValidateItem* parent, const std::string& parentItem, const std::string& childItem)
-//{
-////	if (mParent != nullptr and VERBOSE)
-////		cerr << "replacing parent in " << mCategory->m_name << " from " << mParent->mCategory->m_name << " to " << parent->mCategory->m_name << endl;
-////	mParent = parent;
-//
-//	if (m_type == nullptr and parent != nullptr)
-//		m_type = parent->m_type;
-//
-//	if (parent != nullptr)
-//	{
-//		mLinked.push_back({parent, parentItem, childItem});
-//
-//		parent->mChildren.insert(this);
-////
-////		if (mCategory->mKeys == std::vector<std::string>{mTag})
-////			parent->mForeignKeys.insert(this);
-//	}
-//}
-
 void item_validator::operator()(std::string_view value) const
 {
+	std::error_code ec;
+	if (not validate_value(value, ec))
+		throw std::system_error(ec, std::string{ value } + " does not match rx for " + m_item_name);
+}
+
+bool item_validator::validate_value(std::string_view value, std::error_code &ec) const noexcept
+{
+	ec.clear();
+
 	if (not value.empty() and value != "?" and value != ".")
 	{
 		if (m_type != nullptr and not regex_match(value.begin(), value.end(), *m_type->m_rx))
-			throw validation_error(m_category->m_name, m_tag, "Value '" + std::string{ value } + "' does not match type expression for type " + m_type->m_name);
-
-		if (not m_enums.empty())
-		{
-			if (m_enums.count(std::string{ value }) == 0)
-				throw validation_error(m_category->m_name, m_tag, "Value '" + std::string{ value } + "' is not in the list of allowed values");
-		}
+			ec = make_error_code(validation_error::value_does_not_match_rx);
+		else if (not m_enums.empty() and m_enums.count(std::string{ value }) == 0)
+			ec = make_error_code(validation_error::value_is_not_in_enumeration_list);
 	}
+
+	return not(bool) ec;
 }
 
 // --------------------------------------------------------------------
 
-void category_validator::addItemValidator(item_validator &&v)
+void category_validator::add_item_validator(item_validator &&v)
 {
 	if (v.m_mandatory)
-		m_mandatory_fields.insert(v.m_tag);
+		m_mandatory_items.insert(v.m_item_name);
 
-	v.m_category = this;
+	v.m_category = m_name;
 
 	auto r = m_item_validators.insert(std::move(v));
 	if (not r.second and VERBOSE >= 4)
-		std::cout << "Could not add validator for item " << v.m_tag << " to category " << m_name << '\n';
+		std::cout << "Could not add validator for item " << v.m_item_name << " to category " << m_name << '\n';
 }
 
-const item_validator *category_validator::get_validator_for_item(std::string_view tag) const
+const item_validator *category_validator::get_validator_for_item(std::string_view item_name) const
 {
 	const item_validator *result = nullptr;
-	auto i = m_item_validators.find(item_validator{ std::string(tag) });
+	auto i = m_item_validators.find(item_validator{ std::string(item_name) });
 	if (i != m_item_validators.end())
 		result = &*i;
 	else if (VERBOSE > 4)
-		std::cout << "No validator for tag " << tag << '\n';
+		std::cout << "No validator for item " << item_name << '\n';
+	return result;
+}
+
+const item_validator *category_validator::get_validator_for_aliased_item(std::string_view item_name) const
+{
+	const item_validator *result = nullptr;
+
+	for (auto &iv : m_item_validators)
+	{
+		for (auto &ai : iv.m_aliases)
+		{
+			const auto &[cat, name] = split_item_name(ai.m_name);
+			if (iequals(name, item_name) and iequals(cat, m_name))
+			{
+				result = &iv;
+				break;
+			}
+		}
+		if (result)
+			break;
+	}
+
 	return result;
 }
 
 // --------------------------------------------------------------------
 
+validator::validator(const validator &rhs)
+	: m_audit_conform(rhs.m_audit_conform)
+	, m_strict(rhs.m_strict)
+	, m_type_validators(rhs.m_type_validators)
+	, m_category_validators(rhs.m_category_validators)
+	, m_link_validators(rhs.m_link_validators)
+{
+}
+
+void swap(validator &a, validator &b) noexcept
+{
+	std::swap(a.m_audit_conform, b.m_audit_conform);
+	std::swap(a.m_strict, b.m_strict);
+	std::swap(a.m_type_validators, b.m_type_validators);
+	std::swap(a.m_category_validators, b.m_category_validators);
+	std::swap(a.m_link_validators, b.m_link_validators);
+}
+
+void validator::parse(std::istream &is)
+{
+	parse_dictionary(*this, is);
+}
+
 void validator::add_type_validator(type_validator &&v)
 {
 	auto r = m_type_validators.insert(std::move(v));
@@ -295,19 +351,19 @@ const category_validator *validator::get_validator_for_category(std::string_view
 	return result;
 }
 
-item_validator *validator::get_validator_for_item(std::string_view tag) const
+item_validator *validator::get_validator_for_item(std::string_view item_name) const
 {
 	item_validator *result = nullptr;
 
 	std::string cat, item;
-	std::tie(cat, item) = split_tag_name(tag);
+	std::tie(cat, item) = split_item_name(item_name);
 
 	auto *cv = get_validator_for_category(cat);
 	if (cv != nullptr)
 		result = const_cast<item_validator *>(cv->get_validator_for_item(item));
 
 	if (result == nullptr and VERBOSE > 4)
-		std::cout << "No validator for item " << tag << '\n';
+		std::cout << "No validator for item " << item_name << '\n';
 
 	return result;
 }
@@ -327,16 +383,16 @@ void validator::add_link_validator(link_validator &&v)
 	if (ccv == nullptr)
 		throw std::runtime_error("unknown child category " + v.m_child_category);
 
-	for (size_t i = 0; i < v.m_parent_keys.size(); ++i)
+	for (std::size_t i = 0; i < v.m_parent_keys.size(); ++i)
 	{
 		auto piv = pcv->get_validator_for_item(v.m_parent_keys[i]);
 
 		if (piv == nullptr)
-			throw std::runtime_error("unknown parent tag _" + v.m_parent_category + '.' + v.m_parent_keys[i]);
+			throw std::runtime_error("unknown parent item _" + v.m_parent_category + '.' + v.m_parent_keys[i]);
 
 		auto civ = ccv->get_validator_for_item(v.m_child_keys[i]);
 		if (civ == nullptr)
-			throw std::runtime_error("unknown child tag _" + v.m_child_category + '.' + v.m_child_keys[i]);
+			throw std::runtime_error("unknown child item _" + v.m_child_category + '.' + v.m_child_keys[i]);
 
 		if (civ->m_type == nullptr and piv->m_type != nullptr)
 			const_cast<item_validator *>(civ)->m_type = piv->m_type;
@@ -351,7 +407,7 @@ std::vector<const link_validator *> validator::get_links_for_parent(std::string_
 
 	for (auto &l : m_link_validators)
 	{
-		if (l.m_parent_category == category)
+		if (iequals(l.m_parent_category, category))
 			result.push_back(&l);
 	}
 
@@ -364,19 +420,72 @@ std::vector<const link_validator *> validator::get_links_for_child(std::string_v
 
 	for (auto &l : m_link_validators)
 	{
-		if (l.m_child_category == category)
+		if (iequals(l.m_child_category, category))
 			result.push_back(&l);
 	}
 
 	return result;
 }
 
-void validator::report_error(const std::string &msg, bool fatal) const
+void validator::report_error(std::error_code ec, bool fatal) const
 {
 	if (m_strict or fatal)
-		throw validation_error(msg);
+		throw validation_exception(ec);
 	else if (VERBOSE > 0)
-		std::cerr << msg << '\n';
+		std::cerr << ec.message() << '\n';
+}
+
+void validator::report_error(std::error_code ec, std::string_view category,
+	std::string_view item, bool fatal) const
+{
+	auto ex = item.empty() ? validation_exception(ec, category) : validation_exception(ec, category, item);
+
+	if (m_strict or fatal)
+		throw ex;
+	else if (VERBOSE > 0)
+		std::cerr << ex.what() << '\n';
+}
+
+void validator::fill_audit_conform(category &audit_conform) const
+{
+	audit_conform.clear();
+	audit_conform.emplace(m_audit_conform.begin(), m_audit_conform.end());
+}
+
+bool validator::matches_audit_conform(const category &audit_conform) const
+{
+	if (audit_conform.empty())
+		return false;
+
+	auto ai = m_audit_conform.begin();
+	auto bi = audit_conform.begin();
+
+	while (ai != m_audit_conform.end() and bi != audit_conform.end())
+	{
+		const auto &[name_a, version_a] = ai->get<std::string, std::optional<std::string>>("dict_name", "dict_version");
+		const auto &[name_b, version_b] = bi->get<std::string, std::optional<std::string>>("dict_name", "dict_version");
+
+		++ai;
+		++bi;
+
+		if (name_a != name_b)
+			return false;
+
+		if (not version_b.has_value() or not version_a.has_value())
+			continue;
+
+		if (validator_factory::check_version(name_a, *version_b, *version_a) == false)
+			return false;
+	}
+
+	return ai == m_audit_conform.end() and bi == audit_conform.end();
+}
+
+void validator::append_audit_conform(const std::string &name, const std::optional<std::string> &version)
+{
+	m_audit_conform.emplace({ //
+		{ "dict_name", name },
+		{ "dict_version", version } });
 }
 
 // --------------------------------------------------------------------
@@ -387,101 +496,119 @@ validator_factory &validator_factory::instance()
 	return s_instance;
 }
 
-const validator &validator_factory::operator[](std::string_view dictionary_name)
+const validator &validator_factory::get(std::string_view dictionary_name)
 {
-	try
-	{
-		std::lock_guard lock(m_mutex);
+	category audit_conform("audit_conform");
+	for (auto part : cif::split(dictionary_name, ";", true))
+		audit_conform.emplace({ { "dict_name", part } });
 
-		for (auto &validator : m_validators)
-		{
-			if (iequals(validator.name(), dictionary_name))
-				return validator;
-		}
-
-		// not found, try to see if it helps if we tweak the name a little
-
-		// too bad clang version 10 did not have a constructor for std::filesystem::path that accepts a std::string_view
-		std::filesystem::path dictionary(dictionary_name.data(), dictionary_name.data() + dictionary_name.length());
-
-		if (dictionary.extension() != ".dic")
-		{
-			auto dict_name = dictionary.filename().string() + ".dic";
-
-			for (auto &validator : m_validators)
-			{
-				if (iequals(validator.name(), dict_name))
-					return validator;
-			}
-		}
-
-		// not found, add it
-		auto data = load_resource(dictionary_name);
-
-		if (not data and dictionary.extension().string() != ".dic")
-			data = load_resource(dictionary.parent_path() / (dictionary.filename().string() + ".dic"));
-
-		if (data)
-			construct_validator(dictionary_name, *data);
-		else
-		{
-			std::error_code ec;
-
-			// might be a compressed dictionary on disk
-			std::filesystem::path p = dictionary;
-			if (p.extension() == ".dic")
-				p = p.parent_path() / (p.filename().string() + ".gz");
-			else
-				p = p.parent_path() / (p.filename().string() + ".dic.gz");
-
-#if defined(CACHE_DIR) or defined(DATA_DIR)
-			if (not std::filesystem::exists(p, ec) or ec)
-			{
-				for (const char *dir : {
-#if defined(CACHE_DIR)
-						 CACHE_DIR,
-#endif
-#if defined(DATA_DIR)
-							 DATA_DIR
-#endif
-					 })
-				{
-					auto p2 = std::filesystem::path(dir) / p;
-					if (std::filesystem::exists(p2, ec) and not ec)
-					{
-						swap(p, p2);
-						break;
-					}
-				}
-			}
-#endif
-
-			if (std::filesystem::exists(p, ec) and not ec)
-			{
-				gzio::ifstream in(p);
-
-				if (not in.is_open())
-					throw std::runtime_error("Could not open dictionary (" + p.string() + ")");
-
-				construct_validator(dictionary_name, in);
-			}
-			else
-				throw std::runtime_error("Dictionary not found or defined (" + dictionary.string() + ")");
-		}
-
-		return m_validators.back();
-	}
-	catch (const std::exception &ex)
-	{
-		std::string msg = "Error while loading dictionary ";
-		msg += dictionary_name;
-		std::throw_with_nested(std::runtime_error(msg));
-	}
+	return get(audit_conform);
 }
 
-const validator &validator_factory::construct_validator(std::string_view name, std::istream &is)
+const validator &validator_factory::get(const category &audit_conform)
 {
-	return m_validators.emplace_back(parse_dictionary(name, is));
+	if (audit_conform.empty())
+		throw std::runtime_error("Empty audit_conform category, cannot create a validator");
+
+	std::lock_guard lock(m_mutex);
+
+	// Check existing first
+	for (auto &v : m_validators)
+	{
+		if (v.matches_audit_conform(audit_conform))
+			return v;
+	}
+
+	// If the audit conform contains only one record, this is easy
+	if (audit_conform.size() == 1)
+	{
+		const auto &[name, version] = audit_conform.front().get<std::string, std::optional<std::string>>("dict_name", "dict_version");
+		return m_validators.emplace_back(construct_validator(name, version));
+	}
+
+	// A new, merged dictionary
+
+	std::optional<validator> v;
+	for (const auto &[name, version] : audit_conform.rows<std::string, std::optional<std::string>>("dict_name", "dict_version"))
+	{
+		if (not v)
+			v = construct_validator(name, version);
+		else
+		{
+			auto data = load_resource(name);
+			if (not data)
+				throw std::runtime_error("Could not load dictionary " + std::string{ name });
+
+			v->parse(*data);
+		}
+	}
+
+	if (not v)
+		throw std::runtime_error("Missing dictionary information?");
+
+	return m_validators.emplace_back(std::move(*v));
+}
+
+validator validator_factory::construct_validator(std::string_view name, std::optional<std::string> version)
+{
+	auto data = load_resource(name);
+	if (not data)
+		throw std::runtime_error("Could not load dictionary " + std::string{ name });
+
+	validator v;
+	v.parse(*data);
+
+	if (version.has_value() and VERBOSE >= 0 and
+		not v.matches_audit_conform(category{ "audit_conform", //
+			{ { "dict_name", name }, { "dict_version", version } } }))
+	{
+		std::clog << "Invalid dictionary?\n";
+	}
+
+	return v;
+}
+
+bool validator_factory::check_version(std::string_view name, std::string_view expected, std::string_view found)
+{
+	bool result = true;
+	auto el = cif::split(expected, ".");
+	auto fl = cif::split(found, ".");
+
+	auto eli = el.begin();
+	auto fli = fl.begin();
+
+	while (eli != el.end() and fli != fl.end())
+	{
+		int e_int, f_int;
+		if (auto [ptr, ec] = std::from_chars(eli->data(), eli->data() + eli->length(), e_int); ec != std::errc{})
+		{
+			std::clog << "Could not parse requested version string for dictionary " << std::quoted(expected) << "\n";
+			result = false;
+			break;
+		}
+
+		if (auto [ptr, ec] = std::from_chars(fli->data(), fli->data() + fli->length(), f_int); ec != std::errc{})
+		{
+			std::clog << "Could not parse version string in dictionary " << name << " " << std::quoted(found) << "\n";
+			result = false;
+			break;
+		}
+
+		if (f_int > e_int) // newer version, assume this is ok
+			break;
+
+		if (f_int < e_int)
+		{
+			std::clog << "The version in dictionary " << name << " is lower than requested, this may cause validation errors\n";
+			result = false;
+			break;
+		}
+
+		++eli;
+		++fli;
+	}
+
+	return result;
 }
 
 } // namespace cif

test/CMakeLists.txt

@@ -0,0 +1,75 @@
+# We're using the older version 2 of Catch2
+
+if(NOT(Catch2_FOUND OR TARGET Catch2))
+	find_package(Catch2 QUIET)
+
+	if(NOT Catch2_FOUND)
+		include(FetchContent)
+
+		FetchContent_Declare(
+			Catch2
+			GIT_REPOSITORY https://github.com/catchorg/Catch2.git
+			GIT_TAG v2.13.9)
+
+		FetchContent_MakeAvailable(Catch2)
+
+		set(Catch2_VERSION "2.13.9")
+	endif()
+endif()
+
+list(
+	APPEND
+	CIFPP_tests
+	unit-v2
+	unit-3d
+	format
+	model
+	rename-compound
+	sugar
+	spinner
+	# reconstruction
+	validate-pdbx)
+
+add_library(test-main OBJECT "${CMAKE_CURRENT_SOURCE_DIR}/test-main.cpp")
+
+target_link_libraries(test-main cifpp::cifpp Catch2::Catch2)
+
+if("${Catch2_VERSION}" VERSION_LESS 3.0.0)
+	target_compile_definitions(test-main PUBLIC CATCH22=1)
+else()
+	target_compile_definitions(test-main PUBLIC CATCH22=0)
+endif()
+
+foreach(CIFPP_TEST IN LISTS CIFPP_tests)
+	set(CIFPP_TEST "${CIFPP_TEST}-test")
+	set(CIFPP_TEST_SOURCE "${CMAKE_CURRENT_SOURCE_DIR}/${CIFPP_TEST}.cpp")
+
+	add_executable(
+		${CIFPP_TEST} ${CIFPP_TEST_SOURCE} $<TARGET_OBJECTS:test-main>)
+
+	if(${Catch2_VERSION} VERSION_GREATER_EQUAL 3.0.0)
+		target_compile_definitions(${CIFPP_TEST} PUBLIC CATCH22=0)
+	else()
+		target_compile_definitions(${CIFPP_TEST} PUBLIC CATCH22=1)
+	endif()
+
+	target_link_libraries(${CIFPP_TEST} PRIVATE cifpp::cifpp Catch2::Catch2)
+	target_include_directories(${CIFPP_TEST} PRIVATE "${EIGEN_INCLUDE_DIR}")
+
+	if(MSVC)
+		# Specify unwind semantics so that MSVC knowns how to handle exceptions
+		target_compile_options(${CIFPP_TEST} PRIVATE /EHsc)
+	endif()
+
+	add_custom_target(
+		"run-${CIFPP_TEST}"
+		DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch ${CIFPP_TEST})
+
+	add_custom_command(
+		OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/Run${CIFPP_TEST}.touch
+		COMMAND $<TARGET_FILE:${CIFPP_TEST}> --data-dir
+		${CMAKE_CURRENT_SOURCE_DIR})
+
+	add_test(NAME ${CIFPP_TEST} COMMAND $<TARGET_FILE:${CIFPP_TEST}> --data-dir
+		${CMAKE_CURRENT_SOURCE_DIR})
+endforeach()

