Version bump, changelog updated

check compiler version

.gitignore

@@ -1,16 +1,14 @@
-obj.dbg/
-obj/
-.libs/
+build/
 .vscode/
+.vs/
 .pc/
-autom4te.cache/
-GNUmakefile
-include/cif++/Config.hpp
 tools/symop-map-generator
 test/unit-test
-libcifpp.pc
-libcifpp.la
-config.status
-config.log
-libtool
 test/pdb2cif-test
+test/rename-compound-test
+tools/update-libcifpp-data
+data/components.cif*
+CMakeSettings.json
+msvc/
+Testing/
+

.travis.yml

@@ -11,7 +11,7 @@ osx_image:
 
 compiler:
   - gcc
-  # - clang
+  - clang
 
 addons:
   apt:
@@ -19,18 +19,15 @@ addons:
       - libboost-all-dev
 
 before_install:
-  - if [ "$TRAVIS_OS_NAME" = "osx" ]; then brew update      ; fi
   - if [ "$TRAVIS_OS_NAME" = "osx" ]; then brew install make; fi
 
-  # - if [ "$TRAVIS_OS_NAME" = "osx" ]; then brew install boost make; fi
-
 script:
-  - ./configure
-  - if [ "$TRAVIS_OS_NAME" = "osx" ]; then gmake NO_REVISION=1             ; else make NO_REVISION=1             ; fi
-  - if [ "$TRAVIS_OS_NAME" = "osx" ]; then gmake test NO_REVISION=1        ; else make test NO_REVISION=1        ; fi
-  - if [ "$TRAVIS_OS_NAME" = "osx" ]; then sudo gmake NO_REVISION=1 install; else sudo make install NO_REVISION=1; fi
+  - if [ "$TRAVIS_OS_NAME" = "osx" ]; then ./configure --disable-shared --disable-revision --disable-download-ccd ; else ./configure --disable-revision --disable-download-ccd ; fi
+  - if [ "$TRAVIS_OS_NAME" = "osx" ]; then gmake                        ; else make             ; fi
+  - if [ "$TRAVIS_OS_NAME" = "osx" ]; then gmake test                   ; else make test        ; fi
+  - if [ "$TRAVIS_OS_NAME" = "osx" ]; then sudo gmake install           ; else sudo make install; fi
 
-jobs:
-  allow_failures:
-    - os: osx
+# jobs:
+#   allow_failures:
+#     - os: osx
 