test/brak.pdb

@@ -0,0 +1,822 @@
+REMARK 001 design 0 N 3 RMSD 1.605
+MODEL       1
+ATOM      1  N   MET A   1     -24.216  -7.571  -1.155  1.00 31.87           N
+ATOM      2  CA  MET A   1     -22.971  -7.756  -0.416  1.00 31.87           C
+ATOM      3  C   MET A   1     -21.814  -7.051  -1.114  1.00 31.87           C
+ATOM      4  CB  MET A   1     -22.656  -9.245  -0.256  1.00 31.87           C
+ATOM      5  O   MET A   1     -21.516  -7.338  -2.275  1.00 31.87           O
+ATOM      6  CG  MET A   1     -22.779  -9.747   1.174  1.00 31.87           C
+ATOM      7  SD  MET A   1     -22.473 -11.551   1.314  1.00 31.87           S
+ATOM      8  CE  MET A   1     -22.597 -11.758   3.112  1.00 31.87           C
+ATOM      9  N   LYS A   2     -21.652  -5.596  -0.909  1.00 33.06           N
+ATOM     10  CA  LYS A   2     -21.035  -4.320  -0.554  1.00 33.06           C
+ATOM     11  C   LYS A   2     -19.531  -4.475  -0.351  1.00 33.06           C
+ATOM     12  CB  LYS A   2     -21.678  -3.747   0.710  1.00 33.06           C
+ATOM     13  O   LYS A   2     -19.087  -5.326   0.423  1.00 33.06           O
+ATOM     14  CG  LYS A   2     -22.957  -2.963   0.453  1.00 33.06           C
+ATOM     15  CD  LYS A   2     -23.454  -2.275   1.717  1.00 33.06           C
+ATOM     16  CE  LYS A   2     -24.810  -1.615   1.500  1.00 33.06           C
+ATOM     17  NZ  LYS A   2     -25.284  -0.906   2.725  1.00 33.06           N
+ATOM     18  N   ILE A   3     -18.889  -4.065  -1.586  1.00 34.22           N
+ATOM     19  CA  ILE A   3     -17.539  -3.550  -1.381  1.00 34.22           C
+ATOM     20  C   ILE A   3     -17.331  -2.297  -2.229  1.00 34.22           C
+ATOM     21  CB  ILE A   3     -16.471  -4.612  -1.721  1.00 34.22           C
+ATOM     22  O   ILE A   3     -17.508  -2.330  -3.449  1.00 34.22           O
+ATOM     23  CG1 ILE A   3     -16.524  -5.766  -0.713  1.00 34.22           C
+ATOM     24  CG2 ILE A   3     -15.075  -3.982  -1.759  1.00 34.22           C
+ATOM     25  CD1 ILE A   3     -15.743  -7.000  -1.142  1.00 34.22           C
+ATOM     26  N   ILE A   4     -17.776  -0.985  -1.831  1.00 40.18           N
+ATOM     27  CA  ILE A   4     -17.255   0.212  -1.181  1.00 40.18           C
+ATOM     28  C   ILE A   4     -16.631   1.136  -2.224  1.00 40.18           C
+ATOM     29  CB  ILE A   4     -16.218  -0.142  -0.091  1.00 40.18           C
+ATOM     30  O   ILE A   4     -15.717   0.736  -2.949  1.00 40.18           O
+ATOM     31  CG1 ILE A   4     -16.844  -1.063   0.963  1.00 40.18           C
+ATOM     32  CG2 ILE A   4     -15.658   1.128   0.555  1.00 40.18           C
+ATOM     33  CD1 ILE A   4     -15.839  -1.662   1.937  1.00 40.18           C
+ATOM     34  N   GLU A   5     -17.325   2.198  -2.769  1.00 38.95           N
+ATOM     35  CA  GLU A   5     -17.243   3.640  -2.553  1.00 38.95           C
+ATOM     36  C   GLU A   5     -15.944   4.019  -1.848  1.00 38.95           C
+ATOM     37  CB  GLU A   5     -18.445   4.131  -1.741  1.00 38.95           C
+ATOM     38  O   GLU A   5     -15.602   3.445  -0.812  1.00 38.95           O
+ATOM     39  CG  GLU A   5     -19.296   5.162  -2.466  1.00 38.95           C
+ATOM     40  CD  GLU A   5     -20.407   5.738  -1.602  1.00 38.95           C
+ATOM     41  OE1 GLU A   5     -20.194   6.791  -0.960  1.00 38.95           O
+ATOM     42  OE2 GLU A   5     -21.500   5.129  -1.566  1.00 38.95           O
+ATOM     43  N   LYS A   6     -14.697   4.048  -2.514  1.00 40.24           N
+ATOM     44  CA  LYS A   6     -13.793   5.173  -2.294  1.00 40.24           C
+ATOM     45  C   LYS A   6     -12.348   4.784  -2.593  1.00 40.24           C
+ATOM     46  CB  LYS A   6     -13.911   5.684  -0.857  1.00 40.24           C
+ATOM     47  O   LYS A   6     -11.769   3.946  -1.899  1.00 40.24           O
+ATOM     48  CG  LYS A   6     -14.799   6.911  -0.707  1.00 40.24           C
+ATOM     49  CD  LYS A   6     -14.696   7.508   0.690  1.00 40.24           C
+ATOM     50  CE  LYS A   6     -15.689   8.645   0.887  1.00 40.24           C
+ATOM     51  NZ  LYS A   6     -15.523   9.301   2.219  1.00 40.24           N
+ATOM     52  N   TYR A   7     -12.096   4.360  -3.877  1.00 55.19           N
+ATOM     53  CA  TYR A   7     -10.695   4.330  -4.282  1.00 55.19           C
+ATOM     54  C   TYR A   7      -9.919   5.478  -3.647  1.00 55.19           C
+ATOM     55  CB  TYR A   7     -10.574   4.398  -5.807  1.00 55.19           C
+ATOM     56  O   TYR A   7     -10.324   6.639  -3.746  1.00 55.19           O
+ATOM     57  CG  TYR A   7     -11.069   3.159  -6.511  1.00 55.19           C
+ATOM     58  CD1 TYR A   7     -10.245   2.047  -6.669  1.00 55.19           C
+ATOM     59  CD2 TYR A   7     -12.361   3.097  -7.021  1.00 55.19           C
+ATOM     60  CE1 TYR A   7     -10.696   0.903  -7.319  1.00 55.19           C
+ATOM     61  CE2 TYR A   7     -12.823   1.958  -7.673  1.00 55.19           C
+ATOM     62  OH  TYR A   7     -12.437  -0.262  -8.461  1.00 55.19           O
+ATOM     63  CZ  TYR A   7     -11.985   0.868  -7.817  1.00 55.19           C
+ATOM     64  N   VAL A   8      -9.308   5.253  -2.484  1.00 55.50           N
+ATOM     65  CA  VAL A   8      -8.469   6.226  -1.792  1.00 55.50           C
+ATOM     66  C   VAL A   8      -7.196   6.476  -2.597  1.00 55.50           C
+ATOM     67  CB  VAL A   8      -8.112   5.754  -0.364  1.00 55.50           C
+ATOM     68  O   VAL A   8      -6.488   5.534  -2.960  1.00 55.50           O
+ATOM     69  CG1 VAL A   8      -7.215   6.774   0.333  1.00 55.50           C
+ATOM     70  CG2 VAL A   8      -9.381   5.509   0.450  1.00 55.50           C
+ATOM     71  N   PHE A   9      -7.225   7.625  -3.250  1.00 66.91           N
+ATOM     72  CA  PHE A   9      -6.004   8.094  -3.895  1.00 66.91           C
+ATOM     73  C   PHE A   9      -4.934   8.414  -2.858  1.00 66.91           C
+ATOM     74  CB  PHE A   9      -6.289   9.330  -4.754  1.00 66.91           C
+ATOM     75  O   PHE A   9      -5.089   9.345  -2.065  1.00 66.91           O
+ATOM     76  CG  PHE A   9      -6.868   9.009  -6.105  1.00 66.91           C
+ATOM     77  CD1 PHE A   9      -6.039   8.797  -7.200  1.00 66.91           C
+ATOM     78  CD2 PHE A   9      -8.243   8.920  -6.281  1.00 66.91           C
+ATOM     79  CE1 PHE A   9      -6.572   8.499  -8.452  1.00 66.91           C
+ATOM     80  CE2 PHE A   9      -8.783   8.623  -7.530  1.00 66.91           C
+ATOM     81  CZ  PHE A   9      -7.946   8.414  -8.614  1.00 66.91           C
+ATOM     82  N   LEU A  10      -4.065   7.388  -2.607  1.00 72.14           N
+ATOM     83  CA  LEU A  10      -2.967   7.542  -1.658  1.00 72.14           C
+ATOM     84  C   LEU A  10      -2.342   8.929  -1.771  1.00 72.14           C
+ATOM     85  CB  LEU A  10      -1.902   6.469  -1.893  1.00 72.14           C
+ATOM     86  O   LEU A  10      -1.903   9.499  -0.770  1.00 72.14           O
+ATOM     87  CG  LEU A  10      -2.222   5.069  -1.365  1.00 72.14           C
+ATOM     88  CD1 LEU A  10      -1.258   4.046  -1.957  1.00 72.14           C
+ATOM     89  CD2 LEU A  10      -2.165   5.045   0.158  1.00 72.14           C
+ATOM     90  N   ALA A  11      -2.498   9.659  -2.947  1.00 69.94           N
+ATOM     91  CA  ALA A  11      -1.847  10.939  -3.211  1.00 69.94           C
+ATOM     92  C   ALA A  11      -2.571  12.080  -2.501  1.00 69.94           C
+ATOM     93  CB  ALA A  11      -1.786  11.206  -4.713  1.00 69.94           C
+ATOM     94  O   ALA A  11      -1.971  13.117  -2.207  1.00 69.94           O
+ATOM     95  N   GLU A  12      -3.713  11.866  -1.974  1.00 76.23           N
+ATOM     96  CA  GLU A  12      -4.520  12.921  -1.368  1.00 76.23           C
+ATOM     97  C   GLU A  12      -4.620  12.741   0.144  1.00 76.23           C
+ATOM     98  CB  GLU A  12      -5.920  12.951  -1.987  1.00 76.23           C
+ATOM     99  O   GLU A  12      -5.178  13.590   0.841  1.00 76.23           O
+ATOM    100  CG  GLU A  12      -5.939  13.391  -3.444  1.00 76.23           C
+ATOM    101  CD  GLU A  12      -7.343  13.548  -4.005  1.00 76.23           C
+ATOM    102  OE1 GLU A  12      -7.904  14.665  -3.935  1.00 76.23           O
+ATOM    103  OE2 GLU A  12      -7.888  12.544  -4.518  1.00 76.23           O
+ATOM    104  N   LEU A  13      -3.986  11.682   0.620  1.00 82.70           N
+ATOM    105  CA  LEU A  13      -4.106  11.386   2.043  1.00 82.70           C
+ATOM    106  C   LEU A  13      -2.951  12.001   2.826  1.00 82.70           C
+ATOM    107  CB  LEU A  13      -4.146   9.873   2.274  1.00 82.70           C
+ATOM    108  O   LEU A  13      -1.826  12.073   2.327  1.00 82.70           O
+ATOM    109  CG  LEU A  13      -5.347   9.129   1.688  1.00 82.70           C
+ATOM    110  CD1 LEU A  13      -5.171   7.623   1.857  1.00 82.70           C
+ATOM    111  CD2 LEU A  13      -6.640   9.598   2.346  1.00 82.70           C
+ATOM    112  N   SER A  14      -3.339  12.631   3.947  1.00 86.03           N
+ATOM    113  CA  SER A  14      -2.328  13.121   4.878  1.00 86.03           C
+ATOM    114  C   SER A  14      -1.680  11.974   5.645  1.00 86.03           C
+ATOM    115  CB  SER A  14      -2.942  14.120   5.859  1.00 86.03           C
+ATOM    116  O   SER A  14      -2.161  10.839   5.599  1.00 86.03           O
+ATOM    117  OG  SER A  14      -3.526  15.211   5.168  1.00 86.03           O
+ATOM    118  N   ASP A  15      -0.488  12.215   6.359  1.00 86.85           N
+ATOM    119  CA  ASP A  15       0.221  11.246   7.189  1.00 86.85           C
+ATOM    120  C   ASP A  15      -0.734  10.542   8.149  1.00 86.85           C
+ATOM    121  CB  ASP A  15       1.345  11.930   7.971  1.00 86.85           C
+ATOM    122  O   ASP A  15      -0.647   9.327   8.340  1.00 86.85           O
+ATOM    123  CG  ASP A  15       2.418  12.521   7.074  1.00 86.85           C
+ATOM    124  OD1 ASP A  15       3.279  11.766   6.575  1.00 86.85           O
+ATOM    125  OD2 ASP A  15       2.403  13.754   6.867  1.00 86.85           O
+ATOM    126  N   GLU A  16      -1.606  11.353   8.835  1.00 86.30           N
+ATOM    127  CA  GLU A  16      -2.590  10.797   9.760  1.00 86.30           C
+ATOM    128  C   GLU A  16      -3.555   9.859   9.041  1.00 86.30           C
+ATOM    129  CB  GLU A  16      -3.366  11.918  10.456  1.00 86.30           C
+ATOM    130  O   GLU A  16      -3.871   8.780   9.545  1.00 86.30           O
+ATOM    131  CG  GLU A  16      -2.547  12.688  11.481  1.00 86.30           C
+ATOM    132  CD  GLU A  16      -3.342  13.770  12.194  1.00 86.30           C
+ATOM    133  OE1 GLU A  16      -3.925  13.489  13.266  1.00 86.30           O
+ATOM    134  OE2 GLU A  16      -3.384  14.908  11.676  1.00 86.30           O
+ATOM    135  N   GLU A  17      -4.022  10.266   7.880  1.00 87.05           N
+ATOM    136  CA  GLU A  17      -4.956   9.466   7.093  1.00 87.05           C
+ATOM    137  C   GLU A  17      -4.305   8.172   6.613  1.00 87.05           C
+ATOM    138  CB  GLU A  17      -5.477  10.268   5.898  1.00 87.05           C
+ATOM    139  O   GLU A  17      -4.937   7.114   6.618  1.00 87.05           O
+ATOM    140  CG  GLU A  17      -6.410  11.407   6.281  1.00 87.05           C
+ATOM    141  CD  GLU A  17      -7.322  11.844   5.146  1.00 87.05           C
+ATOM    142  OE1 GLU A  17      -8.505  11.433   5.125  1.00 87.05           O
+ATOM    143  OE2 GLU A  17      -6.850  12.602   4.270  1.00 87.05           O
+ATOM    144  N   LEU A  18      -3.057   8.282   6.290  1.00 88.16           N
+ATOM    145  CA  LEU A  18      -2.291   7.120   5.855  1.00 88.16           C
+ATOM    146  C   LEU A  18      -2.194   6.084   6.970  1.00 88.16           C
+ATOM    147  CB  LEU A  18      -0.889   7.539   5.407  1.00 88.16           C
+ATOM    148  O   LEU A  18      -2.374   4.888   6.730  1.00 88.16           O
+ATOM    149  CG  LEU A  18      -0.785   8.201   4.032  1.00 88.16           C
+ATOM    150  CD1 LEU A  18       0.627   8.730   3.803  1.00 88.16           C
+ATOM    151  CD2 LEU A  18      -1.179   7.219   2.934  1.00 88.16           C
+ATOM    152  N   LYS A  19      -1.979   6.558   8.141  1.00 87.30           N
+ATOM    153  CA  LYS A  19      -1.908   5.682   9.308  1.00 87.30           C
+ATOM    154  C   LYS A  19      -3.243   4.984   9.553  1.00 87.30           C
+ATOM    155  CB  LYS A  19      -1.495   6.474  10.549  1.00 87.30           C
+ATOM    156  O   LYS A  19      -3.280   3.787   9.843  1.00 87.30           O
+ATOM    157  CG  LYS A  19      -0.007   6.781  10.620  1.00 87.30           C
+ATOM    158  CD  LYS A  19       0.352   7.515  11.906  1.00 87.30           C
+ATOM    159  CE  LYS A  19       1.818   7.927  11.926  1.00 87.30           C
+ATOM    160  NZ  LYS A  19       2.176   8.639  13.189  1.00 87.30           N
+ATOM    161  N   LYS A  20      -4.246   5.781   9.525  1.00 88.15           N
+ATOM    162  CA  LYS A  20      -5.586   5.234   9.715  1.00 88.15           C
+ATOM    163  C   LYS A  20      -5.907   4.185   8.654  1.00 88.15           C
+ATOM    164  CB  LYS A  20      -6.631   6.350   9.682  1.00 88.15           C
+ATOM    165  O   LYS A  20      -6.511   3.153   8.956  1.00 88.15           O
+ATOM    166  CG  LYS A  20      -6.661   7.208  10.937  1.00 88.15           C
+ATOM    167  CD  LYS A  20      -7.772   8.249  10.877  1.00 88.15           C
+ATOM    168  CE  LYS A  20      -7.774   9.138  12.113  1.00 88.15           C
+ATOM    169  NZ  LYS A  20      -8.875  10.146  12.069  1.00 88.15           N
+ATOM    170  N   LEU A  21      -5.444   4.518   7.462  1.00 86.41           N
+ATOM    171  CA  LEU A  21      -5.662   3.611   6.341  1.00 86.41           C
+ATOM    172  C   LEU A  21      -4.974   2.271   6.583  1.00 86.41           C
+ATOM    173  CB  LEU A  21      -5.148   4.234   5.040  1.00 86.41           C
+ATOM    174  O   LEU A  21      -5.577   1.214   6.385  1.00 86.41           O
+ATOM    175  CG  LEU A  21      -5.364   3.417   3.765  1.00 86.41           C
+ATOM    176  CD1 LEU A  21      -6.842   3.400   3.391  1.00 86.41           C
+ATOM    177  CD2 LEU A  21      -4.524   3.976   2.622  1.00 86.41           C
+ATOM    178  N   VAL A  22      -3.737   2.304   6.914  1.00 87.19           N
+ATOM    179  CA  VAL A  22      -2.953   1.109   7.205  1.00 87.19           C
+ATOM    180  C   VAL A  22      -3.627   0.307   8.316  1.00 87.19           C
+ATOM    181  CB  VAL A  22      -1.504   1.464   7.609  1.00 87.19           C
+ATOM    182  O   VAL A  22      -3.719  -0.921   8.236  1.00 87.19           O
+ATOM    183  CG1 VAL A  22      -0.752   0.218   8.073  1.00 87.19           C
+ATOM    184  CG2 VAL A  22      -0.774   2.130   6.444  1.00 87.19           C
+ATOM    185  N   GLU A  23      -4.070   0.928   9.305  1.00 88.34           N
+ATOM    186  CA  GLU A  23      -4.790   0.285  10.400  1.00 88.34           C
+ATOM    187  C   GLU A  23      -6.050  -0.414   9.897  1.00 88.34           C
+ATOM    188  CB  GLU A  23      -5.151   1.308  11.480  1.00 88.34           C
+ATOM    189  O   GLU A  23      -6.364  -1.525  10.328  1.00 88.34           O
+ATOM    190  CG  GLU A  23      -3.959   1.792  12.292  1.00 88.34           C
+ATOM    191  CD  GLU A  23      -4.356   2.595  13.521  1.00 88.34           C
+ATOM    192  OE1 GLU A  23      -4.486   2.004  14.616  1.00 88.34           O
+ATOM    193  OE2 GLU A  23      -4.539   3.826  13.386  1.00 88.34           O
+ATOM    194  N   GLU A  24      -6.671   0.256   9.129  1.00 87.82           N
+ATOM    195  CA  GLU A  24      -7.883  -0.315   8.549  1.00 87.82           C
+ATOM    196  C   GLU A  24      -7.569  -1.568   7.737  1.00 87.82           C
+ATOM    197  CB  GLU A  24      -8.595   0.717   7.670  1.00 87.82           C
+ATOM    198  O   GLU A  24      -8.334  -2.535   7.758  1.00 87.82           O
+ATOM    199  CG  GLU A  24      -9.372   1.763   8.456  1.00 87.82           C
+ATOM    200  CD  GLU A  24     -10.598   1.200   9.157  1.00 87.82           C
+ATOM    201  OE1 GLU A  24     -10.544   0.974  10.387  1.00 87.82           O
+ATOM    202  OE2 GLU A  24     -11.621   0.982   8.469  1.00 87.82           O
+ATOM    203  N   TRP A  25      -6.452  -1.421   6.925  1.00 87.98           N
+ATOM    204  CA  TRP A  25      -6.008  -2.576   6.152  1.00 87.98           C
+ATOM    205  C   TRP A  25      -5.804  -3.789   7.054  1.00 87.98           C
+ATOM    206  CB  TRP A  25      -4.712  -2.256   5.403  1.00 87.98           C
+ATOM    207  O   TRP A  25      -6.237  -4.895   6.724  1.00 87.98           O
+ATOM    208  CG  TRP A  25      -4.867  -1.219   4.332  1.00 87.98           C
+ATOM    209  CD1 TRP A  25      -6.030  -0.819   3.734  1.00 87.98           C
+ATOM    210  CD2 TRP A  25      -3.820  -0.453   3.727  1.00 87.98           C
+ATOM    211  CE2 TRP A  25      -4.422   0.394   2.770  1.00 87.98           C
+ATOM    212  CE3 TRP A  25      -2.431  -0.399   3.902  1.00 87.98           C
+ATOM    213  NE1 TRP A  25      -5.769   0.151   2.794  1.00 87.98           N
+ATOM    214  CH2 TRP A  25      -2.324   1.317   2.182  1.00 87.98           C
+ATOM    215  CZ2 TRP A  25      -3.681   1.285   1.990  1.00 87.98           C
+ATOM    216  CZ3 TRP A  25      -1.695   0.488   3.125  1.00 87.98           C
+ATOM    217  N   ILE A  26      -5.164  -3.521   8.121  1.00 86.80           N
+ATOM    218  CA  ILE A  26      -4.842  -4.578   9.074  1.00 86.80           C
+ATOM    219  C   ILE A  26      -6.123  -5.095   9.724  1.00 86.80           C
+ATOM    220  CB  ILE A  26      -3.855  -4.082  10.155  1.00 86.80           C
+ATOM    221  O   ILE A  26      -6.287  -6.302   9.913  1.00 86.80           O
+ATOM    222  CG1 ILE A  26      -2.511  -3.706   9.519  1.00 86.80           C
+ATOM    223  CG2 ILE A  26      -3.667  -5.144  11.243  1.00 86.80           C
+ATOM    224  CD1 ILE A  26      -1.549  -3.010  10.471  1.00 86.80           C
+ATOM    225  N   LYS A  27      -7.085  -4.130  10.074  1.00 88.23           N
+ATOM    226  CA  LYS A  27      -8.358  -4.482  10.697  1.00 88.23           C
+ATOM    227  C   LYS A  27      -9.231  -5.292   9.743  1.00 88.23           C
+ATOM    228  CB  LYS A  27      -9.101  -3.224  11.147  1.00 88.23           C
+ATOM    229  O   LYS A  27      -9.857  -6.273  10.148  1.00 88.23           O
+ATOM    230  CG  LYS A  27     -10.280  -3.498  12.070  1.00 88.23           C
+ATOM    231  CD  LYS A  27     -10.890  -2.206  12.597  1.00 88.23           C
+ATOM    232  CE  LYS A  27     -12.096  -2.477  13.486  1.00 88.23           C
+ATOM    233  NZ  LYS A  27     -12.726  -1.212  13.967  1.00 88.23           N
+ATOM    234  N   SER A  28      -9.257  -4.866   8.486  1.00 88.60           N
+ATOM    235  CA  SER A  28     -10.097  -5.462   7.453  1.00 88.60           C
+ATOM    236  C   SER A  28      -9.499  -6.767   6.939  1.00 88.60           C
+ATOM    237  CB  SER A  28     -10.292  -4.488   6.290  1.00 88.60           C
+ATOM    238  O   SER A  28     -10.208  -7.598   6.366  1.00 88.60           O
+ATOM    239  OG  SER A  28     -11.021  -3.347   6.707  1.00 88.60           O
+ATOM    240  N   LYS A  29      -8.274  -7.060   7.266  1.00 87.22           N
+ATOM    241  CA  LYS A  29      -7.552  -8.279   6.911  1.00 87.22           C
+ATOM    242  C   LYS A  29      -7.546  -8.493   5.400  1.00 87.22           C
+ATOM    243  CB  LYS A  29      -8.169  -9.491   7.609  1.00 87.22           C
+ATOM    244  O   LYS A  29      -7.336  -9.612   4.927  1.00 87.22           O
+ATOM    245  CG  LYS A  29      -7.958  -9.511   9.116  1.00 87.22           C
+ATOM    246  CD  LYS A  29      -8.508 -10.787   9.741  1.00 87.22           C
+ATOM    247  CE  LYS A  29      -8.322 -10.795  11.252  1.00 87.22           C
+ATOM    248  NZ  LYS A  29      -8.836 -12.056  11.866  1.00 87.22           N
+ATOM    249  N   GLU A  30      -7.995  -7.561   4.711  1.00 90.12           N
+ATOM    250  CA  GLU A  30      -7.955  -7.620   3.253  1.00 90.12           C
+ATOM    251  C   GLU A  30      -7.715  -6.239   2.650  1.00 90.12           C
+ATOM    252  CB  GLU A  30      -9.254  -8.215   2.703  1.00 90.12           C
+ATOM    253  O   GLU A  30      -8.286  -5.248   3.110  1.00 90.12           O
+ATOM    254  CG  GLU A  30      -9.273  -8.357   1.188  1.00 90.12           C
+ATOM    255  CD  GLU A  30     -10.542  -9.008   0.662  1.00 90.12           C
+ATOM    256  OE1 GLU A  30     -11.585  -8.321   0.575  1.00 90.12           O
+ATOM    257  OE2 GLU A  30     -10.494 -10.215   0.335  1.00 90.12           O
+ATOM    258  N   VAL A  31      -6.835  -6.090   1.610  1.00 86.60           N
+ATOM    259  CA  VAL A  31      -6.583  -4.828   0.922  1.00 86.60           C
+ATOM    260  C   VAL A  31      -6.313  -5.090  -0.558  1.00 86.60           C
+ATOM    261  CB  VAL A  31      -5.397  -4.064   1.553  1.00 86.60           C
+ATOM    262  O   VAL A  31      -5.684  -6.090  -0.912  1.00 86.60           O
+ATOM    263  CG1 VAL A  31      -4.102  -4.859   1.404  1.00 86.60           C
+ATOM    264  CG2 VAL A  31      -5.255  -2.682   0.919  1.00 86.60           C
+ATOM    265  N   THR A  32      -6.886  -4.281  -1.455  1.00 86.60           N
+ATOM    266  CA  THR A  32      -6.648  -4.386  -2.890  1.00 86.60           C
+ATOM    267  C   THR A  32      -5.875  -3.173  -3.400  1.00 86.60           C
+ATOM    268  CB  THR A  32      -7.971  -4.518  -3.667  1.00 86.60           C
+ATOM    269  O   THR A  32      -6.311  -2.033  -3.224  1.00 86.60           O
+ATOM    270  CG2 THR A  32      -7.715  -4.710  -5.159  1.00 86.60           C
+ATOM    271  OG1 THR A  32      -8.700  -5.647  -3.170  1.00 86.60           O
+ATOM    272  N   PHE A  33      -4.627  -3.379  -3.960  1.00 85.17           N
+ATOM    273  CA  PHE A  33      -3.825  -2.315  -4.552  1.00 85.17           C
+ATOM    274  C   PHE A  33      -4.096  -2.201  -6.048  1.00 85.17           C
+ATOM    275  CB  PHE A  33      -2.333  -2.565  -4.307  1.00 85.17           C
+ATOM    276  O   PHE A  33      -4.048  -3.198  -6.771  1.00 85.17           O
+ATOM    277  CG  PHE A  33      -1.918  -2.397  -2.870  1.00 85.17           C
+ATOM    278  CD1 PHE A  33      -1.696  -1.132  -2.340  1.00 85.17           C
+ATOM    279  CD2 PHE A  33      -1.750  -3.504  -2.050  1.00 85.17           C
+ATOM    280  CE1 PHE A  33      -1.312  -0.973  -1.011  1.00 85.17           C
+ATOM    281  CE2 PHE A  33      -1.366  -3.354  -0.720  1.00 85.17           C
+ATOM    282  CZ  PHE A  33      -1.146  -2.087  -0.203  1.00 85.17           C
+ATOM    283  N   VAL A  34      -4.488  -1.033  -6.377  1.00 79.71           N
+ATOM    284  CA  VAL A  34      -4.738  -0.771  -7.791  1.00 79.71           C
+ATOM    285  C   VAL A  34      -3.582   0.033  -8.380  1.00 79.71           C
+ATOM    286  CB  VAL A  34      -6.072  -0.020  -8.002  1.00 79.71           C
+ATOM    287  O   VAL A  34      -3.285   1.137  -7.917  1.00 79.71           O
+ATOM    288  CG1 VAL A  34      -6.363   0.156  -9.491  1.00 79.71           C
+ATOM    289  CG2 VAL A  34      -7.216  -0.762  -7.314  1.00 79.71           C
+ATOM    290  N   ILE A  35      -2.823  -0.596  -9.337  1.00 77.12           N
+ATOM    291  CA  ILE A  35      -1.721   0.099  -9.993  1.00 77.12           C
+ATOM    292  C   ILE A  35      -2.004   0.218 -11.489  1.00 77.12           C
+ATOM    293  CB  ILE A  35      -0.376  -0.624  -9.757  1.00 77.12           C
+ATOM    294  O   ILE A  35      -2.768  -0.572 -12.047  1.00 77.12           O
+ATOM    295  CG1 ILE A  35      -0.441  -2.059 -10.291  1.00 77.12           C
+ATOM    296  CG2 ILE A  35      -0.007  -0.608  -8.271  1.00 77.12           C
+ATOM    297  CD1 ILE A  35       0.916  -2.740 -10.402  1.00 77.12           C
+ATOM    298  N   SER A  36      -1.599   1.325 -11.947  1.00 72.93           N
+ATOM    299  CA  SER A  36      -1.731   1.517 -13.387  1.00 72.93           C
+ATOM    300  C   SER A  36      -0.484   1.040 -14.125  1.00 72.93           C
+ATOM    301  CB  SER A  36      -1.994   2.988 -13.711  1.00 72.93           C
+ATOM    302  O   SER A  36       0.613   1.040 -13.564  1.00 72.93           O
+ATOM    303  OG  SER A  36      -1.967   3.208 -15.110  1.00 72.93           O
+ATOM    304  N   SER A  37      -0.670   0.403 -15.236  1.00 69.39           N
+ATOM    305  CA  SER A  37       0.426  -0.073 -16.073  1.00 69.39           C
+ATOM    306  C   SER A  37       1.372   1.064 -16.443  1.00 69.39           C
+ATOM    307  CB  SER A  37      -0.115  -0.731 -17.343  1.00 69.39           C
+ATOM    308  O   SER A  37       2.505   0.823 -16.867  1.00 69.39           O
+ATOM    309  OG  SER A  37      -1.045   0.119 -17.992  1.00 69.39           O
+ATOM    310  N   ALA A  38       0.862   2.297 -16.248  1.00 67.39           N
+ATOM    311  CA  ALA A  38       1.656   3.492 -16.525  1.00 67.39           C
+ATOM    312  C   ALA A  38       2.561   3.834 -15.344  1.00 67.39           C
+ATOM    313  CB  ALA A  38       0.745   4.672 -16.853  1.00 67.39           C
+ATOM    314  O   ALA A  38       3.386   4.746 -15.431  1.00 67.39           O
+ATOM    315  N   ASP A  39       2.279   3.071 -14.251  1.00 72.75           N
+ATOM    316  CA  ASP A  39       3.057   3.298 -13.037  1.00 72.75           C
+ATOM    317  C   ASP A  39       4.501   2.833 -13.215  1.00 72.75           C
+ATOM    318  CB  ASP A  39       2.417   2.580 -11.847  1.00 72.75           C
+ATOM    319  O   ASP A  39       4.780   1.959 -14.039  1.00 72.75           O
+ATOM    320  CG  ASP A  39       1.183   3.292 -11.320  1.00 72.75           C
+ATOM    321  OD1 ASP A  39       1.293   4.454 -10.874  1.00 72.75           O
+ATOM    322  OD2 ASP A  39       0.091   2.684 -11.348  1.00 72.75           O
+ATOM    323  N   SER A  40       5.475   3.562 -12.768  1.00 72.73           N
+ATOM    324  CA  SER A  40       6.908   3.286 -12.803  1.00 72.73           C
+ATOM    325  C   SER A  40       7.256   2.065 -11.958  1.00 72.73           C
+ATOM    326  CB  SER A  40       7.700   4.499 -12.314  1.00 72.73           C
+ATOM    327  O   SER A  40       6.491   1.677 -11.073  1.00 72.73           O
+ATOM    328  OG  SER A  40       7.410   5.640 -13.101  1.00 72.73           O
+ATOM    329  N   GLU A  41       8.265   1.200 -12.472  1.00 83.34           N
+ATOM    330  CA  GLU A  41       8.802   0.051 -11.749  1.00 83.34           C
+ATOM    331  C   GLU A  41       8.950   0.356 -10.261  1.00 83.34           C
+ATOM    332  CB  GLU A  41      10.152  -0.371 -12.336  1.00 83.34           C
+ATOM    333  O   GLU A  41       8.722  -0.515  -9.418  1.00 83.34           O
+ATOM    334  CG  GLU A  41      10.046  -1.058 -13.689  1.00 83.34           C
+ATOM    335  CD  GLU A  41      11.377  -1.586 -14.200  1.00 83.34           C
+ATOM    336  OE1 GLU A  41      11.690  -2.775 -13.962  1.00 83.34           O
+ATOM    337  OE2 GLU A  41      12.113  -0.805 -14.842  1.00 83.34           O
+ATOM    338  N   GLU A  42       9.164   1.541  -9.996  1.00 85.29           N
+ATOM    339  CA  GLU A  42       9.324   1.965  -8.608  1.00 85.29           C
+ATOM    340  C   GLU A  42       8.026   1.793  -7.825  1.00 85.29           C
+ATOM    341  CB  GLU A  42       9.789   3.422  -8.541  1.00 85.29           C
+ATOM    342  O   GLU A  42       8.031   1.257  -6.715  1.00 85.29           O
+ATOM    343  CG  GLU A  42      10.241   3.861  -7.156  1.00 85.29           C
+ATOM    344  CD  GLU A  42      11.177   5.059  -7.182  1.00 85.29           C
+ATOM    345  OE1 GLU A  42      10.689   6.208  -7.276  1.00 85.29           O
+ATOM    346  OE2 GLU A  42      12.408   4.847  -7.108  1.00 85.29           O
+ATOM    347  N   ILE A  43       6.916   2.343  -8.302  1.00 82.81           N
+ATOM    348  CA  ILE A  43       5.610   2.254  -7.658  1.00 82.81           C
+ATOM    349  C   ILE A  43       5.202   0.789  -7.519  1.00 82.81           C
+ATOM    350  CB  ILE A  43       4.537   3.036  -8.447  1.00 82.81           C
+ATOM    351  O   ILE A  43       4.717   0.370  -6.465  1.00 82.81           O
+ATOM    352  CG1 ILE A  43       4.822   4.541  -8.387  1.00 82.81           C
+ATOM    353  CG2 ILE A  43       3.137   2.722  -7.911  1.00 82.81           C
+ATOM    354  CD1 ILE A  43       3.876   5.384  -9.232  1.00 82.81           C
+ATOM    355  N   LYS A  44       5.549  -0.013  -8.535  1.00 83.23           N
+ATOM    356  CA  LYS A  44       5.294  -1.450  -8.502  1.00 83.23           C
+ATOM    357  C   LYS A  44       6.064  -2.118  -7.366  1.00 83.23           C
+ATOM    358  CB  LYS A  44       5.667  -2.093  -9.838  1.00 83.23           C
+ATOM    359  O   LYS A  44       5.511  -2.944  -6.636  1.00 83.23           O
+ATOM    360  CG  LYS A  44       4.624  -1.902 -10.929  1.00 83.23           C
+ATOM    361  CD  LYS A  44       4.985  -2.679 -12.189  1.00 83.23           C
+ATOM    362  CE  LYS A  44       4.004  -2.398 -13.320  1.00 83.23           C
+ATOM    363  NZ  LYS A  44       4.334  -3.183 -14.547  1.00 83.23           N
+ATOM    364  N   LYS A  45       7.296  -1.791  -7.304  1.00 88.48           N
+ATOM    365  CA  LYS A  45       8.146  -2.345  -6.255  1.00 88.48           C
+ATOM    366  C   LYS A  45       7.628  -1.967  -4.870  1.00 88.48           C
+ATOM    367  CB  LYS A  45       9.589  -1.867  -6.424  1.00 88.48           C
+ATOM    368  O   LYS A  45       7.601  -2.800  -3.962  1.00 88.48           O
+ATOM    369  CG  LYS A  45      10.363  -2.605  -7.506  1.00 88.48           C
+ATOM    370  CD  LYS A  45      11.819  -2.159  -7.554  1.00 88.48           C
+ATOM    371  CE  LYS A  45      12.582  -2.860  -8.670  1.00 88.48           C
+ATOM    372  NZ  LYS A  45      14.014  -2.437  -8.712  1.00 88.48           N
+ATOM    373  N   LEU A  46       7.267  -0.760  -4.707  1.00 90.20           N
+ATOM    374  CA  LEU A  46       6.764  -0.277  -3.426  1.00 90.20           C
+ATOM    375  C   LEU A  46       5.478  -1.001  -3.040  1.00 90.20           C
+ATOM    376  CB  LEU A  46       6.516   1.233  -3.481  1.00 90.20           C
+ATOM    377  O   LEU A  46       5.308  -1.401  -1.886  1.00 90.20           O
+ATOM    378  CG  LEU A  46       7.756   2.126  -3.413  1.00 90.20           C
+ATOM    379  CD1 LEU A  46       7.391   3.567  -3.755  1.00 90.20           C
+ATOM    380  CD2 LEU A  46       8.398   2.045  -2.033  1.00 90.20           C
+ATOM    381  N   VAL A  47       4.634  -1.055  -3.956  1.00 87.72           N
+ATOM    382  CA  VAL A  47       3.355  -1.724  -3.743  1.00 87.72           C
+ATOM    383  C   VAL A  47       3.592  -3.184  -3.363  1.00 87.72           C
+ATOM    384  CB  VAL A  47       2.454  -1.638  -4.995  1.00 87.72           C
+ATOM    385  O   VAL A  47       2.953  -3.705  -2.446  1.00 87.72           O
+ATOM    386  CG1 VAL A  47       1.201  -2.494  -4.819  1.00 87.72           C
+ATOM    387  CG2 VAL A  47       2.077  -0.186  -5.282  1.00 87.72           C
+ATOM    388  N   GLU A  48       4.453  -3.832  -4.059  1.00 89.12           N
+ATOM    389  CA  GLU A  48       4.817  -5.214  -3.761  1.00 89.12           C
+ATOM    390  C   GLU A  48       5.366  -5.347  -2.344  1.00 89.12           C
+ATOM    391  CB  GLU A  48       5.843  -5.729  -4.774  1.00 89.12           C
+ATOM    392  O   GLU A  48       5.015  -6.283  -1.622  1.00 89.12           O
+ATOM    393  CG  GLU A  48       5.260  -6.014  -6.150  1.00 89.12           C
+ATOM    394  CD  GLU A  48       6.211  -6.777  -7.058  1.00 89.12           C
+ATOM    395  OE1 GLU A  48       6.128  -8.025  -7.112  1.00 89.12           O
+ATOM    396  OE2 GLU A  48       7.046  -6.122  -7.721  1.00 89.12           O
+ATOM    397  N   GLU A  49       6.263  -4.525  -2.078  1.00 92.03           N
+ATOM    398  CA  GLU A  49       6.825  -4.532  -0.731  1.00 92.03           C
+ATOM    399  C   GLU A  49       5.738  -4.339   0.322  1.00 92.03           C
+ATOM    400  CB  GLU A  49       7.894  -3.445  -0.589  1.00 92.03           C
+ATOM    401  O   GLU A  49       5.730  -5.026   1.346  1.00 92.03           O
+ATOM    402  CG  GLU A  49       9.203  -3.773  -1.292  1.00 92.03           C
+ATOM    403  CD  GLU A  49      10.340  -2.840  -0.909  1.00 92.03           C
+ATOM    404  OE1 GLU A  49      10.970  -3.054   0.152  1.00 92.03           O
+ATOM    405  OE2 GLU A  49      10.603  -1.886  -1.675  1.00 92.03           O
+ATOM    406  N   ASN A  50       4.950  -3.304   0.106  1.00 90.05           N
+ATOM    407  CA  ASN A  50       3.830  -3.068   1.010  1.00 90.05           C
+ATOM    408  C   ASN A  50       2.960  -4.313   1.161  1.00 90.05           C
+ATOM    409  CB  ASN A  50       2.987  -1.887   0.524  1.00 90.05           C