CMakeLists.txt

@@ -0,0 +1,490 @@
+# SPDX-License-Identifier: BSD-2-Clause
+
+# Copyright (c) 2021 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.
+
+cmake_minimum_required(VERSION 3.16)
+
+# set the project name
+project(cifpp VERSION 2.0.2 LANGUAGES CXX)
+
+list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
+
+enable_testing()
+
+include(GNUInstallDirs)
+include(CheckFunctionExists)
+include(CheckIncludeFiles)
+include(CheckLibraryExists)
+include(CMakePackageConfigHelpers)
+include(Dart)
+include(FindFilesystem)
+include(GenerateExportHeader)
+
+set(CXX_EXTENSIONS OFF)
+set(CMAKE_CXX_STANDARD 17)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+
+find_package(Filesystem REQUIRED)
+
+if("${CMAKE_CXX_COMPILER_ID}" STREQUAL "GNU")
+	# https://stackoverflow.com/questions/63902528/program-crashes-when-filesystempath-is-destroyed
+	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()
+
+# Building shared libraries?
+option(BUILD_SHARED_LIBS "Build a shared library instead of a static one" OFF)
+
+# We do not want to write an export file for all our symbols...
+set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS ON)
+
+# Optionally build a version to be installed inside CCP4
+option(BUILD_FOR_CCP4 "Build a version to be installed in CCP4" OFF)
+if(BUILD_FOR_CCP4)
+	if("$ENV{CCP4}" STREQUAL "" OR NOT EXISTS $ENV{CCP4})
+		message(FATAL_ERROR "A CCP4 built was requested but CCP4 was not sourced")
+	else()
+		list(APPEND CMAKE_MODULE_PATH "$ENV{CCP4}")
+		list(APPEND CMAKE_PREFIX_PATH "$ENV{CCP4}")
+		set(CMAKE_INSTALL_PREFIX "$ENV{CCP4}")
+
+		# This is the only option:
+		if(WIN32)
+			set(BUILD_SHARED_LIBS ON)
+		endif()
+	endif("$ENV{CCP4}" STREQUAL "" OR NOT EXISTS $ENV{CCP4})
+endif()
+
+# Check if CCP4 is available
+if(EXISTS "$ENV{CCP4}")
+	set(CCP4 $ENV{CCP4})
+	set(CLIBD ${CCP4}/lib/data)
+endif()
+if(CCP4 AND NOT CLIBD)
+	set(CLIBD ${CCP4}/lib/data)
+endif()
+
+# When CCP4 is sourced in the environment, we can recreate the symmetry operations table
+if(EXISTS "${CCP4}")
+	if(RECREATE_SYMOP_DATA AND NOT EXISTS "${CLIBD}/syminfo.lib")
+		message(WARNING "Symop data table recreation requested, but file syminfo.lib was not found in ${CLIBD}")
+		set(RECREATE_SYMOP_DATA OFF)
+	else()
+		option(RECREATE_SYMOP_DATA "Recreate SymOp data table in case it is out of date" ON)
+	endif()
+else()
+	set(RECREATE_SYMOP_DATA OFF)
+	message("Not trying to recreate SymOpTable_data.hpp since CCP4 is not defined")
+endif()
+
+# set(CMAKE_DEBUG_POSTFIX d)
+
+if(MSVC)
+    # make msvc standards compliant...
+    add_compile_options(/permissive-)
+
+	macro(get_WIN32_WINNT version)
+		if (WIN32 AND CMAKE_SYSTEM_VERSION)
+			set(ver ${CMAKE_SYSTEM_VERSION})
+			string(REPLACE "." "" ver ${ver})
+			string(REGEX REPLACE "([0-9])" "0\\1" ver ${ver})
+
+			set(${version} "0x${ver}")
+		endif()
+	endmacro()
+
+	get_WIN32_WINNT(ver)
+	add_definitions(-D_WIN32_WINNT=${ver})
+
+	# On Windows, do not install in the system location
+	if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT AND NOT BUILD_FOR_CCP4)
+		message(STATUS "The library and auxiliary files will be installed in $ENV{LOCALAPPDATA}/${PROJECT_NAME}")
+		set(CMAKE_INSTALL_PREFIX "$ENV{LOCALAPPDATA}/${PROJECT_NAME}" CACHE PATH "..." FORCE)
+	endif()
+
+	# Find out the processor type for the target
+	if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "AMD64")
+		set(COFF_TYPE "x64")
+	elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "i386")