+ATOM    410  O   ASN A  50       2.539  -4.651   2.269  1.00 90.05           O
+ATOM    411  CG  ASN A  50       3.539  -0.550   0.978  1.00 90.05           C
+ATOM    412  ND2 ASN A  50       4.277   0.116   0.098  1.00 90.05           N
+ATOM    413  OD1 ASN A  50       3.305  -0.120   2.110  1.00 90.05           O
+ATOM    414  N   ALA A  51       2.704  -4.904   0.020  1.00 89.43           N
+ATOM    415  CA  ALA A  51       1.897  -6.121  -0.004  1.00 89.43           C
+ATOM    416  C   ALA A  51       2.538  -7.220   0.839  1.00 89.43           C
+ATOM    417  CB  ALA A  51       1.701  -6.602  -1.439  1.00 89.43           C
+ATOM    418  O   ALA A  51       1.849  -7.920   1.585  1.00 89.43           O
+ATOM    419  N   GLU A  52       3.815  -7.414   0.696  1.00 91.12           N
+ATOM    420  CA  GLU A  52       4.547  -8.437   1.437  1.00 91.12           C
+ATOM    421  C   GLU A  52       4.436  -8.213   2.942  1.00 91.12           C
+ATOM    422  CB  GLU A  52       6.018  -8.457   1.015  1.00 91.12           C
+ATOM    423  O   GLU A  52       4.209  -9.158   3.700  1.00 91.12           O
+ATOM    424  CG  GLU A  52       6.248  -9.005  -0.387  1.00 91.12           C
+ATOM    425  CD  GLU A  52       7.720  -9.166  -0.733  1.00 91.12           C
+ATOM    426  OE1 GLU A  52       8.313 -10.215  -0.392  1.00 91.12           O
+ATOM    427  OE2 GLU A  52       8.285  -8.235  -1.350  1.00 91.12           O
+ATOM    428  N   ILE A  53       4.609  -7.008   3.402  1.00 91.89           N
+ATOM    429  CA  ILE A  53       4.531  -6.669   4.819  1.00 91.89           C
+ATOM    430  C   ILE A  53       3.112  -6.910   5.330  1.00 91.89           C
+ATOM    431  CB  ILE A  53       4.950  -5.204   5.074  1.00 91.89           C
+ATOM    432  O   ILE A  53       2.921  -7.486   6.403  1.00 91.89           O
+ATOM    433  CG1 ILE A  53       6.419  -4.994   4.686  1.00 91.89           C
+ATOM    434  CG2 ILE A  53       4.710  -4.819   6.536  1.00 91.89           C
+ATOM    435  CD1 ILE A  53       6.878  -3.544   4.762  1.00 91.89           C
+ATOM    436  N   LEU A  54       2.220  -6.422   4.598  1.00 90.60           N
+ATOM    437  CA  LEU A  54       0.817  -6.592   4.960  1.00 90.60           C
+ATOM    438  C   LEU A  54       0.454  -8.071   5.048  1.00 90.60           C
+ATOM    439  CB  LEU A  54      -0.087  -5.892   3.942  1.00 90.60           C
+ATOM    440  O   LEU A  54      -0.274  -8.482   5.955  1.00 90.60           O
+ATOM    441  CG  LEU A  54      -0.161  -4.367   4.036  1.00 90.60           C
+ATOM    442  CD1 LEU A  54      -0.837  -3.792   2.797  1.00 90.60           C
+ATOM    443  CD2 LEU A  54      -0.900  -3.944   5.301  1.00 90.60           C
+ATOM    444  N   GLU A  55       0.909  -8.858   4.086  1.00 90.94           N
+ATOM    445  CA  GLU A  55       0.715 -10.305   4.103  1.00 90.94           C
+ATOM    446  C   GLU A  55       1.303 -10.926   5.367  1.00 90.94           C
+ATOM    447  CB  GLU A  55       1.342 -10.946   2.862  1.00 90.94           C
+ATOM    448  O   GLU A  55       0.712 -11.837   5.950  1.00 90.94           O
+ATOM    449  CG  GLU A  55       0.549 -10.716   1.584  1.00 90.94           C
+ATOM    450  CD  GLU A  55       0.996 -11.603   0.432  1.00 90.94           C
+ATOM    451  OE1 GLU A  55       0.436 -12.710   0.266  1.00 90.94           O
+ATOM    452  OE2 GLU A  55       1.915 -11.187  -0.308  1.00 90.94           O
+ATOM    453  N   LYS A  56       2.477 -10.439   5.689  1.00 90.58           N
+ATOM    454  CA  LYS A  56       3.128 -10.914   6.907  1.00 90.58           C
+ATOM    455  C   LYS A  56       2.303 -10.564   8.143  1.00 90.58           C
+ATOM    456  CB  LYS A  56       4.533 -10.324   7.031  1.00 90.58           C
+ATOM    457  O   LYS A  56       2.287 -11.317   9.119  1.00 90.58           O
+ATOM    458  CG  LYS A  56       5.551 -10.945   6.085  1.00 90.58           C
+ATOM    459  CD  LYS A  56       6.949 -10.393   6.327  1.00 90.58           C
+ATOM    460  CE  LYS A  56       7.967 -11.008   5.376  1.00 90.58           C
+ATOM    461  NZ  LYS A  56       9.350 -10.516   5.651  1.00 90.58           N
+ATOM    462  N   LEU A  57       1.666  -9.472   8.081  1.00 89.28           N
+ATOM    463  CA  LEU A  57       0.843  -8.979   9.180  1.00 89.28           C
+ATOM    464  C   LEU A  57      -0.522  -9.661   9.185  1.00 89.28           C
+ATOM    465  CB  LEU A  57       0.668  -7.462   9.080  1.00 89.28           C
+ATOM    466  O   LEU A  57      -1.332  -9.430  10.085  1.00 89.28           O
+ATOM    467  CG  LEU A  57       1.906  -6.615   9.381  1.00 89.28           C
+ATOM    468  CD1 LEU A  57       1.651  -5.157   9.016  1.00 89.28           C
+ATOM    469  CD2 LEU A  57       2.298  -6.744  10.849  1.00 89.28           C
+ATOM    470  N   GLY A  58      -0.801 -10.562   8.254  1.00 89.24           N
+ATOM    471  CA  GLY A  58      -2.043 -11.316   8.202  1.00 89.24           C
+ATOM    472  C   GLY A  58      -3.109 -10.651   7.352  1.00 89.24           C
+ATOM    473  O   GLY A  58      -4.304 -10.868   7.563  1.00 89.24           O
+ATOM    474  N   VAL A  59      -2.742  -9.745   6.559  1.00 90.59           N
+ATOM    475  CA  VAL A  59      -3.658  -9.015   5.689  1.00 90.59           C
+ATOM    476  C   VAL A  59      -3.626  -9.615   4.285  1.00 90.59           C
+ATOM    477  CB  VAL A  59      -3.312  -7.511   5.634  1.00 90.59           C
+ATOM    478  O   VAL A  59      -2.551  -9.854   3.730  1.00 90.59           O
+ATOM    479  CG1 VAL A  59      -4.305  -6.760   4.750  1.00 90.59           C
+ATOM    480  CG2 VAL A  59      -3.290  -6.917   7.042  1.00 90.59           C
+ATOM    481  N   LYS A  60      -4.796 -10.038   3.669  1.00 91.31           N
+ATOM    482  CA  LYS A  60      -4.890 -10.525   2.295  1.00 91.31           C
+ATOM    483  C   LYS A  60      -4.751  -9.380   1.296  1.00 91.31           C
+ATOM    484  CB  LYS A  60      -6.215 -11.256   2.074  1.00 91.31           C
+ATOM    485  O   LYS A  60      -5.554  -8.444   1.300  1.00 91.31           O
+ATOM    486  CG  LYS A  60      -6.280 -12.039   0.771  1.00 91.31           C
+ATOM    487  CD  LYS A  60      -7.562 -12.856   0.673  1.00 91.31           C
+ATOM    488  CE  LYS A  60      -7.618 -13.657  -0.621  1.00 91.31           C
+ATOM    489  NZ  LYS A  60      -8.859 -14.483  -0.707  1.00 91.31           N
+ATOM    490  N   VAL A  61      -3.640  -9.388   0.542  1.00 90.50           N
+ATOM    491  CA  VAL A  61      -3.325  -8.295  -0.373  1.00 90.50           C
+ATOM    492  C   VAL A  61      -3.627  -8.719  -1.808  1.00 90.50           C
+ATOM    493  CB  VAL A  61      -1.849  -7.856  -0.246  1.00 90.50           C
+ATOM    494  O   VAL A  61      -3.177  -9.776  -2.258  1.00 90.50           O
+ATOM    495  CG1 VAL A  61      -1.548  -6.696  -1.192  1.00 90.50           C
+ATOM    496  CG2 VAL A  61      -1.531  -7.470   1.197  1.00 90.50           C
+ATOM    497  N   LYS A  62      -4.464  -7.942  -2.568  1.00 89.89           N
+ATOM    498  CA  LYS A  62      -4.755  -8.135  -3.986  1.00 89.89           C
+ATOM    499  C   LYS A  62      -4.271  -6.948  -4.813  1.00 89.89           C
+ATOM    500  CB  LYS A  62      -6.254  -8.348  -4.202  1.00 89.89           C
+ATOM    501  O   LYS A  62      -4.598  -5.799  -4.510  1.00 89.89           O
+ATOM    502  CG  LYS A  62      -6.615  -8.835  -5.598  1.00 89.89           C
+ATOM    503  CD  LYS A  62      -8.100  -9.156  -5.711  1.00 89.89           C
+ATOM    504  CE  LYS A  62      -8.454  -9.686  -7.094  1.00 89.89           C
+ATOM    505  NZ  LYS A  62      -9.906 -10.018  -7.205  1.00 89.89           N
+ATOM    506  N   VAL A  63      -3.369  -7.174  -5.795  1.00 85.66           N
+ATOM    507  CA  VAL A  63      -2.847  -6.112  -6.649  1.00 85.66           C
+ATOM    508  C   VAL A  63      -3.490  -6.198  -8.032  1.00 85.66           C
+ATOM    509  CB  VAL A  63      -1.309  -6.185  -6.772  1.00 85.66           C
+ATOM    510  O   VAL A  63      -3.359  -7.211  -8.723  1.00 85.66           O
+ATOM    511  CG1 VAL A  63      -0.779  -5.034  -7.625  1.00 85.66           C
+ATOM    512  CG2 VAL A  63      -0.663  -6.171  -5.388  1.00 85.66           C
+ATOM    513  N   VAL A  64      -4.304  -5.230  -8.309  1.00 83.17           N
+ATOM    514  CA  VAL A  64      -5.001  -5.174  -9.589  1.00 83.17           C
+ATOM    515  C   VAL A  64      -4.339  -4.137 -10.494  1.00 83.17           C
+ATOM    516  CB  VAL A  64      -6.499  -4.843  -9.406  1.00 83.17           C
+ATOM    517  O   VAL A  64      -4.094  -3.004 -10.073  1.00 83.17           O
+ATOM    518  CG1 VAL A  64      -7.221  -4.843 -10.753  1.00 83.17           C
+ATOM    519  CG2 VAL A  64      -7.152  -5.836  -8.447  1.00 83.17           C
+ATOM    520  N   GLU A  65      -3.914  -4.576 -11.655  1.00 82.38           N
+ATOM    521  CA  GLU A  65      -3.300  -3.697 -12.646  1.00 82.38           C
+ATOM    522  C   GLU A  65      -4.341  -3.154 -13.621  1.00 82.38           C
+ATOM    523  CB  GLU A  65      -2.198  -4.434 -13.410  1.00 82.38           C
+ATOM    524  O   GLU A  65      -5.007  -3.922 -14.318  1.00 82.38           O
+ATOM    525  CG  GLU A  65      -1.357  -3.531 -14.300  1.00 82.38           C
+ATOM    526  CD  GLU A  65      -0.228  -4.266 -15.005  1.00 82.38           C
+ATOM    527  OE1 GLU A  65      -0.445  -4.784 -16.124  1.00 82.38           O
+ATOM    528  OE2 GLU A  65       0.884  -4.325 -14.433  1.00 82.38           O
+ATOM    529  N   LEU A  66      -4.731  -1.848 -13.511  1.00 73.61           N
+ATOM    530  CA  LEU A  66      -5.704  -1.232 -14.407  1.00 73.61           C
+ATOM    531  C   LEU A  66      -5.031  -0.737 -15.682  1.00 73.61           C
+ATOM    532  CB  LEU A  66      -6.417  -0.072 -13.708  1.00 73.61           C
+ATOM    533  O   LEU A  66      -3.927  -0.189 -15.634  1.00 73.61           O
+ATOM    534  CG  LEU A  66      -7.425  -0.450 -12.622  1.00 73.61           C
+ATOM    535  CD1 LEU A  66      -7.847   0.787 -11.836  1.00 73.61           C
+ATOM    536  CD2 LEU A  66      -8.638  -1.141 -13.234  1.00 73.61           C
+ATOM    537  N   GLY A  67      -5.215  -1.540 -16.831  1.00 61.81           N
+ATOM    538  CA  GLY A  67      -4.761  -1.145 -18.155  1.00 61.81           C
+ATOM    539  C   GLY A  67      -5.505   0.056 -18.708  1.00 61.81           C
+ATOM    540  O   GLY A  67      -6.738   0.065 -18.746  1.00 61.81           O
+ATOM    541  N   GLY A  68      -5.090   1.390 -18.491  1.00 60.96           N
+ATOM    542  CA  GLY A  68      -5.697   2.625 -18.962  1.00 60.96           C
+ATOM    543  C   GLY A  68      -4.768   3.820 -18.865  1.00 60.96           C
+ATOM    544  O   GLY A  68      -3.738   3.760 -18.191  1.00 60.96           O
+ATOM    545  N   GLU A  69      -4.531   4.607 -19.986  1.00 63.19           N
+ATOM    546  CA  GLU A  69      -3.769   5.840 -20.158  1.00 63.19           C
+ATOM    547  C   GLU A  69      -3.863   6.725 -18.918  1.00 63.19           C
+ATOM    548  CB  GLU A  69      -4.257   6.607 -21.389  1.00 63.19           C
+ATOM    549  O   GLU A  69      -4.938   6.870 -18.332  1.00 63.19           O
+ATOM    550  CG  GLU A  69      -3.142   7.015 -22.341  1.00 63.19           C
+ATOM    551  CD  GLU A  69      -3.653   7.632 -23.634  1.00 63.19           C
+ATOM    552  OE1 GLU A  69      -3.936   8.852 -23.654  1.00 63.19           O
+ATOM    553  OE2 GLU A  69      -3.771   6.890 -24.634  1.00 63.19           O
+ATOM    554  N   LEU A  70      -2.763   6.805 -18.127  1.00 62.85           N
+ATOM    555  CA  LEU A  70      -2.656   7.713 -16.990  1.00 62.85           C
+ATOM    556  C   LEU A  70      -3.013   9.139 -17.398  1.00 62.85           C
+ATOM    557  CB  LEU A  70      -1.242   7.676 -16.406  1.00 62.85           C
+ATOM    558  O   LEU A  70      -2.495   9.653 -18.391  1.00 62.85           O
+ATOM    559  CG  LEU A  70      -0.896   6.460 -15.544  1.00 62.85           C
+ATOM    560  CD1 LEU A  70       0.611   6.230 -15.534  1.00 62.85           C
+ATOM    561  CD2 LEU A  70      -1.425   6.642 -14.126  1.00 62.85           C
+ATOM    562  N   ASP A  71      -4.382   9.504 -17.115  1.00 67.78           N
+ATOM    563  CA  ASP A  71      -4.779  10.889 -17.347  1.00 67.78           C
+ATOM    564  C   ASP A  71      -3.796  11.859 -16.695  1.00 67.78           C
+ATOM    565  CB  ASP A  71      -6.193  11.139 -16.819  1.00 67.78           C
+ATOM    566  O   ASP A  71      -3.070  11.487 -15.770  1.00 67.78           O
+ATOM    567  CG  ASP A  71      -6.996  12.083 -17.696  1.00 67.78           C
+ATOM    568  OD1 ASP A  71      -7.054  13.295 -17.394  1.00 67.78           O
+ATOM    569  OD2 ASP A  71      -7.578  11.611 -18.697  1.00 67.78           O
+ATOM    570  N   GLU A  72      -3.069  12.841 -17.280  1.00 66.31           N
+ATOM    571  CA  GLU A  72      -2.192  13.936 -16.876  1.00 66.31           C
+ATOM    572  C   GLU A  72      -2.299  14.205 -15.378  1.00 66.31           C
+ATOM    573  CB  GLU A  72      -2.521  15.207 -17.663  1.00 66.31           C
+ATOM    574  O   GLU A  72      -1.296  14.487 -14.719  1.00 66.31           O
+ATOM    575  CG  GLU A  72      -1.767  15.327 -18.980  1.00 66.31           C
+ATOM    576  CD  GLU A  72      -2.109  16.590 -19.754  1.00 66.31           C
+ATOM    577  OE1 GLU A  72      -1.474  17.642 -19.511  1.00 66.31           O
+ATOM    578  OE2 GLU A  72      -3.020  16.529 -20.609  1.00 66.31           O
+ATOM    579  N   LEU A  73      -3.365  13.942 -14.773  1.00 66.33           N
+ATOM    580  CA  LEU A  73      -3.564  14.142 -13.342  1.00 66.33           C
+ATOM    581  C   LEU A  73      -2.893  13.032 -12.539  1.00 66.33           C
+ATOM    582  CB  LEU A  73      -5.058  14.196 -13.010  1.00 66.33           C
+ATOM    583  O   LEU A  73      -2.291  13.292 -11.495  1.00 66.33           O
+ATOM    584  CG  LEU A  73      -5.727  15.567 -13.115  1.00 66.33           C
+ATOM    585  CD1 LEU A  73      -7.205  15.411 -13.456  1.00 66.33           C
+ATOM    586  CD2 LEU A  73      -5.551  16.349 -11.818  1.00 66.33           C
+ATOM    587  N   THR A  74      -2.894  11.771 -13.049  1.00 65.78           N
+ATOM    588  CA  THR A  74      -2.225  10.632 -12.430  1.00 65.78           C
+ATOM    589  C   THR A  74      -0.710  10.750 -12.575  1.00 65.78           C
+ATOM    590  CB  THR A  74      -2.699   9.303 -13.046  1.00 65.78           C
+ATOM    591  O   THR A  74       0.035  10.429 -11.646  1.00 65.78           O
+ATOM    592  CG2 THR A  74      -2.057   8.111 -12.344  1.00 65.78           C
+ATOM    593  OG1 THR A  74      -4.124   9.206 -12.920  1.00 65.78           O
+ATOM    594  N   LEU A  75      -0.311  11.344 -13.746  1.00 68.90           N
+ATOM    595  CA  LEU A  75       1.107  11.593 -13.982  1.00 68.90           C
+ATOM    596  C   LEU A  75       1.625  12.698 -13.068  1.00 68.90           C
+ATOM    597  CB  LEU A  75       1.348  11.970 -15.446  1.00 68.90           C
+ATOM    598  O   LEU A  75       2.740  12.610 -12.550  1.00 68.90           O
+ATOM    599  CG  LEU A  75       1.401  10.812 -16.445  1.00 68.90           C
+ATOM    600  CD1 LEU A  75       1.017  11.297 -17.839  1.00 68.90           C
+ATOM    601  CD2 LEU A  75       2.788  10.179 -16.456  1.00 68.90           C
+ATOM    602  N   LYS A  76       0.708  13.698 -12.805  1.00 71.32           N
+ATOM    603  CA  LYS A  76       1.071  14.813 -11.936  1.00 71.32           C
+ATOM    604  C   LYS A  76       1.146  14.372 -10.477  1.00 71.32           C
+ATOM    605  CB  LYS A  76       0.068  15.959 -12.086  1.00 71.32           C
+ATOM    606  O   LYS A  76       1.991  14.854  -9.720  1.00 71.32           O
+ATOM    607  CG  LYS A  76       0.514  17.260 -11.436  1.00 71.32           C
+ATOM    608  CD  LYS A  76      -0.488  18.381 -11.684  1.00 71.32           C
+ATOM    609  CE  LYS A  76      -0.066  19.672 -10.996  1.00 71.32           C
+ATOM    610  NZ  LYS A  76      -1.069  20.760 -11.197  1.00 71.32           N
+ATOM    611  N   HIS A  77       0.420  13.365 -10.189  1.00 75.38           N
+ATOM    612  CA  HIS A  77       0.315  12.913  -8.807  1.00 75.38           C
+ATOM    613  C   HIS A  77       1.167  11.672  -8.567  1.00 75.38           C