+		set(COFF_TYPE "x86")
+	elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "ARM64")
+		set(COFF_TYPE "arm64")
+	else()
+		message(FATAL_ERROR "Unsupported or unknown processor type ${CMAKE_SYSTEM_PROCESSOR}")
+	endif()	
+
+	set(COFF_SPEC "--coff=${COFF_TYPE}")
+
+	# for mrc, just in case
+	list(APPEND CMAKE_PREFIX_PATH "$ENV{LOCALAPPDATA}/mrc")
+endif()
+
+if(UNIX AND NOT APPLE AND NOT BUILD_FOR_CCP4 AND CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+	# On Linux, install in the $HOME/.local folder by default
+	message(STATUS "The library and auxiliary files will be installed in $ENV{HOME}/.local")
+	set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "..." FORCE)
+endif()
+
+# Optionally use mrc to create resources
+
+if(WIN32 AND BUILD_SHARED_LIBS)
+	message("Not using resources when building shared libraries for Windows")
+else()
+	find_program(MRC mrc)
+
+	if(MRC)
+		option(USE_RSRC "Use mrc to create resources" ON)
+	else()
+		message("Using resources not possible since mrc was not found")
+	endif()
+
+	if(USE_RSRC STREQUAL "ON")
+		set(USE_RSRC 1)
+
+		message("Using resources compiled with ${MRC}")
+		add_compile_definitions(USE_RSRC)
+	endif()
+endif()
+
+# Libraries
+
+set(CMAKE_THREAD_PREFER_PTHREAD)
+set(THREADS_PREFER_PTHREAD_FLAG)
+find_package(Threads)
+
+set(Boost_DETAILED_FAILURE_MSG ON)
+if(NOT BUILD_SHARED_LIBS)
+	set(Boost_USE_STATIC_LIBS ON)
+endif()
+find_package(Boost 1.70.0 REQUIRED COMPONENTS system iostreams regex program_options)
+
+if(NOT MSVC AND Boost_USE_STATIC_LIBS)
+	find_package(ZLIB REQUIRED)
+	find_package(BZip2 REQUIRED)
+endif()
+
+# Create a revision file, containing the current git version info
+
+find_package(Git)
+if(GIT_FOUND AND EXISTS "${CMAKE_SOURCE_DIR}/.git")
+	include(GetGitRevisionDescription)
+    get_git_head_revision(REFSPEC COMMITHASH)
+
+	# Generate our own version string
+	git_describe_working_tree(BUILD_VERSION_STRING --match=build --dirty)
+else()
+    message(WARNING "Git not found, cannot set version info")
+
+    SET(BUILD_VERSION_STRING ${PROJECT_VERSION})
+endif()
+
+# generate version.h
+string(TIMESTAMP BUILD_DATE_TIME "%Y-%m-%dT%H:%M:%SZ" UTC)
+configure_file("${CMAKE_SOURCE_DIR}/src/revision.hpp.in" "${CMAKE_BINARY_DIR}/revision.hpp" @ONLY)
+
+# SymOp data table
+if(RECREATE_SYMOP_DATA)
+	# The tool to create the table
+
+	add_executable(symop-map-generator "${CMAKE_SOURCE_DIR}/tools/symop-map-generator.cpp")
+
+	target_link_libraries(symop-map-generator Threads::Threads ${Boost_LIBRARIES} std::filesystem ${ZLIB_LIBRARIES} ${BZip2_LIBRARIES})
+	if(Boost_INCLUDE_DIR)
+		target_include_directories(symop-map-generator PUBLIC ${Boost_INCLUDE_DIR})
+	endif()
+
+	set($ENV{CLIBD} ${CLIBD})
+	
+	add_custom_command(
+		OUTPUT ${CMAKE_SOURCE_DIR}/src/SymOpTable_data.hpp
+		COMMAND $<TARGET_FILE:symop-map-generator> ${CLIBD}/syminfo.lib ${CMAKE_SOURCE_DIR}/src/SymOpTable_data.hpp
+		)
+	
+	add_custom_target(
+		OUTPUT ${CMAKE_SOURCE_DIR}/src/SymOpTable_data.hpp
+		DEPENDS symop-map-generator "$ENV{CLIBD}/syminfo.lib"
+	)
+endif()
+
+# Sources
+
+set(project_sources 
+	${PROJECT_SOURCE_DIR}/src/AtomType.cpp
+	${PROJECT_SOURCE_DIR}/src/BondMap.cpp
+	${PROJECT_SOURCE_DIR}/src/Cif++.cpp
+	${PROJECT_SOURCE_DIR}/src/Cif2PDB.cpp
+	${PROJECT_SOURCE_DIR}/src/CifParser.cpp
+	${PROJECT_SOURCE_DIR}/src/CifUtils.cpp
+	${PROJECT_SOURCE_DIR}/src/CifValidator.cpp
+	${PROJECT_SOURCE_DIR}/src/Compound.cpp
+	${PROJECT_SOURCE_DIR}/src/PDB2Cif.cpp