+ATOM    614  CB  HIS A  77      -1.144  12.626  -8.446  1.00 75.38           C
+ATOM    615  O   HIS A  77       1.146  11.101  -7.474  1.00 75.38           O
+ATOM    616  CG  HIS A  77      -1.983  13.857  -8.316  1.00 75.38           C
+ATOM    617  CD2 HIS A  77      -1.961  14.855  -7.401  1.00 75.38           C
+ATOM    618  ND1 HIS A  77      -2.994  14.166  -9.199  1.00 75.38           N
+ATOM    619  CE1 HIS A  77      -3.559  15.304  -8.833  1.00 75.38           C
+ATOM    620  NE2 HIS A  77      -2.951  15.743  -7.744  1.00 75.38           N
+ATOM    621  N   LYS A  78       1.936  11.316  -9.653  1.00 73.17           N
+ATOM    622  CA  LYS A  78       2.824  10.158  -9.610  1.00 73.17           C
+ATOM    623  C   LYS A  78       3.862  10.302  -8.500  1.00 73.17           C
+ATOM    624  CB  LYS A  78       3.521   9.965 -10.957  1.00 73.17           C
+ATOM    625  O   LYS A  78       4.117   9.353  -7.755  1.00 73.17           O
+ATOM    626  CG  LYS A  78       4.245   8.633 -11.095  1.00 73.17           C
+ATOM    627  CD  LYS A  78       4.838   8.461 -12.487  1.00 73.17           C
+ATOM    628  CE  LYS A  78       5.641   7.172 -12.598  1.00 73.17           C
+ATOM    629  NZ  LYS A  78       6.222   6.996 -13.963  1.00 73.17           N
+ATOM    630  N   GLU A  79       4.467  11.425  -8.459  1.00 82.01           N
+ATOM    631  CA  GLU A  79       5.451  11.676  -7.410  1.00 82.01           C
+ATOM    632  C   GLU A  79       4.810  11.619  -6.027  1.00 82.01           C
+ATOM    633  CB  GLU A  79       6.127  13.034  -7.621  1.00 82.01           C
+ATOM    634  O   GLU A  79       5.388  11.062  -5.091  1.00 82.01           O
+ATOM    635  CG  GLU A  79       7.125  13.052  -8.769  1.00 82.01           C
+ATOM    636  CD  GLU A  79       7.967  14.317  -8.812  1.00 82.01           C
+ATOM    637  OE1 GLU A  79       9.088  14.320  -8.254  1.00 82.01           O
+ATOM    638  OE2 GLU A  79       7.502  15.314  -9.408  1.00 82.01           O
+ATOM    639  N   LYS A  80       3.748  12.178  -5.930  1.00 81.73           N
+ATOM    640  CA  LYS A  80       3.031  12.190  -4.659  1.00 81.73           C
+ATOM    641  C   LYS A  80       2.604  10.781  -4.255  1.00 81.73           C
+ATOM    642  CB  LYS A  80       1.808  13.105  -4.740  1.00 81.73           C
+ATOM    643  O   LYS A  80       2.693  10.412  -3.082  1.00 81.73           O
+ATOM    644  CG  LYS A  80       2.129  14.583  -4.570  1.00 81.73           C
+ATOM    645  CD  LYS A  80       0.863  15.427  -4.516  1.00 81.73           C
+ATOM    646  CE  LYS A  80       1.184  16.914  -4.444  1.00 81.73           C
+ATOM    647  NZ  LYS A  80      -0.055  17.744  -4.351  1.00 81.73           N
+ATOM    648  N   ILE A  81       2.180  10.044  -5.166  1.00 80.10           N
+ATOM    649  CA  ILE A  81       1.790   8.655  -4.957  1.00 80.10           C
+ATOM    650  C   ILE A  81       2.993   7.848  -4.473  1.00 80.10           C
+ATOM    651  CB  ILE A  81       1.208   8.030  -6.245  1.00 80.10           C
+ATOM    652  O   ILE A  81       2.875   7.039  -3.550  1.00 80.10           O
+ATOM    653  CG1 ILE A  81      -0.130   8.688  -6.600  1.00 80.10           C
+ATOM    654  CG2 ILE A  81       1.050   6.515  -6.087  1.00 80.10           C
+ATOM    655  CD1 ILE A  81      -0.679   8.279  -7.960  1.00 80.10           C
+ATOM    656  N   LEU A  82       4.081   8.122  -5.134  1.00 83.52           N
+ATOM    657  CA  LEU A  82       5.328   7.478  -4.739  1.00 83.52           C
+ATOM    658  C   LEU A  82       5.679   7.813  -3.294  1.00 83.52           C
+ATOM    659  CB  LEU A  82       6.470   7.905  -5.666  1.00 83.52           C
+ATOM    660  O   LEU A  82       5.984   6.919  -2.501  1.00 83.52           O
+ATOM    661  CG  LEU A  82       7.813   7.204  -5.456  1.00 83.52           C
+ATOM    662  CD1 LEU A  82       7.738   5.760  -5.939  1.00 83.52           C
+ATOM    663  CD2 LEU A  82       8.927   7.957  -6.174  1.00 83.52           C
+ATOM    664  N   GLU A  83       5.694   9.021  -2.968  1.00 87.96           N
+ATOM    665  CA  GLU A  83       6.011   9.477  -1.618  1.00 87.96           C
+ATOM    666  C   GLU A  83       5.056   8.873  -0.593  1.00 87.96           C
+ATOM    667  CB  GLU A  83       5.967  11.005  -1.542  1.00 87.96           C
+ATOM    668  O   GLU A  83       5.488   8.386   0.454  1.00 87.96           O
+ATOM    669  CG  GLU A  83       6.496  11.571  -0.233  1.00 87.96           C
+ATOM    670  CD  GLU A  83       6.453  13.090  -0.175  1.00 87.96           C
+ATOM    671  OE1 GLU A  83       5.424  13.652   0.264  1.00 87.96           O
+ATOM    672  OE2 GLU A  83       7.456  13.723  -0.573  1.00 87.96           O
+ATOM    673  N   LYS A  84       3.752   8.925  -0.931  1.00 87.17           N
+ATOM    674  CA  LYS A  84       2.749   8.416   0.000  1.00 87.17           C
+ATOM    675  C   LYS A  84       2.865   6.903   0.160  1.00 87.17           C
+ATOM    676  CB  LYS A  84       1.342   8.787  -0.470  1.00 87.17           C
+ATOM    677  O   LYS A  84       2.708   6.376   1.264  1.00 87.17           O
+ATOM    678  CG  LYS A  84       1.031  10.274  -0.383  1.00 87.17           C
+ATOM    679  CD  LYS A  84       0.932  10.739   1.064  1.00 87.17           C
+ATOM    680  CE  LYS A  84       0.563  12.214   1.154  1.00 87.17           C
+ATOM    681  NZ  LYS A  84       0.580  12.705   2.564  1.00 87.17           N
+ATOM    682  N   THR A  85       3.075   6.194  -0.878  1.00 86.48           N
+ATOM    683  CA  THR A  85       3.277   4.749  -0.859  1.00 86.48           C
+ATOM    684  C   THR A  85       4.478   4.381   0.007  1.00 86.48           C
+ATOM    685  CB  THR A  85       3.478   4.195  -2.282  1.00 86.48           C
+ATOM    686  O   THR A  85       4.438   3.396   0.747  1.00 86.48           O
+ATOM    687  CG2 THR A  85       3.571   2.673  -2.271  1.00 86.48           C
+ATOM    688  OG1 THR A  85       2.371   4.589  -3.103  1.00 86.48           O
+ATOM    689  N   LYS A  86       5.560   5.179  -0.120  1.00 89.61           N
+ATOM    690  CA  LYS A  86       6.738   4.988   0.722  1.00 89.61           C
+ATOM    691  C   LYS A  86       6.390   5.146   2.199  1.00 89.61           C
+ATOM    692  CB  LYS A  86       7.840   5.975   0.335  1.00 89.61           C
+ATOM    693  O   LYS A  86       6.864   4.379   3.040  1.00 89.61           O
+ATOM    694  CG  LYS A  86       8.596   5.594  -0.930  1.00 89.61           C
+ATOM    695  CD  LYS A  86       9.745   6.555  -1.205  1.00 89.61           C
+ATOM    696  CE  LYS A  86      10.475   6.201  -2.494  1.00 89.61           C
+ATOM    697  NZ  LYS A  86      11.592   7.151  -2.777  1.00 89.61           N
+ATOM    698  N   LEU A  87       5.725   6.133   2.442  1.00 90.63           N
+ATOM    699  CA  LEU A  87       5.303   6.398   3.814  1.00 90.63           C
+ATOM    700  C   LEU A  87       4.520   5.217   4.379  1.00 90.63           C
+ATOM    701  CB  LEU A  87       4.449   7.667   3.877  1.00 90.63           C
+ATOM    702  O   LEU A  87       4.736   4.815   5.524  1.00 90.63           O
+ATOM    703  CG  LEU A  87       4.127   8.198   5.274  1.00 90.63           C
+ATOM    704  CD1 LEU A  87       5.400   8.666   5.971  1.00 90.63           C
+ATOM    705  CD2 LEU A  87       3.108   9.330   5.195  1.00 90.63           C
+ATOM    706  N   VAL A  88       3.611   4.770   3.617  1.00 89.50           N
+ATOM    707  CA  VAL A  88       2.818   3.610   4.012  1.00 89.50           C
+ATOM    708  C   VAL A  88       3.741   2.436   4.330  1.00 89.50           C
+ATOM    709  CB  VAL A  88       1.808   3.212   2.913  1.00 89.50           C
+ATOM    710  O   VAL A  88       3.547   1.739   5.328  1.00 89.50           O
+ATOM    711  CG1 VAL A  88       1.118   1.895   3.265  1.00 89.50           C
+ATOM    712  CG2 VAL A  88       0.777   4.321   2.708  1.00 89.50           C
+ATOM    713  N   LEU A  89       4.633   2.181   3.505  1.00 90.95           N
+ATOM    714  CA  LEU A  89       5.629   1.136   3.718  1.00 90.95           C
+ATOM    715  C   LEU A  89       6.348   1.334   5.048  1.00 90.95           C
+ATOM    716  CB  LEU A  89       6.644   1.123   2.572  1.00 90.95           C
+ATOM    717  O   LEU A  89       6.528   0.380   5.809  1.00 90.95           O
+ATOM    718  CG  LEU A  89       7.716   0.033   2.629  1.00 90.95           C
+ATOM    719  CD1 LEU A  89       7.069  -1.348   2.620  1.00 90.95           C
+ATOM    720  CD2 LEU A  89       8.691   0.180   1.466  1.00 90.95           C
+ATOM    721  N   GLU A  90       6.858   2.505   5.268  1.00 91.77           N
+ATOM    722  CA  GLU A  90       7.540   2.813   6.521  1.00 91.77           C
+ATOM    723  C   GLU A  90       6.648   2.516   7.723  1.00 91.77           C
+ATOM    724  CB  GLU A  90       7.985   4.278   6.545  1.00 91.77           C
+ATOM    725  O   GLU A  90       7.113   1.982   8.731  1.00 91.77           O
+ATOM    726  CG  GLU A  90       9.127   4.590   5.589  1.00 91.77           C
+ATOM    727  CD  GLU A  90      10.319   5.241   6.271  1.00 91.77           C
+ATOM    728  OE1 GLU A  90      11.320   4.540   6.544  1.00 91.77           O
+ATOM    729  OE2 GLU A  90      10.252   6.462   6.535  1.00 91.77           O
+ATOM    730  N   ILE A  91       5.411   2.885   7.569  1.00 90.84           N
+ATOM    731  CA  ILE A  91       4.447   2.638   8.635  1.00 90.84           C
+ATOM    732  C   ILE A  91       4.287   1.135   8.849  1.00 90.84           C
+ATOM    733  CB  ILE A  91       3.078   3.283   8.321  1.00 90.84           C
+ATOM    734  O   ILE A  91       4.286   0.660   9.987  1.00 90.84           O
+ATOM    735  CG1 ILE A  91       3.208   4.810   8.263  1.00 90.84           C
+ATOM    736  CG2 ILE A  91       2.031   2.861   9.356  1.00 90.84           C
+ATOM    737  CD1 ILE A  91       1.989   5.514   7.684  1.00 90.84           C
+ATOM    738  N   LEU A  92       4.083   0.438   7.825  1.00 90.22           N
+ATOM    739  CA  LEU A  92       3.929  -1.012   7.890  1.00 90.22           C
+ATOM    740  C   LEU A  92       5.163  -1.662   8.506  1.00 90.22           C
+ATOM    741  CB  LEU A  92       3.677  -1.587   6.494  1.00 90.22           C
+ATOM    742  O   LEU A  92       5.045  -2.579   9.322  1.00 90.22           O
+ATOM    743  CG  LEU A  92       2.300  -1.314   5.887  1.00 90.22           C
+ATOM    744  CD1 LEU A  92       2.262  -1.772   4.432  1.00 90.22           C
+ATOM    745  CD2 LEU A  92       1.211  -2.006   6.699  1.00 90.22           C
+ATOM    746  N   LYS A  93       6.355  -1.270   8.049  1.00 89.96           N
+ATOM    747  CA  LYS A  93       7.611  -1.791   8.582  1.00 89.96           C
+ATOM    748  C   LYS A  93       7.703  -1.568  10.089  1.00 89.96           C
+ATOM    749  CB  LYS A  93       8.803  -1.137   7.881  1.00 89.96           C
+ATOM    750  O   LYS A  93       8.149  -2.450  10.826  1.00 89.96           O
+ATOM    751  CG  LYS A  93       9.068  -1.672   6.481  1.00 89.96           C
+ATOM    752  CD  LYS A  93      10.333  -1.070   5.884  1.00 89.96           C
+ATOM    753  CE  LYS A  93      10.606  -1.615   4.488  1.00 89.96           C
+ATOM    754  NZ  LYS A  93      11.842  -1.022   3.894  1.00 89.96           N
+ATOM    755  N   GLU A  94       7.401  -0.356  10.430  1.00 91.25           N
+ATOM    756  CA  GLU A  94       7.387  -0.032  11.853  1.00 91.25           C
+ATOM    757  C   GLU A  94       6.457  -0.965  12.623  1.00 91.25           C
+ATOM    758  CB  GLU A  94       6.968   1.425  12.069  1.00 91.25           C
+ATOM    759  O   GLU A  94       6.797  -1.429  13.713  1.00 91.25           O
+ATOM    760  CG  GLU A  94       8.067   2.432  11.765  1.00 91.25           C
+ATOM    761  CD  GLU A  94       7.783   3.817  12.324  1.00 91.25           C
+ATOM    762  OE1 GLU A  94       8.221   4.116  13.459  1.00 91.25           O
+ATOM    763  OE2 GLU A  94       7.116   4.610  11.623  1.00 91.25           O
+ATOM    764  N   ARG A  95       5.355  -1.225  12.075  1.00 85.31           N
+ATOM    765  CA  ARG A  95       4.398  -2.127  12.709  1.00 85.31           C
+ATOM    766  C   ARG A  95       4.938  -3.553  12.756  1.00 85.31           C
+ATOM    767  CB  ARG A  95       3.059  -2.098  11.969  1.00 85.31           C
+ATOM    768  O   ARG A  95       4.712  -4.276  13.728  1.00 85.31           O
+ATOM    769  CG  ARG A  95       2.304  -0.786  12.115  1.00 85.31           C
+ATOM    770  CD  ARG A  95       1.648  -0.662  13.483  1.00 85.31           C
+ATOM    771  NE  ARG A  95       0.780   0.509  13.560  1.00 85.31           N
+ATOM    772  NH1 ARG A  95      -1.032  -0.634  14.424  1.00 85.31           N
+ATOM    773  NH2 ARG A  95      -1.174   1.620  14.033  1.00 85.31           N
+ATOM    774  CZ  ARG A  95      -0.474   0.496  14.006  1.00 85.31           C
+ATOM    775  N   LEU A  96       5.431  -3.928  11.737  1.00 87.53           N
+ATOM    776  CA  LEU A  96       6.039  -5.251  11.646  1.00 87.53           C
+ATOM    777  C   LEU A  96       7.142  -5.415  12.687  1.00 87.53           C
+ATOM    778  CB  LEU A  96       6.605  -5.486  10.244  1.00 87.53           C
+ATOM    779  O   LEU A  96       7.260  -6.471  13.311  1.00 87.53           O
+ATOM    780  CG  LEU A  96       7.106  -6.899   9.943  1.00 87.53           C
+ATOM    781  CD1 LEU A  96       5.938  -7.879   9.903  1.00 87.53           C
+ATOM    782  CD2 LEU A  96       7.877  -6.925   8.627  1.00 87.53           C
+ATOM    783  N   LYS A  97       8.035  -4.458  12.855  1.00 87.68           N
+ATOM    784  CA  LYS A  97       9.111  -4.470  13.842  1.00 87.68           C
+ATOM    785  C   LYS A  97       8.555  -4.573  15.260  1.00 87.68           C
+ATOM    786  CB  LYS A  97       9.976  -3.216  13.709  1.00 87.68           C
+ATOM    787  O   LYS A  97       9.131  -5.256  16.109  1.00 87.68           O
+ATOM    788  CG  LYS A  97      10.961  -3.264  12.550  1.00 87.68           C
+ATOM    789  CD  LYS A  97      11.875  -2.045  12.542  1.00 87.68           C
+ATOM    790  CE  LYS A  97      12.840  -2.076  11.365  1.00 87.68           C
+ATOM    791  NZ  LYS A  97      13.742  -0.886  11.356  1.00 87.68           N
+ATOM    792  N   GLU A  98       7.395  -3.949  15.535  1.00 85.16           N
+ATOM    793  CA  GLU A  98       6.766  -3.985  16.852  1.00 85.16           C
+ATOM    794  C   GLU A  98       6.185  -5.364  17.149  1.00 85.16           C
+ATOM    795  CB  GLU A  98       5.671  -2.920  16.954  1.00 85.16           C
+ATOM    796  O   GLU A  98       6.174  -5.804  18.300  1.00 85.16           O
+ATOM    797  CG  GLU A  98       6.201  -1.494  16.993  1.00 85.16           C
+ATOM    798  CD  GLU A  98       5.199  -0.496  17.550  1.00 85.16           C
+ATOM    799  OE1 GLU A  98       5.207  -0.247  18.777  1.00 85.16           O
+ATOM    800  OE2 GLU A  98       4.397   0.041  16.753  1.00 85.16           O
+ATOM    801  N   LYS A  99       5.862  -6.201  16.145  1.00 71.59           N
+ATOM    802  CA  LYS A  99       5.236  -7.516  16.249  1.00 71.59           C
+ATOM    803  C   LYS A  99       6.285  -8.620  16.338  1.00 71.59           C
+ATOM    804  CB  LYS A  99       4.311  -7.766  15.057  1.00 71.59           C
+ATOM    805  O   LYS A  99       6.031  -9.682  16.910  1.00 71.59           O
+ATOM    806  CG  LYS A  99       2.886  -7.276  15.266  1.00 71.59           C
+ATOM    807  CD  LYS A  99       1.932  -7.876  14.240  1.00 71.59           C
+ATOM    808  CE  LYS A  99       0.499  -7.420  14.474  1.00 71.59           C
+ATOM    809  NZ  LYS A  99      -0.480  -8.264  13.726  1.00 71.59           N
+ATOM    810  N   GLU A 100       7.534  -8.377  16.016  1.00 69.93           N
+ATOM    811  CA  GLU A 100       8.637  -9.325  16.142  1.00 69.93           C
+ATOM    812  C   GLU A 100       9.233  -9.296  17.546  1.00 69.93           C
+ATOM    813  CB  GLU A 100       9.723  -9.028  15.104  1.00 69.93           C
+ATOM    814  O   GLU A 100       9.551 -10.343  18.113  1.00 69.93           O
+ATOM    815  CG  GLU A 100       9.683  -9.948  13.892  1.00 69.93           C
+ATOM    816  CD  GLU A 100      10.905  -9.814  12.998  1.00 69.93           C
+ATOM    817  OE1 GLU A 100      11.866 -10.601  13.160  1.00 69.93           O
+ATOM    818  OE2 GLU A 100      10.903  -8.915  12.128  1.00 69.93           O
+ENDMDL
+END

test/format-test.cpp

@@ -24,7 +24,8 @@
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  */
 
-#include <catch2/catch.hpp>
+
+#include "test-main.hpp"
 
 #include <stdexcept>
 

test/model-test.cpp

@@ -26,19 +26,17 @@
 
 #include "test-main.hpp"
 
-#include <catch2/catch.hpp>
-
 #include <stdexcept>
 
 #include <cif++.hpp>
 
 // --------------------------------------------------------------------
 
-cif::file operator""_cf(const char *text, size_t length)
+cif::file operator""_cf(const char *text, std::size_t length)
 {
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -55,8 +53,8 @@ TEST_CASE("create_nonpoly_1")
 	cif::VERBOSE = 1;
 
 	cif::file file;
-	file.load_dictionary("mmcif_pdbx.dic");
-	file.emplace("TEST"); // create a datablock
+	auto &&[dbi, ignore] = file.emplace("TEST"); // create a datablock
+	dbi->set_validator(&cif::validator_factory::instance().get("mmcif_pdbx.dic"));
 
 	cif::mm::structure structure(file);
 
@@ -84,7 +82,7 @@ _atom_site.pdbx_formal_charge
 # that's enough to test with
 )"_cf;
 
-	atoms.load_dictionary("mmcif_pdbx.dic");
+	atoms.front().set_validator(&cif::validator_factory::instance().get("mmcif_pdbx.dic"));
 
 	auto &hem_data = atoms["HEM"];
 	auto &atom_site = hem_data["atom_site"];
@@ -161,14 +159,14 @@ _struct_asym.details                       ?
 _atom_type.symbol   C
 )"_cf;
 
-	expected.load_dictionary("mmcif_pdbx.dic");
+	expected.front().set_validator(&cif::validator_factory::instance().get("mmcif_pdbx.dic"));
 
 	if (not(expected.front() == structure.get_datablock()))
 	{
-		REQUIRE(false);
-		std::cout << expected.front() << '\n'
+		std::cerr << expected.front() << '\n'
 				  << '\n'
 				  << structure.get_datablock() << '\n';
+		REQUIRE(false);
 	}
 }
 
@@ -179,8 +177,8 @@ TEST_CASE("create_nonpoly_2")
 	cif::VERBOSE = 1;
 
 	cif::file file;
-	file.load_dictionary("mmcif_pdbx.dic");
-	file.emplace("TEST"); // create a datablock
+	auto &&[dbi, ignore] = file.emplace("TEST"); // create a datablock
+	dbi->set_validator(&cif::validator_factory::instance().get("mmcif_pdbx.dic"));
 
 	cif::mm::structure structure(file);
 
@@ -272,7 +270,7 @@ _struct_asym.details                       ?
 _atom_type.symbol   C
 )"_cf;
 
-	expected.load_dictionary("mmcif_pdbx.dic");
+	expected.front().set_validator(&cif::validator_factory::instance().get("mmcif_pdbx.dic"));
 
 	REQUIRE(expected.front() == structure.get_datablock());
 
@@ -356,7 +354,7 @@ _struct_asym.details                       ?
 #
 )"_cf;
 
-	data.load_dictionary("mmcif_pdbx.dic");
+	data.front().set_validator(&cif::validator_factory::instance().get("mmcif_pdbx.dic"));
 
 	cif::mm::structure s(data);
 

test/reconstruction-test.cpp

@@ -0,0 +1,62 @@
+/*-
+ * SPDX-License-Identifier: BSD-2-Clause
+ * 
+ * Copyright (c) 2024 NKI/AVL, Netherlands Cancer Institute
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ * 
+ * 1. Redistributions of source code must retain the above copyright notice, this
+ *    list of conditions and the following disclaimer
+ * 2. Redistributions in binary form must reproduce the above copyright notice,
+ *    this list of conditions and the following disclaimer in the documentation
+ *    and/or other materials provided with the distribution.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ */
+
+#include "test-main.hpp"
+
+#include <cif++.hpp>
+
+#include <iostream>
+#include <fstream>
+
+TEST_CASE("reconstruct")
+{
+	cif::compound_factory::instance().push_dictionary(gTestDir / "REA.cif");
+
+	for (std::filesystem::directory_iterator i(gTestDir / "reconstruct"); i != std::filesystem::directory_iterator{}; ++i)
+	{
+		std::cout << i->path() << '\n';
+
+		if (i->path().extension() == ".pdb")
+		{
+			cif::file f = cif::pdb::read(i->path());
+
+			std::error_code ec;
+
+			if (not cif::pdb::is_valid_pdbx_file(f, ec))
+				CHECK(cif::pdb::reconstruct_pdbx(f));
+		}
+		else
+		{
+			cif::file f(i->path());
+
+			std::error_code ec;
+			CHECK_FALSE(cif::pdb::is_valid_pdbx_file(f, ec));
+			CHECK((bool)ec);
+
+			CHECK(cif::pdb::reconstruct_pdbx(f));
+		}
+	}
+}

test/rename-compound-test.cpp

@@ -28,8 +28,6 @@
 
 #include <cif++.hpp>
 
-#include <catch2/catch.hpp>
-
 #include <iostream>
 #include <fstream>
 

test/spinner-test.cpp

@@ -1,6 +1,32 @@
-#include "cif++/utilities.hpp"
+/*-
+ * SPDX-License-Identifier: BSD-2-Clause
+ * 
+ * Copyright (c) 2024 NKI/AVL, Netherlands Cancer Institute
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ * 
+ * 1. Redistributions of source code must retain the above copyright notice, this
+ *    list of conditions and the following disclaimer
+ * 2. Redistributions in binary form must reproduce the above copyright notice,
+ *    this list of conditions and the following disclaimer in the documentation
+ *    and/or other materials provided with the distribution.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ */
 
-#include <catch2/catch.hpp>
+#include "test-main.hpp"
+
+#include "cif++/utilities.hpp"
 
 #include <random>
 #include <thread>

test/sugar-test.cpp

@@ -26,19 +26,17 @@
 
 #include "test-main.hpp"
 
-#include <catch2/catch.hpp>
-
 #include <stdexcept>
 
 #include <cif++.hpp>
 
 // --------------------------------------------------------------------
 
-cif::file operator""_cf(const char* text, size_t length)
+cif::file operator""_cf(const char* text, std::size_t length)
 {
     struct membuf : public std::streambuf
     {
-        membuf(char* text, size_t length)
+        membuf(char* text, std::size_t length)
         {
             this->setg(text, text, text + length);
         }
@@ -133,7 +131,7 @@ TEST_CASE("sugar_name_1")
 // 	auto &db = s.get_datablock();
 // 	auto &as = db["atom_site"];
 
-// 	for (size_t i = 0; i < 2; ++i)
+// 	for (std::size_t i = 0; i < 2; ++i)
 // 	{
 // 		for (auto r : as.find("label_asym_id"_key == "H" and "auth_seq_id"_key == i + 1))
 // 			/*auto &ri = */ai[i].emplace_back(r);

test/test-main.cpp

@@ -1,10 +1,9 @@
+#define CATCH_CONFIG_RUNNER 1
+
 #include "test-main.hpp"
 
 #include <cif++.hpp>
 
-#define CATCH_CONFIG_RUNNER
-#include <catch2/catch.hpp>
-
 std::filesystem::path gTestDir = std::filesystem::current_path();
 
 int main(int argc, char *argv[])
@@ -12,11 +11,18 @@ int main(int argc, char *argv[])
 	Catch::Session session; // There must be exactly one instance
 
 	// Build a new parser on top of Catch2's
+#if CATCH22
 	using namespace Catch::clara;
-	auto cli = session.cli()                                // Get Catch2's command line parser
-	           | Opt(gTestDir, "data-dir")                // bind variable to a new option, with a hint string
-	                 ["-D"]["--data-dir"]                   // the option names it will respond to
-	           ("The directory containing the data files"); // description string for the help output
+#else
+	// Build a new parser on top of Catch2's
+	using namespace Catch::Clara;
+#endif
+
+	auto cli = session.cli()                               // Get Catch2's command line parser
+	           | Opt(gTestDir, "data-dir")                 // bind variable to a new option, with a hint string
+	                 ["-D"]["--data-dir"]                  // the option names it will respond to
+	           ("The directory containing the data files") // description string for the help output
+	           | Opt(cif::VERBOSE, "verbose")["-v"]["--cif-verbose"]("Flag for cif::VERBOSE");
 
 	// Now pass the new composite back to Catch2 so it uses that
 	session.cli(cli);
@@ -34,6 +40,5 @@ int main(int argc, char *argv[])
 
 	cif::compound_factory::instance().push_dictionary(gTestDir / "HEM.cif");
 
-
 	return session.run();
 }

test/test-main.hpp

@@ -1,3 +1,37 @@
+/*-
+ * SPDX-License-Identifier: BSD-2-Clause
+ * 
+ * Copyright (c) 2024 NKI/AVL, Netherlands Cancer Institute
+ * 
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ * 
+ * 1. Redistributions of source code must retain the above copyright notice, this
+ *    list of conditions and the following disclaimer
+ * 2. Redistributions in binary form must reproduce the above copyright notice,
+ *    this list of conditions and the following disclaimer in the documentation
+ *    and/or other materials provided with the distribution.
+ * 
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ */
+
+#pragma once
+
+#if CATCH22
+#include <catch2/catch.hpp>
+#else
+#include <catch2/catch_all.hpp>
+#endif
+
 #include <filesystem>
 
 extern std::filesystem::path gTestDir;

test/unit-3d-test.cpp

@@ -26,8 +26,6 @@
 
 #include "test-main.hpp"
 
-#include <catch2/catch.hpp>
-
 #include <stdexcept>
 
 #include <cif++.hpp>
@@ -36,11 +34,11 @@
 
 // --------------------------------------------------------------------
 
-cif::file operator""_cf(const char *text, size_t length)
+cif::file operator""_cf(const char *text, std::size_t length)
 {
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -92,7 +90,7 @@ TEST_CASE("t1")
 
 	const auto &&[angle, axis] = cif::quaternion_to_angle_axis(q2);
 
-	REQUIRE_THAT(std::fmod(360 + angle, 360), Catch::Matchers::WithinRel(std::fmod(360 - angle0, 360), 0.01));
+	CHECK_THAT(std::fmod(360 + angle, 360), Catch::Matchers::WithinRel(std::fmod(360 - angle0, 360), 0.01));
 
 	for (auto &p : p1)
 		p.rotate(q2);
@@ -118,7 +116,7 @@ TEST_CASE("t2")
 
 	auto &&[angle, axis] = cif::quaternion_to_angle_axis(q);
 
-	REQUIRE_THAT(angle, Catch::Matchers::WithinRel(45.f, 0.01f));
+	CHECK_THAT(angle, Catch::Matchers::WithinRel(45.f, 0.01f));
 }
 
 TEST_CASE("t3")
@@ -142,7 +140,7 @@ TEST_CASE("t3")
 
 	double a = cif::angle(v, p[0], p[1]);
 
-	REQUIRE_THAT(a, Catch::Matchers::WithinRel(45.f, 0.01f));
+	CHECK_THAT(a, Catch::Matchers::WithinRel(45.f, 0.01f));
 }
 
 TEST_CASE("dh_q_0")
@@ -150,39 +148,37 @@ TEST_CASE("dh_q_0")
 	cif::point axis(1, 0, 0);
 
 	cif::point p(1, 1, 0);
-	
-	cif::point t[3] =
-	{
+
+	cif::point t[3] = {
 		{ 0, 1, 0 },
 		{ 0, 0, 0 },
 		{ 1, 0, 0 }
 	};
 
 	auto a = cif::dihedral_angle(t[0], t[1], t[2], p);
-	REQUIRE_THAT(a, Catch::Matchers::WithinRel(0, 0.01f));
+	CHECK_THAT(a, Catch::Matchers::WithinRel(0.f, 0.01f));
 
 	auto q = cif::construct_from_angle_axis(90, axis);
 
 	p.rotate(q);
 
-	REQUIRE_THAT(p.m_x, Catch::Matchers::WithinRel(1, 0.01f));
-	REQUIRE_THAT(p.m_y, Catch::Matchers::WithinRel(0, 0.01f));
-	REQUIRE_THAT(p.m_z, Catch::Matchers::WithinRel(1, 0.01f));
+	REQUIRE(std::abs(p.m_x - 1.f) < 0.01f);
+	REQUIRE(std::abs(p.m_y - 0.f) < 0.01f);
+	REQUIRE(std::abs(p.m_z - 1.f) < 0.01f);
 
 	a = cif::dihedral_angle(t[0], t[1], t[2], p);
-	REQUIRE_THAT(a, Catch::Matchers::WithinRel(90, 0.01f));
+	REQUIRE(std::abs(a - 90.f) < 0.01f);
 
 	q = cif::construct_from_angle_axis(-90, axis);
 
 	p.rotate(q);
 
-	REQUIRE_THAT(p.m_x, Catch::Matchers::WithinRel(1, 0.01f));
-	REQUIRE_THAT(p.m_y, Catch::Matchers::WithinRel(1, 0.01f));
-	REQUIRE_THAT(p.m_z, Catch::Matchers::WithinRel(0, 0.01f));
+	REQUIRE(std::abs(p.m_x - 1.f) < 0.01f);
+	REQUIRE(std::abs(p.m_y - 1.f) < 0.01f);
+	REQUIRE(std::abs(p.m_z - 0.f) < 0.01f);
 
 	a = cif::dihedral_angle(t[0], t[1], t[2], p);
-	REQUIRE_THAT(a, Catch::Matchers::WithinRel(0, 0.01f));
-
+	REQUIRE(std::abs(a - 0.f) < 0.01f);
 }
 
 TEST_CASE("dh_q_1")
@@ -224,78 +220,119 @@ TEST_CASE("dh_q_1")
 		pts[3].rotate(q, pts[2]);
 
 		auto dh = cif::dihedral_angle(pts[0], pts[1], pts[2], pts[3]);
-		REQUIRE_THAT(dh, Catch::Matchers::WithinRel(angle, 0.1f));
+		CHECK_THAT(dh, Catch::Matchers::WithinRel(angle, 0.1f));
 	}
 }
 
 // --------------------------------------------------------------------
 
-TEST_CASE("m2q_0, *utf::tolerance(0.001f)")
+// TEST_CASE("m2q_0")
+// {
+// 	for (std::size_t i = 0; i < cif::kSymopNrTableSize; ++i)
+// 	{
+// 		auto d = cif::kSymopNrTable[i].symop().data();
+
+// 		cif::matrix3x3<float> rot;
+// 		float Qxx = rot(0, 0) = d[0];
+// 		float Qxy = rot(0, 1) = d[1];
+// 		float Qxz = rot(0, 2) = d[2];
+// 		float Qyx = rot(1, 0) = d[3];
+// 		float Qyy = rot(1, 1) = d[4];
+// 		float Qyz = rot(1, 2) = d[5];
+// 		float Qzx = rot(2, 0) = d[6];
+// 		float Qzy = rot(2, 1) = d[7];
+// 		float Qzz = rot(2, 2) = d[8];
+
+// 		Eigen::Matrix4f em;
+
+// 		em << Qxx - Qyy - Qzz, Qyx + Qxy, Qzx + Qxz, Qzy - Qyz,
+// 			Qyx + Qxy, Qyy - Qxx - Qzz, Qzy + Qyz, Qxz - Qzx,
+// 			Qzx + Qxz, Qzy + Qyz, Qzz - Qxx - Qyy, Qyx - Qxy,
+// 			Qzy - Qyz, Qxz - Qzx, Qyx - Qxy, Qxx + Qyy + Qzz;
+
+// 		Eigen::EigenSolver<Eigen::Matrix4f> es(em / 3);
+
+// 		auto ev = es.eigenvalues();
+
+// 		std::size_t bestJ = 0;
+// 		float bestEV = -1;
+
+// 		for (std::size_t j = 0; j < 4; ++j)
+// 		{
+// 			if (bestEV < ev[j].real())
+// 			{
+// 				bestEV = ev[j].real();
+// 				bestJ = j;
+// 			}
+// 		}
+
+// 		if (std::abs(bestEV - 1) > 0.01)
+// 			continue; // not a rotation matrix
+
+// 		auto col = es.eigenvectors().col(bestJ);
+
+// 		auto q = normalize(cif::quaternion{
+// 			static_cast<float>(col(3).real()),
+// 			static_cast<float>(col(0).real()),
+// 			static_cast<float>(col(1).real()),
+// 			static_cast<float>(col(2).real()) });
+
+// 		cif::point p1{ 1, 1, 1 };
+// 		cif::point p2 = p1;
+// 		p2.rotate(q);
+
+// 		cif::point p3 = rot * p1;
+
+// 		CHECK_THAT(p2.m_x, Catch::Matchers::WithinRel(p3.m_x, 0.01f));
+// 		CHECK_THAT(p2.m_y, Catch::Matchers::WithinRel(p3.m_y, 0.01f));
+// 		CHECK_THAT(p2.m_z, Catch::Matchers::WithinRel(p3.m_z, 0.01f));
+// 	}
+// }
+
+TEST_CASE("m2q_0a")
 {
-	for (size_t i = 0; i < cif::kSymopNrTableSize; ++i)
+	for (std::size_t i = 0; i < cif::kSymopNrTableSize; ++i)
 	{
 		auto d = cif::kSymopNrTable[i].symop().data();
 
-		cif::matrix3x3<float> rot;
-		float Qxx = rot(0, 0) = d[0];
-		float Qxy = rot(0, 1) = d[1];
-		float Qxz = rot(0, 2) = d[2];
-		float Qyx = rot(1, 0) = d[3];
-		float Qyy = rot(1, 1) = d[4];
-		float Qyz = rot(1, 2) = d[5];
-		float Qzx = rot(2, 0) = d[6];
-		float Qzy = rot(2, 1) = d[7];
-		float Qzz = rot(2, 2) = d[8];
+		Eigen::Matrix3f rot;
+		rot << d[0], d[1], d[2], d[3], d[4], d[5], d[6], d[7], d[8];
 
-		Eigen::Matrix4f em;
+		// check to see if this matrix contains a true rotation
+		if (rot * rot.transpose() != Eigen::Matrix3f::Identity() or rot.determinant() != 1)
+			continue;
 
-		em << Qxx - Qyy - Qzz, Qyx + Qxy, Qzx + Qxz, Qzy - Qyz,
-		      Qyx + Qxy, Qyy - Qxx - Qzz, Qzy + Qyz, Qxz - Qzx,
-			  Qzx + Qxz, Qzy + Qyz, Qzz - Qxx - Qyy, Qyx - Qxy,
-			  Qzy - Qyz, Qxz - Qzx, Qyx - Qxy, Qxx + Qyy + Qzz;
+		Eigen::Quaternionf qe(rot);
 
-		Eigen::EigenSolver<Eigen::Matrix4f> es(em / 3);
+		auto q = normalize(cif::quaternion{ qe.w(), qe.x(), qe.y(), qe.z() });
 
-		auto ev = es.eigenvalues();
-
-		size_t bestJ = 0;
-		float bestEV = -1;
-
-		for (size_t j = 0; j < 4; ++j)
-		{
-			if (bestEV < ev[j].real())
-			{
-				bestEV = ev[j].real();
-				bestJ = j;
-			}
-		}
-
-		if (std::abs(bestEV - 1) > 0.01)
-			continue; // not a rotation matrix
-
-		auto col = es.eigenvectors().col(bestJ);
-
-		auto q = normalize(cif::quaternion{
-			static_cast<float>(col(3).real()),
-			static_cast<float>(col(0).real()),
-			static_cast<float>(col(1).real()),
-			static_cast<float>(col(2).real()) });
-		
 		cif::point p1{ 1, 1, 1 };
 		cif::point p2 = p1;
 		p2.rotate(q);
 
-		cif::point p3 = rot * p1;
+		cif::matrix3x3<float> rot_c({
+			static_cast<float>(d[0]),
+			static_cast<float>(d[1]),
+			static_cast<float>(d[2]),
+			static_cast<float>(d[3]),
+			static_cast<float>(d[4]),
+			static_cast<float>(d[5]),
+			static_cast<float>(d[6]),
+			static_cast<float>(d[7]),
+			static_cast<float>(d[8])
+		});
 
-		REQUIRE_THAT(p2.m_x, Catch::Matchers::WithinRel(p3.m_x, 0.01f));
-		REQUIRE_THAT(p2.m_y, Catch::Matchers::WithinRel(p3.m_y, 0.01f));
-		REQUIRE_THAT(p2.m_z, Catch::Matchers::WithinRel(p3.m_z, 0.01f));
+		cif::point p3 = rot_c * p1;
+
+		CHECK_THAT(p2.m_x, Catch::Matchers::WithinRel(p3.m_x, 0.01f));
+		CHECK_THAT(p2.m_y, Catch::Matchers::WithinRel(p3.m_y, 0.01f));
+		CHECK_THAT(p2.m_z, Catch::Matchers::WithinRel(p3.m_z, 0.01f));
 	}
 }
 
-// "TEST_CASE(m2q_1, *utf::tolerance(0.001f)")
+// "TEST_CASE(m2q_1")
 // {
-// 	for (size_t i = 0; i < cif::kSymopNrTableSize; ++i)
+// 	for (std::size_t i = 0; i < cif::kSymopNrTableSize; ++i)
 // 	{
 // 		auto d = cif::kSymopNrTable[i].symop().data();
 
@@ -319,10 +356,10 @@ TEST_CASE("m2q_0, *utf::tolerance(0.001f)")
 
 // 		auto &&[ev, em] = cif::eigen(m * (1/3.0f), false);
 
-// 		size_t bestJ = 0;
+// 		std::size_t bestJ = 0;
 // 		float bestEV = -1;
 