+	${PROJECT_SOURCE_DIR}/src/PDB2CifRemark3.cpp
+	${PROJECT_SOURCE_DIR}/src/Point.cpp
+	${PROJECT_SOURCE_DIR}/src/Secondary.cpp
+	${PROJECT_SOURCE_DIR}/src/Structure.cpp
+	${PROJECT_SOURCE_DIR}/src/Symmetry.cpp
+	${PROJECT_SOURCE_DIR}/src/TlsParser.cpp
+)
+
+set(project_headers 
+	${PROJECT_SOURCE_DIR}/include/cif++/AtomType.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/BondMap.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/Cif++.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/Cif2PDB.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/CifParser.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/CifUtils.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/CifValidator.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/Compound.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/Matrix.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/PDB2Cif.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/PDB2CifRemark3.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/Point.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/Secondary.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/Structure.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/Symmetry.hpp
+	${PROJECT_SOURCE_DIR}/include/cif++/TlsParser.hpp
+)
+
+add_library(cifpp ${project_sources} ${project_headers} ${CMAKE_SOURCE_DIR}/src/SymOpTable_data.hpp)
+set_target_properties(cifpp PROPERTIES POSITION_INDEPENDENT_CODE ON)
+
+target_include_directories(cifpp
+	PUBLIC
+	"$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include>"
+	"$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>"
+	${Boost_INCLUDE_DIR}
+)
+
+target_include_directories(cifpp
+	PRIVATE
+	${CMAKE_BINARY_DIR}
+)
+
+target_link_libraries(cifpp Threads::Threads ${Boost_LIBRARIES} std::filesystem ${ZLIB_LIBRARIES} ${BZip2_LIBRARIES})
+
+if (CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
+    target_link_options(cifpp PRIVATE -undefined dynamic_lookup)
+endif (CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
+
+option(DOWNLOAD_CCD "Download the CCD file components.cif during installation" OFF)
+if(DOWNLOAD_CCD)
+	# download the components.cif file from CCD
+	set(COMPONENTS_CIF ${PROJECT_SOURCE_DIR}/data/components.cif)
+
+	if (NOT EXISTS ${COMPONENTS_CIF})
+
+		if (NOT EXISTS ${PROJECT_SOURCE_DIR}/data)
+			file(MAKE_DIRECTORY ${PROJECT_SOURCE_DIR}/data/)
+		endif()
+
+		find_program(GUNZIP gunzip)
+
+		if(GUNZIP)
+			file(DOWNLOAD ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz ${COMPONENTS_CIF}.gz
+				SHOW_PROGRESS)
+			add_custom_command(OUTPUT ${COMPONENTS_CIF}
+				COMMAND ${GUNZIP} ${COMPONENTS_CIF}.gz
+				WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}/data/)
+		else()
+			file(DOWNLOAD ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif ${COMPONENTS_CIF}
+				SHOW_PROGRESS)
+		endif()
+	endif()
+
+	add_custom_target(COMPONENTS ALL DEPENDS ${COMPONENTS_CIF})
+endif()
+
+if(UNIX)
+	option(INSTALL_UPDATE_SCRIPT "Install the script to update CCD and dictionary files" OFF)
+	if(INSTALL_UPDATE_SCRIPT)
+		set(CIFPP_CACHE_DIR "/var/cache/libcifpp")
+		if(NOT "${CIFPP_CACHE_DIR}" STREQUAL "OFF")
+			target_compile_definitions(cifpp PUBLIC CACHE_DIR="${CIFPP_CACHE_DIR}")
+		endif()
+	endif()
+endif()
+
+generate_export_header(cifpp
+	EXPORT_FILE_NAME cif++/Cif++Export.hpp)
+
+set(INCLUDE_INSTALL_DIR ${CMAKE_INSTALL_INCLUDEDIR} )
+set(LIBRARY_INSTALL_DIR ${CMAKE_INSTALL_LIBDIR} )
+set(SHARE_INSTALL_DIR ${CMAKE_INSTALL_DATADIR}/libcifpp)