-// 		for (size_t j = 0; j < 4; ++j)
+// 		for (std::size_t j = 0; j < 4; ++j)
 // 		{
 // 			if (bestEV < ev[j])
 // 			{
@@ -339,7 +376,7 @@ TEST_CASE("m2q_0, *utf::tolerance(0.001f)")
 // 			static_cast<float>(em(bestJ, 0)),
 // 			static_cast<float>(em(bestJ, 1)),
 // 			static_cast<float>(em(bestJ, 2)) });
-		
+
 // 		cif::point p1{ 1, 1, 1 };
 // 		cif::point p2 = p1;
 // 		p2.rotate(q);
@@ -362,15 +399,15 @@ TEST_CASE("symm_1")
 
 	cif::point f = fractional(p, c);
 
-	REQUIRE_THAT(f.m_x, Catch::Matchers::WithinRel(0.1f, 0.01f));
-	REQUIRE_THAT(f.m_y, Catch::Matchers::WithinRel(0.1f, 0.01f));
-	REQUIRE_THAT(f.m_z, Catch::Matchers::WithinRel(0.1f, 0.01f));
+	CHECK_THAT(f.m_x, Catch::Matchers::WithinRel(0.1f, 0.01f));
+	CHECK_THAT(f.m_y, Catch::Matchers::WithinRel(0.1f, 0.01f));
+	CHECK_THAT(f.m_z, Catch::Matchers::WithinRel(0.1f, 0.01f));
 
 	cif::point o = orthogonal(f, c);
 
-	REQUIRE_THAT(o.m_x, Catch::Matchers::WithinRel(1.f, 0.01f));
-	REQUIRE_THAT(o.m_y, Catch::Matchers::WithinRel(1.f, 0.01f));
-	REQUIRE_THAT(o.m_z, Catch::Matchers::WithinRel(1.f, 0.01f));
+	CHECK_THAT(o.m_x, Catch::Matchers::WithinRel(1.f, 0.01f));
+	CHECK_THAT(o.m_y, Catch::Matchers::WithinRel(1.f, 0.01f));
+	CHECK_THAT(o.m_z, Catch::Matchers::WithinRel(1.f, 0.01f));
 }
 
 TEST_CASE("symm_2")
@@ -392,33 +429,33 @@ TEST_CASE("symm_3")
 	REQUIRE(sg.get_name() == "P 21 21 2");
 }
 
-TEST_CASE("symm_4, *utf::tolerance(0.1f)")
+TEST_CASE("symm_4")
 {
 	using namespace cif::literals;
 
 	// based on 2b8h
 	auto sg = cif::spacegroup(154); // p 32 2 1
 	auto c = cif::cell(107.516, 107.516, 338.487, 90.00, 90.00, 120.00);
-	
-	cif::point a{   -8.688,  79.351, 10.439 }; // O6 NAG A 500
-	cif::point b{  -35.356,  33.693, -3.236 }; // CG2 THR D 400
-	cif::point sb(  -6.916,   79.34,   3.236); // 4_565 copy of b
 
-	REQUIRE_THAT(distance(a, sg(a, c, "1_455"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_a()), 0.01f));
-	REQUIRE_THAT(distance(a, sg(a, c, "1_545"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_b()), 0.01f));
-	REQUIRE_THAT(distance(a, sg(a, c, "1_554"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_c()), 0.01f));
+	cif::point a{ -8.688, 79.351, 10.439 };  // O6 NAG A 500
+	cif::point b{ -35.356, 33.693, -3.236 }; // CG2 THR D 400
+	cif::point sb(-6.916, 79.34, 3.236);     // 4_565 copy of b
+
+	CHECK_THAT(distance(a, sg(a, c, "1_455"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_a()), 0.01f));
+	CHECK_THAT(distance(a, sg(a, c, "1_545"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_b()), 0.01f));
+	CHECK_THAT(distance(a, sg(a, c, "1_554"_symop)), Catch::Matchers::WithinRel(static_cast<float>(c.get_c()), 0.01f));
 
 	auto sb2 = sg(b, c, "4_565"_symop);
-	REQUIRE_THAT(sb.m_x, Catch::Matchers::WithinRel(sb2.m_x, 0.01f));
-	REQUIRE_THAT(sb.m_y, Catch::Matchers::WithinRel(sb2.m_y, 0.01f));
-	REQUIRE_THAT(sb.m_z, Catch::Matchers::WithinRel(sb2.m_z, 0.01f));
+	CHECK_THAT(sb.m_x, Catch::Matchers::WithinRel(sb2.m_x, 0.01f));
+	CHECK_THAT(sb.m_y, Catch::Matchers::WithinRel(sb2.m_y, 0.01f));
+	CHECK_THAT(sb.m_z, Catch::Matchers::WithinRel(sb2.m_z, 0.01f));
 
-	REQUIRE_THAT(distance(a, sb2), Catch::Matchers::WithinRel(7.42f, 0.01f));	
+	CHECK_THAT(distance(a, sb2), Catch::Matchers::WithinRel(7.42f, 0.01f));
 }
 
 // --------------------------------------------------------------------
 
-TEST_CASE("symm_4wvp_1, *utf::tolerance(0.1f)")
+TEST_CASE("symm_4wvp_1")
 {
 	using namespace cif::literals;
 
@@ -429,25 +466,24 @@ TEST_CASE("symm_4wvp_1, *utf::tolerance(0.1f)")
 
 	cif::crystal c(db);
 
-	cif::point p{ -78.722, 98.528,  11.994 };
+	cif::point p{ -78.722, 98.528, 11.994 };
 	auto a = s.get_residue("A", 10, "").get_atom_by_atom_id("O");
 
 	auto sp1 = c.symmetry_copy(a.get_location(), "2_565"_symop);
-	REQUIRE_THAT(sp1.m_x, Catch::Matchers::WithinAbs(p.m_x, 0.5f));
-	REQUIRE_THAT(sp1.m_y, Catch::Matchers::WithinAbs(p.m_y, 0.5f));
-	REQUIRE_THAT(sp1.m_z, Catch::Matchers::WithinAbs(p.m_z, 0.5f));
+	CHECK_THAT(sp1.m_x, Catch::Matchers::WithinAbs(p.m_x, 0.5f));
+	CHECK_THAT(sp1.m_y, Catch::Matchers::WithinAbs(p.m_y, 0.5f));
+	CHECK_THAT(sp1.m_z, Catch::Matchers::WithinAbs(p.m_z, 0.5f));
 
 	const auto &[d, sp2, so] = c.closest_symmetry_copy(p, a.get_location());
 
 	REQUIRE(d < 1);
 
-	REQUIRE_THAT(sp2.m_x, Catch::Matchers::WithinAbs(p.m_x, 0.5f));
-	REQUIRE_THAT(sp2.m_y, Catch::Matchers::WithinAbs(p.m_y, 0.5f));
-	REQUIRE_THAT(sp2.m_z, Catch::Matchers::WithinAbs(p.m_z, 0.5f));
-
+	CHECK_THAT(sp2.m_x, Catch::Matchers::WithinAbs(p.m_x, 0.5f));
+	CHECK_THAT(sp2.m_y, Catch::Matchers::WithinAbs(p.m_y, 0.5f));
+	CHECK_THAT(sp2.m_z, Catch::Matchers::WithinAbs(p.m_z, 0.5f));
 }
 
-TEST_CASE("symm_2bi3_1, *utf::tolerance(0.1f)")
+TEST_CASE("symm_2bi3_1")
 {
 	cif::file f(gTestDir / "2bi3.cif.gz");
 
@@ -457,18 +493,15 @@ TEST_CASE("symm_2bi3_1, *utf::tolerance(0.1f)")
 	cif::crystal c(db);
 
 	auto struct_conn = db["struct_conn"];
-	for (const auto &[
-			asym1, seqid1, authseqid1, atomid1, symm1,
-			asym2, seqid2, authseqid2, atomid2, symm2,
-			dist] : struct_conn.find<
-				std::string,int,std::string,std::string,std::string,
-				std::string,int,std::string,std::string,std::string,
-				float>(
-			cif::key("ptnr1_symmetry") != "1_555" or cif::key("ptnr2_symmetry") != "1_555",
-			"ptnr1_label_asym_id", "ptnr1_label_seq_id", "ptnr1_auth_seq_id", "ptnr1_label_atom_id", "ptnr1_symmetry", 
-			"ptnr2_label_asym_id", "ptnr2_label_seq_id", "ptnr2_auth_seq_id", "ptnr2_label_atom_id", "ptnr2_symmetry", 
-			"pdbx_dist_value"
-		))
+	for (const auto &[asym1, seqid1, authseqid1, atomid1, symm1,
+			 asym2, seqid2, authseqid2, atomid2, symm2,
+			 dist] : struct_conn.find<std::string, int, std::string, std::string, std::string,
+			 std::string, int, std::string, std::string, std::string,
+			 float>(
+			 cif::key("ptnr1_symmetry") != "1_555" or cif::key("ptnr2_symmetry") != "1_555",
+			 "ptnr1_label_asym_id", "ptnr1_label_seq_id", "ptnr1_auth_seq_id", "ptnr1_label_atom_id", "ptnr1_symmetry",
+			 "ptnr2_label_asym_id", "ptnr2_label_seq_id", "ptnr2_auth_seq_id", "ptnr2_label_atom_id", "ptnr2_symmetry",
+			 "pdbx_dist_value"))
 	{
 		auto &r1 = s.get_residue(asym1, seqid1, authseqid1);
 		auto &r2 = s.get_residue(asym2, seqid2, authseqid2);
@@ -479,22 +512,22 @@ TEST_CASE("symm_2bi3_1, *utf::tolerance(0.1f)")
 		auto sa1 = c.symmetry_copy(a1.get_location(), cif::sym_op(symm1));
 		auto sa2 = c.symmetry_copy(a2.get_location(), cif::sym_op(symm2));
 
-		REQUIRE_THAT(cif::distance(sa1, sa2), Catch::Matchers::WithinAbs(dist, 0.5f));
+		CHECK_THAT(cif::distance(sa1, sa2), Catch::Matchers::WithinAbs(dist, 0.5f));
 
 		auto pa1 = a1.get_location();
 
 		const auto &[d, p, so] = c.closest_symmetry_copy(pa1, a2.get_location());
 
-		REQUIRE_THAT(p.m_x, Catch::Matchers::WithinAbs(sa2.m_x, 0.5f));
-		REQUIRE_THAT(p.m_y, Catch::Matchers::WithinAbs(sa2.m_y, 0.5f));
-		REQUIRE_THAT(p.m_z, Catch::Matchers::WithinAbs(sa2.m_z, 0.5f));
+		CHECK_THAT(p.m_x, Catch::Matchers::WithinAbs(sa2.m_x, 0.5f));
+		CHECK_THAT(p.m_y, Catch::Matchers::WithinAbs(sa2.m_y, 0.5f));
+		CHECK_THAT(p.m_z, Catch::Matchers::WithinAbs(sa2.m_z, 0.5f));
 
-		REQUIRE_THAT(d, Catch::Matchers::WithinAbs(dist, 0.5f));
+		CHECK_THAT(d, Catch::Matchers::WithinAbs(dist, 0.5f));
 		REQUIRE(so.string() == symm2);
 	}
 }
 
-TEST_CASE("symm_2bi3_1a, *utf::tolerance(0.1f)")
+TEST_CASE("symm_2bi3_1a")
 {
 	using namespace cif::literals;
 
@@ -506,43 +539,40 @@ TEST_CASE("symm_2bi3_1a, *utf::tolerance(0.1f)")
 	auto struct_conn = db["struct_conn"];
 	auto atom_site = db["atom_site"];
 
-	for (const auto &[
-			asym1, seqid1, authseqid1, atomid1, symm1,
-			asym2, seqid2, authseqid2, atomid2, symm2,
-			dist] : struct_conn.find<
-				std::string,std::optional<int>,std::string,std::string,std::string,
-				std::string,std::optional<int>,std::string,std::string,std::string,
-				float>(
-			cif::key("ptnr1_symmetry") != "1_555" or cif::key("ptnr2_symmetry") != "1_555",
-			"ptnr1_label_asym_id", "ptnr1_label_seq_id", "ptnr1_auth_seq_id", "ptnr1_label_atom_id", "ptnr1_symmetry", 
-			"ptnr2_label_asym_id", "ptnr2_label_seq_id", "ptnr2_auth_seq_id", "ptnr2_label_atom_id", "ptnr2_symmetry", 
-			"pdbx_dist_value"
-		))
+	for (const auto &[asym1, seqid1, authseqid1, atomid1, symm1,
+			 asym2, seqid2, authseqid2, atomid2, symm2,
+			 dist] : struct_conn.find<std::string, std::optional<int>, std::string, std::string, std::string,
+			 std::string, std::optional<int>, std::string, std::string, std::string,
+			 float>(
+			 cif::key("ptnr1_symmetry") != "1_555" or cif::key("ptnr2_symmetry") != "1_555",
+			 "ptnr1_label_asym_id", "ptnr1_label_seq_id", "ptnr1_auth_seq_id", "ptnr1_label_atom_id", "ptnr1_symmetry",
+			 "ptnr2_label_asym_id", "ptnr2_label_seq_id", "ptnr2_auth_seq_id", "ptnr2_label_atom_id", "ptnr2_symmetry",
+			 "pdbx_dist_value"))
 	{
-		cif::point p1 = atom_site.find1<float,float,float>(
+		cif::point p1 = atom_site.find1<float, float, float>(
 			"label_asym_id"_key == asym1 and "label_seq_id"_key == seqid1 and "auth_seq_id"_key == authseqid1 and "label_atom_id"_key == atomid1,
 			"cartn_x", "cartn_y", "cartn_z");
-		cif::point p2 = atom_site.find1<float,float,float>(
+		cif::point p2 = atom_site.find1<float, float, float>(
 			"label_asym_id"_key == asym2 and "label_seq_id"_key == seqid2 and "auth_seq_id"_key == authseqid2 and "label_atom_id"_key == atomid2,
 			"cartn_x", "cartn_y", "cartn_z");
 
 		auto sa1 = c.symmetry_copy(p1, cif::sym_op(symm1));
 		auto sa2 = c.symmetry_copy(p2, cif::sym_op(symm2));
 
-		REQUIRE_THAT(cif::distance(sa1, sa2), Catch::Matchers::WithinAbs(dist, 0.5f));
+		CHECK_THAT(cif::distance(sa1, sa2), Catch::Matchers::WithinAbs(dist, 0.5f));
 
 		const auto &[d, p, so] = c.closest_symmetry_copy(p1, p2);
 
-		REQUIRE_THAT(p.m_x, Catch::Matchers::WithinAbs(sa2.m_x, 0.5f));
-		REQUIRE_THAT(p.m_y, Catch::Matchers::WithinAbs(sa2.m_y, 0.5f));
-		REQUIRE_THAT(p.m_z, Catch::Matchers::WithinAbs(sa2.m_z, 0.5f));
+		CHECK_THAT(p.m_x, Catch::Matchers::WithinAbs(sa2.m_x, 0.5f));
+		CHECK_THAT(p.m_y, Catch::Matchers::WithinAbs(sa2.m_y, 0.5f));
+		CHECK_THAT(p.m_z, Catch::Matchers::WithinAbs(sa2.m_z, 0.5f));
 
-		REQUIRE_THAT(d, Catch::Matchers::WithinAbs(dist, 0.5f));
+		CHECK_THAT(d, Catch::Matchers::WithinAbs(dist, 0.5f));
 		REQUIRE(so.string() == symm2);
 	}
 }
 
-TEST_CASE("symm_3bwh_1, *utf::tolerance(0.1f)")
+TEST_CASE("symm_3bwh_1")
 {
 	cif::file f(gTestDir / "3bwh.cif.gz");
 
@@ -557,15 +587,15 @@ TEST_CASE("symm_3bwh_1, *utf::tolerance(0.1f)")
 		{
 			if (a1 == a2)
 				continue;
-			
-			const auto&[ d, p, so ] = c.closest_symmetry_copy(a1.get_location(), a2.get_location());
 
-			REQUIRE_THAT(d, Catch::Matchers::WithinAbs(distance(a1.get_location(), p), 0.5f));
+			const auto &[d, p, so] = c.closest_symmetry_copy(a1.get_location(), a2.get_location());
+
+			CHECK_THAT(d, Catch::Matchers::WithinAbs(distance(a1.get_location(), p), 0.5f));
 		}
 	}
 }
 
-TEST_CASE("volume_3bwh_1, *utf::tolerance(0.1f)")
+TEST_CASE("volume_3bwh_1")
 {
 	cif::file f(gTestDir / "1juh.cif.gz");
 
@@ -573,6 +603,5 @@ TEST_CASE("volume_3bwh_1, *utf::tolerance(0.1f)")
 
 	cif::crystal c(db);
 
-	REQUIRE_THAT(c.get_cell().get_volume(), Catch::Matchers::WithinRel(741009.625f, 0.01f));
+	CHECK_THAT(c.get_cell().get_volume(), Catch::Matchers::WithinRel(741009.625f, 0.01f));
 }
-

test/unit-v2-test.cpp

@@ -26,21 +26,17 @@
 
 #include "test-main.hpp"
 
-#include <catch2/catch.hpp>
-
 #include <cif++.hpp>
 
-#include "cif++/dictionary_parser.hpp"
-
 #include <stdexcept>
 
 // --------------------------------------------------------------------
 
-cif::file operator""_cf(const char *text, size_t length)
+cif::file operator""_cf(const char *text, std::size_t length)
 {
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -52,6 +48,47 @@ cif::file operator""_cf(const char *text, size_t length)
 
 // --------------------------------------------------------------------
 
+TEST_CASE("text_1")
+{
+	CHECK(cif::iequals("TEST", "test"));
+	CHECK(cif::iequals(std::string_view{"TEST"}, std::string_view{"test"}));
+
+	CHECK(cif::icompare("TEST", "test") == 0);
+	CHECK(cif::icompare(std::string_view{"TEST"}, std::string_view{"test"}) == 0);
+
+	CHECK(cif::icompare("TEST1", "test") > 0);
+	CHECK(cif::icompare(std::string_view{"TEST1"}, std::string_view{"test"}) > 0);
+
+	CHECK(cif::icompare("aap", "noot") < 0);
+	CHECK(cif::icompare(std::string_view{"aap"}, std::string_view{"noot"}) < 0);
+}
+
+// --------------------------------------------------------------------
+
+TEST_CASE("from_chars_1")
+{
+auto f = R"(data_TEST
+#
+loop_
+_test.v
+616.487
+616.487000
+    )"_cf;
+
+	auto &db = f.front();
+	auto &c = db.front();
+
+	auto r1 = c.front();
+	REQUIRE(r1.get<double>("v") == 616.487);
+	REQUIRE(r1["v"].compare(616.487) == 0);
+
+	auto r2 = c.back();
+	REQUIRE(r2.get<double>("v") == 616.487);
+	REQUIRE(r2["v"].compare(616.487) == 0);
+}
+
+// --------------------------------------------------------------------
+
 TEST_CASE("id_1")
 {
 	REQUIRE(cif::cif_id_for_number(0) == "A");
@@ -103,7 +140,7 @@ TEST_CASE("cc_1")
 		float tv;
 		const auto &[ptr, ec] = cif::from_chars(txt.data(), txt.data() + txt.length(), tv);
 
-		REQUIRE(ec == std::errc());
+		CHECK_FALSE((bool)ec);
 		REQUIRE(tv == val);
 		if (ch != 0)
 			REQUIRE(*ptr == ch);
@@ -121,7 +158,7 @@ TEST_CASE("cc_2")
 		char buffer[64];
 		const auto &[ptr, ec] = cif::to_chars(buffer, buffer + sizeof(buffer), val, cif::chars_format::fixed, prec);
 
-		REQUIRE(ec == std::errc());
+		CHECK_FALSE((bool)ec);
 
 		REQUIRE(buffer == test);
 	}
@@ -242,7 +279,7 @@ TEST_CASE("r_2")
 {
 	cif::category c("foo");
 
-	for (size_t i = 1; i < 256; ++i)
+	for (std::size_t i = 1; i < 256; ++i)
 	{
 		c.emplace({ { "id", i },
 			{ "txt", std::string(i, 'x') } });
@@ -539,7 +576,7 @@ _test.value
 	REQUIRE(not t.empty());
 	REQUIRE(t.front()["name"].as<std::string>() == "aap");
 
-	auto t2 = test.find(cif::key("value") == 1.2f);
+	auto t2 = test.find(cif::key("value") == 1.2);
 	REQUIRE(not t2.empty());
 	REQUIRE(t2.front()["name"].as<std::string>() == "mies");
 }
@@ -568,12 +605,34 @@ _test.value
 	auto &test = db["test"];
 	REQUIRE(test.size() == 5);
 
-	REQUIRE(test.exists("value"_key == cif::null));
+	REQUIRE(test.contains("value"_key == cif::null));
 	REQUIRE(test.find("value"_key == cif::null).size() == 2);
 }
 
 // --------------------------------------------------------------------
 
+TEST_CASE("compare-with-float")
+{
+	auto f = R"(data_TEST
+#
+loop_
+_test.id
+_test.value
+1 1.0
+2 2.0
+3 3.0
+4 ?
+5 .
+    )"_cf;
+
+	auto &db = f.front();
+	auto &cat = db["test"];
+
+	CHECK(cat.find_first<int>(cif::key("value") == 1.0, "id") == 1);
+}
+
+// --------------------------------------------------------------------
+
 TEST_CASE("sw_1")
 {
 	using namespace cif::literals;
@@ -702,7 +761,7 @@ save__cat_2.desc
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -710,10 +769,9 @@ save__cat_2.desc
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -737,36 +795,60 @@ _cat_2.desc
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
-	auto &cat1 = f.front()["cat_1"];
-	auto &cat2 = f.front()["cat_2"];
+	SECTION("one")
+	{
+		auto &cat1 = f.front()["cat_1"];
+		auto &cat2 = f.front()["cat_2"];
 
-	REQUIRE(cat1.size() == 3);
-	REQUIRE(cat2.size() == 3);
+		REQUIRE(cat1.size() == 3);
+		REQUIRE(cat2.size() == 3);
 
-	cat1.erase(cif::key("id") == 1);
+		cat1.erase(cif::key("id") == 1);
 
-	REQUIRE(cat1.size() == 2);
-	REQUIRE(cat2.size() == 1);
+		REQUIRE(cat1.size() == 2);
+		REQUIRE(cat2.size() == 1);
 
-	// REQUIRE_THROWS_AS(cat2.emplace({
-	//     { "id", 4 },
-	//     { "parent_id", 4 },
-	//     { "desc", "moet fout gaan" }
-	// }), std::exception);
+		// REQUIRE_THROWS_AS(cat2.emplace({
+		//     { "id", 4 },
+		//     { "parent_id", 4 },
+		//     { "desc", "moet fout gaan" }
+		// }), std::exception);
 
-	REQUIRE_THROWS_AS(cat2.emplace({ { "id", "vijf" }, // <- invalid value
-						  { "parent_id", 2 },
-						  { "desc", "moet fout gaan" } }),
-		std::exception);
+		REQUIRE_THROWS_AS(cat2.emplace({ { "id", "vijf" }, // <- invalid value
+							{ "parent_id", 2 },
+							{ "desc", "moet fout gaan" } }),
+			std::exception);
+	}
+
+	// SECTION("two")
+	// {
+	// 	auto &cat1 = f.front()["cat_1"];
+	// 	auto &cat2 = f.front()["cat_2"];
+
+	// 	cat1.update_value(cif::all(), "id", [](std::string_view v) -> std::string
+	// 	{
+	// 		int vi;
+	// 		auto [ec, ptr] = std::from_chars(v.data(), v.data() + v.length(), vi);
+	// 		return std::to_string(vi + 1);
+	// 	});
+
+	// 	REQUIRE(cat1.find1<std::string>(cif::key("id") == 2, "name") == "Aap");
+	// 	REQUIRE(cat1.find1<std::string>(cif::key("id") == 3, "name") == "Noot");
+	// 	REQUIRE(cat1.find1<std::string>(cif::key("id") == 4, "name") == "Mies");
+
+	// 	REQUIRE(cat2.find1<int>(cif::key("id") == 1, "parent_id") == 2);
+	// 	REQUIRE(cat2.find1<int>(cif::key("id") == 2, "parent_id") == 2);
+	// 	REQUIRE(cat2.find1<int>(cif::key("id") == 3, "parent_id") == 3);
+	// }
 }
 
 // --------------------------------------------------------------------
@@ -831,7 +913,7 @@ save__cat_1.c
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -839,10 +921,9 @@ save__cat_1.c
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -858,14 +939,14 @@ mies Mies
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	auto &cat1 = f.front()["cat_1"];
 
@@ -993,7 +1074,7 @@ save__cat_2.desc
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -1001,10 +1082,9 @@ save__cat_2.desc
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -1031,14 +1111,14 @@ _cat_2.desc
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	auto &cat1 = f.front()["cat_1"];
 	auto &cat2 = f.front()["cat_2"];
@@ -1196,7 +1276,7 @@ save__cat_2.parent_id3
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -1204,10 +1284,9 @@ save__cat_2.parent_id3
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -1244,14 +1323,14 @@ _cat_2.parent_id3
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	auto &cat1 = f.front()["cat_1"];
 	auto &cat2 = f.front()["cat_2"];
@@ -1417,7 +1496,7 @@ cat_2 3 cat_2:cat_1:3
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -1425,10 +1504,9 @@ cat_2 3 cat_2:cat_1:3
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -1458,14 +1536,14 @@ _cat_2.parent_id3
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	auto &cat1 = f.front()["cat_1"];
 	auto &cat2 = f.front()["cat_2"];
@@ -1657,7 +1735,7 @@ cat_2 1 cat_2:cat_1:1
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -1665,10 +1743,9 @@ cat_2 1 cat_2:cat_1:1
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -1698,14 +1775,14 @@ _cat_2.parent_id_2
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	// auto &cat1 = f.front()["cat_1"];
 	auto &cat2 = f.front()["cat_2"];
@@ -2053,7 +2130,7 @@ cat_2 1 '_cat_2.num'  '_cat_3.num'  cat_3
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -2061,10 +2138,9 @@ cat_2 1 '_cat_2.num'  '_cat_3.num'  cat_3
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -2099,14 +2175,14 @@ _cat_3.num
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	auto &cat1 = f.front()["cat_1"];
 	auto &cat2 = f.front()["cat_2"];
@@ -2338,7 +2414,7 @@ cat_2 1 '_cat_2.num'  '_cat_3.num'  cat_3
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -2346,10 +2422,9 @@ cat_2 1 '_cat_2.num'  '_cat_3.num'  cat_3
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -2384,14 +2459,14 @@ _cat_3.num
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	auto &cat1 = f.front()["cat_1"];
 	auto &cat2 = f.front()["cat_2"];
@@ -2545,11 +2620,11 @@ _cat_3.num
 // 				bonded.insert({atom_id_1, atom_id_2});
 // 		}
 
-// 		for (size_t i = 0; i + 1 < atoms.size(); ++i)
+// 		for (std::size_t i = 0; i + 1 < atoms.size(); ++i)
 // 		{
 // 			auto label_i = atoms[i].labelAtomID();
 
-// 			for (size_t j = i + 1; j < atoms.size(); ++j)
+// 			for (std::size_t j = i + 1; j < atoms.size(); ++j)
 // 			{
 // 				auto label_j = atoms[j].labelAtomID();
 
@@ -2570,7 +2645,7 @@ _cat_3.num
 
 // 	auto &poly = structure.polymers().front();
 
-// 	for (size_t i = 0; i + 1 < poly.size(); ++i)
+// 	for (std::size_t i = 0; i + 1 < poly.size(); ++i)
 // 	{
 // 		auto C = poly[i].atomByID("C");
 // 		auto N = poly[i + 1].atomByID("N");
@@ -2672,7 +2747,7 @@ boo.data_.whatever
 
 	REQUIRE(test1.size() == sizeof(kS) / sizeof(T));
 
-	size_t i = 0;
+	std::size_t i = 0;
 	for (auto r : test1)
 	{
 		auto text = r.get<std::string>("text");
@@ -2728,7 +2803,7 @@ There it was!)",
 
 	REQUIRE(test1.size() == sizeof(kS) / sizeof(T));
 
-	size_t i = 0;
+	std::size_t i = 0;
 	for (auto r : test1)
 	{
 		auto text = r.get<std::string>("text");
@@ -2935,7 +3010,7 @@ save__cat_1.name
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -2943,10 +3018,9 @@ save__cat_1.name
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -2962,14 +3036,14 @@ _cat_1.name
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	REQUIRE(f.is_valid());
 
@@ -3130,7 +3204,7 @@ save__cat_1.name
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -3138,10 +3212,9 @@ save__cat_1.name
 
 	std::istream is_dict(&buffer);
 
-	auto &validator = cif::validator_factory::instance().construct_validator("test_dict.dic", is_dict);
+	auto &validator = cif::validator_factory::instance().add(cif::validator(is_dict));
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -3161,26 +3234,28 @@ _cat_1.name
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
-	REQUIRE(f.is_valid());
+	CHECK(f.is_valid());
 
 	std::stringstream ss;
 	ss << f;
 
 	cif::file f2(ss);
-	REQUIRE(f2.is_valid());
+	REQUIRE(f2.empty() == false);
+	f2.front().load_dictionary();
+	CHECK(f2.is_valid());
 
 	auto &audit_conform = f2.front()["audit_conform"];
-	REQUIRE(audit_conform.front()["dict_name"].as<std::string>() == "test_dict.dic");
-	REQUIRE(audit_conform.front()["dict_version"].as<float>() == 1.0);
+	CHECK(audit_conform.front()["dict_name"].as<std::string>() == "test_dict.dic");
+	CHECK(audit_conform.front()["dict_version"].as<float>() == 1.0);
 }
 
 // --------------------------------------------------------------------
@@ -3237,7 +3312,7 @@ save__cat_1.id_2
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -3245,10 +3320,9 @@ save__cat_1.id_2
 
 	std::istream is_dict(&buffer);
 
-	auto validator = cif::parse_dictionary("test", is_dict);
+	cif::validator validator(is_dict);
 
 	cif::file f;
-	f.set_validator(&validator);
 
 	// --------------------------------------------------------------------
 
@@ -3266,14 +3340,14 @@ _cat_1.id_2
 
 	struct data_membuf : public std::streambuf
 	{
-		data_membuf(char *text, size_t length)
+		data_membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
 	} data_buffer(const_cast<char *>(data), sizeof(data) - 1);
 
 	std::istream is_data(&data_buffer);
-	f.load(is_data);
+	f.load(is_data, validator);
 
 	auto &cat1 = f.front()["cat_1"];
 
@@ -3412,7 +3486,7 @@ TEST_CASE("compound_test_1")
 	cif::compound_factory::instance().push_dictionary(gTestDir / "REA_v2.cif");
 	auto compound = cif::compound_factory::instance().create("REA_v2");
 	REQUIRE(compound != nullptr);
-	REQUIRE(compound->id() == "REA_v2");
+	REQUIRE(cif::iequals(compound->id(), "REA_v2"));
 }
 
 // --------------------------------------------------------------------
@@ -3450,7 +3524,7 @@ ATOM      7  CD  PRO A   1      15.762  13.216  43.724  1.00 30.71           C)"
 
 	struct membuf : public std::streambuf
 	{
-		membuf(char *text, size_t length)
+		membuf(char *text, std::size_t length)
 		{
 			this->setg(text, text, text + length);
 		}
@@ -3468,3 +3542,29 @@ TEST_CASE("compound_not_found_test_1")
 	auto cmp = cif::compound_factory::instance().create("&&&");
 	REQUIRE(cmp == nullptr);
 }
+
+// --------------------------------------------------------------------
+// PDB2CIF tests
+
+TEST_CASE("pdb2cif_formula_weight")
+{
+	cif::compound_factory::instance().push_dictionary(gTestDir / "REA.cif");
+
+	cif::file a = cif::pdb::read(gTestDir / "pdb1cbs.ent.gz");
+	
+	auto fw = a.front()["entity"].find1<float>(cif::key("id") == 1, "formula_weight");
+	CHECK(std::abs(fw - 15581.802f) < 0.1f);
+
+	fw = a.front()["entity"].find1<float>(cif::key("id") == 2, "formula_weight");
+	CHECK(fw == 300.435f);
+
+	fw = a.front()["entity"].find1<float>(cif::key("id") == 3, "formula_weight");
+	CHECK(fw == 18.015f);
+}
+
+// --------------------------------------------------------------------
+
+TEST_CASE("update_values_with_provider")
+{
+
+}

test/validate-pdbx-test.cpp

@@ -0,0 +1,298 @@
+/*-
+ * SPDX-License-Identifier: BSD-2-Clause
+ *
+ * Copyright (c) 2020 NKI/AVL, Netherlands Cancer Institute
+ *
+ * Redistribution and use in source and binary forms, with or without
+ * modification, are permitted provided that the following conditions are met:
+ *
+ * 1. Redistributions of source code must retain the above copyright notice, this
+ *    list of conditions and the following disclaimer
+ * 2. Redistributions in binary form must reproduce the above copyright notice,
+ *    this list of conditions and the following disclaimer in the documentation
+ *    and/or other materials provided with the distribution.
+ *
+ * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ * ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ * WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ * DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ * ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ * (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ * LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ * ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ * (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+ */
+
+#include "test-main.hpp"
+
+#include <cif++.hpp>
+
+#include <stdexcept>
+
+// --------------------------------------------------------------------
+
+cif::file operator""_cf(const char *text, std::size_t length)
+{
+	struct membuf : public std::streambuf
+	{
+		membuf(char *text, std::size_t length)
+		{
+			this->setg(text, text, text + length);
+		}
+	} buffer(const_cast<char *>(text), length);
+
+	std::istream is(&buffer);
+	return cif::file(is);
+}
+
+// --------------------------------------------------------------------
+
+TEST_CASE("test-1")
+{
+	auto f = R"(data_1CBS
+# 
+_entry.id   1CBS 
+# 
+_entity.id                     1
+_entity.type                   polymer
+# 
+_entity_poly.entity_id                      1 
+_entity_poly.type                           'polypeptide(L)' 
+_entity_poly.nstd_linkage                   no 
+_entity_poly.nstd_monomer                   no 
+_entity_poly.pdbx_seq_one_letter_code       
+;PNFSG
+;
+_entity_poly.pdbx_seq_one_letter_code_can   
+;PNFSG
+;
+_entity_poly.pdbx_strand_id                 A 
+_entity_poly.pdbx_target_identifier         ? 
+# 
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.num 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.hetero 
+1 1   PRO n 
+1 2   ASN n 
+1 3   PHE n 
+1 4   SER n 
+1 5   GLY n 
+#
+loop_
+_struct_asym.id 
+_struct_asym.pdbx_blank_PDB_chainid_flag 
+_struct_asym.pdbx_modified 
+_struct_asym.entity_id 
+_struct_asym.details 
+A N N 1 ? 
+# 
+loop_
+_atom_type.symbol 
+C 
+N 
+O 
+S 
+# 
+loop_
+_atom_site.group_PDB 
+_atom_site.id 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.occupancy 
+_atom_site.B_iso_or_equiv 
+_atom_site.pdbx_formal_charge 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.pdbx_PDB_model_num 
+ATOM   2    C CA  . PRO A 1 1   ? 18.150 13.525 43.680 1.00 28.82 ? 1   PRO A CA  1 
+ATOM   9    C CA  . ASN A 1 2   ? 20.576 16.457 43.578 1.00 20.79 ? 2   ASN A CA  1 
+ATOM   17   C CA  . PHE A 1 3   ? 21.144 17.838 40.087 1.00 12.62 ? 3   PHE A CA  1 
+ATOM   28   C CA  . SER A 1 4   ? 23.170 20.780 41.464 1.00 11.30 ? 4   SER A CA  1 
+ATOM   34   C CA  . GLY A 1 5   ? 26.628 21.486 40.103 1.00 10.86 ? 5   GLY A CA  1 
+# 
+loop_
+_pdbx_poly_seq_scheme.asym_id 
+_pdbx_poly_seq_scheme.entity_id 
+_pdbx_poly_seq_scheme.seq_id 
+_pdbx_poly_seq_scheme.mon_id 
+_pdbx_poly_seq_scheme.ndb_seq_num 
+_pdbx_poly_seq_scheme.pdb_seq_num 
+_pdbx_poly_seq_scheme.auth_seq_num 
+_pdbx_poly_seq_scheme.pdb_mon_id 
+_pdbx_poly_seq_scheme.auth_mon_id 
+_pdbx_poly_seq_scheme.pdb_strand_id 
+_pdbx_poly_seq_scheme.pdb_ins_code 
+_pdbx_poly_seq_scheme.hetero 
+A 1 1   PRO 1   1   1   PRO PRO A . n 
+A 1 2   ASN 2   2   2   ASN ASN A . n 
+A 1 3   PHE 3   3   3   PHE PHE A . n 
+A 1 4   SER 4   4   4   SER SER A . n 
+A 1 5   GLY 5   5   5   GLY GLY A . n 
+# 
+)"_cf;
+
+	SECTION("Plain file")
+	{
+		REQUIRE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Delete one atom_site")
+	{
+		auto &db = f.front();
+		auto n = db["atom_site"].erase(cif::key("id") == 2);
+
+		REQUIRE(n == 1);
+
+		REQUIRE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Delete a pdbx_poly_seq_scheme record")
+	{
+		auto &db = f.front();
+		auto n = db["pdbx_poly_seq_scheme"].erase(cif::key("seq_id") == 2);
+
+		REQUIRE(n == 1);
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Delete an entity_poly_seq record")
+	{
+		auto &db = f.front();
+		auto n = db["entity_poly_seq"].erase(cif::key("num") == 2);
+
+		REQUIRE(n == 1);
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Delete an entity_poly record")
+	{
+		auto &db = f.front();
+		auto n = db["entity_poly"].erase(cif::key("entity_id") == 1);
+
+		REQUIRE(n == 1);
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Mutate an atom_site record")
+	{
+		auto &db = f.front();
+		auto r = db["atom_site"].find1(cif::key("id") == 9);
+		r.assign({
+			{ "label_comp_id", "ALA" },
+			{ "auth_comp_id", "ALA" }
+		});
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Hetero consistency")
+	{
+		auto &db = f.front();
+		db["entity_poly_seq"].emplace({ //
+			{ "entity_id", 1 },
+			{ "num", 1 },
+			{ "mon_id", "ALA" },
+			{ "hetero", "n" }
+		});
+
+		db["pdbx_poly_seq_scheme"].emplace({ //
+			{ "asym_id", "A" },
+			{ "entity_id", "1" },
+			{ "seq_id", "1" },
+			{ "mon_id", "ALA" },
+			{ "ndb_seq_num", "1" },
+			{ "pdb_seq_num", "1" },
+			{ "auth_seq_num", "1" },
+			{ "pdb_mon_id", "ALA" },
+			{ "auth_mon_id", "ALA" },
+			{ "pdb_strand_id", "A" },
+			{ "pdb_ins_code", "." },
+			{ "hetero", "n" }
+		});
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Missing hetero for record in atom_site")
+	{
+		auto &db = f.front();
+		
+		auto r1 = db["atom_site"].front();
+		cif::row_initializer cr(r1);
+		cr.set_value("id", "3");
+		cr.set_value("label_comp_id", "ALA");
+
+		db["atom_site"].emplace(std::move(cr));
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Missing letter in entity_poly.pdbx_seq_one_letter_code")
+	{
+		auto &db = f.front();
+		auto &entity_poly = db["entity_poly"];
+
+		entity_poly.front().assign({
+			{ "pdbx_seq_one_letter_code", "PNSG" }
+		});
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Too many letters in entity_poly.pdbx_seq_one_letter_code")
+	{
+		auto &db = f.front();
+		auto &entity_poly = db["entity_poly"];
+
+		entity_poly.front().assign({
+			{ "pdbx_seq_one_letter_code", "PNFSGX" }
+		});
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+
+	SECTION("Mismatch in entity_poly.pdbx_seq_one_letter_code")
+	{
+		auto &db = f.front();
+		auto &entity_poly = db["entity_poly"];
+
+		entity_poly.front().assign({
+			{ "pdbx_seq_one_letter_code", "PNASG" }
+		});
+
+		REQUIRE_FALSE(cif::pdb::is_valid_pdbx_file(f));
+	}
+}
+
+TEST_CASE("extended-dictionary-1")
+{
+	cif::add_file_resource("dssp-extension.dic", gTestDir / "dssp-extension.dic");
+
+	cif::VERBOSE = 2;
+
+	auto f = cif::pdb::read(gTestDir / "1cbs-dssp.cif");
+	CHECK(f.is_valid());
+}
+
+TEST_CASE("brak")
+{
+	auto f = cif::pdb::read(gTestDir / "brak.pdb");
+	CHECK(f.is_valid());
+}