+
+target_compile_definitions(cifpp PUBLIC DATA_DIR="${CMAKE_INSTALL_PREFIX}/${SHARE_INSTALL_DIR}")
+
+# Install rules
+
+install(TARGETS cifpp
+	EXPORT cifppTargets
+	ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
+	LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
+	RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
+	INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
+
+install(EXPORT cifppTargets
+	FILE "cifppTargets.cmake"
+	NAMESPACE cifpp::
+	DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp
+)
+
+install(
+	DIRECTORY include/cif++
+	DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
+	COMPONENT Devel
+)
+
+install(
+	FILES "${CMAKE_CURRENT_BINARY_DIR}/cif++/Cif++Export.hpp"
+	DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/cif++
+	COMPONENT Devel
+)
+
+install(FILES
+	${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
+	${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx_v50.dic
+	${COMPONENTS_CIF}
+	DESTINATION ${SHARE_INSTALL_DIR}
+)
+
+configure_package_config_file(Config.cmake.in
+	${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifppConfig.cmake
+	INSTALL_DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp
+	PATH_VARS INCLUDE_INSTALL_DIR LIBRARY_INSTALL_DIR SHARE_INSTALL_DIR
+)
+
+install(FILES
+		"${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifppConfig.cmake"
+		"${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifppConfigVersion.cmake"
+	DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/cifpp
+	COMPONENT Devel
+)
+
+set(cifpp_MAJOR_VERSION ${CMAKE_PROJECT_VERSION_MAJOR})
+set_target_properties(cifpp PROPERTIES
+	VERSION ${PROJECT_VERSION}
+	SOVERSION ${cifpp_MAJOR_VERSION}
+	INTERFACE_cifpp_MAJOR_VERSION ${cifpp_MAJOR_VERSION})
+
+set_property(TARGET cifpp APPEND PROPERTY
+  COMPATIBLE_INTERFACE_STRING cifpp_MAJOR_VERSION
+)
+
+write_basic_package_version_file(
+  "${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifppConfigVersion.cmake"
+  VERSION ${PROJECT_VERSION}
+  COMPATIBILITY AnyNewerVersion
+)
+
+# pkgconfig support
+
+set(prefix      ${CMAKE_INSTALL_PREFIX})
+set(exec_prefix ${CMAKE_INSTALL_PREFIX})
+set(libdir      ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR})
+set(includedir  ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR})
+
+configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libcifpp.pc.in
+	${CMAKE_CURRENT_BINARY_DIR}/libcifpp.pc.in @ONLY)
+file(GENERATE OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.pc
+	INPUT ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.pc.in)
+install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig)
+
+# Unit tests
+
+option(CIFPP_BUILD_TESTS "Build test exectuables" OFF)
+
+if(CIFPP_BUILD_TESTS)
+
+	if(USE_RSRC)
+		add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cifpp_test_rsrc.obj
+			COMMAND ${MRC} -o ${CMAKE_CURRENT_BINARY_DIR}/cifpp_test_rsrc.obj ${CMAKE_SOURCE_DIR}/rsrc/mmcif_pdbx_v50.dic ${COFF_SPEC}
+		)
+		set(CIFPP_TEST_RESOURCE ${CMAKE_CURRENT_BINARY_DIR}/cifpp_test_rsrc.obj)
+	endif()
+
+	list(APPEND CIFPP_tests
+		# pdb2cif
+		rename-compound
+		structure
+		unit)
+
+	foreach(CIFPP_TEST IN LISTS CIFPP_tests)
+		set(CIFPP_TEST "${CIFPP_TEST}-test")
+		set(CIFPP_TEST_SOURCE "${CMAKE_CURRENT_SOURCE_DIR}/test/${CIFPP_TEST}.cpp")
+
+		add_executable(${CIFPP_TEST} ${CIFPP_TEST_SOURCE} ${CIFPP_TEST_RESOURCE})
+
+		target_include_directories(${CIFPP_TEST} PRIVATE
+			${CMAKE_CURRENT_SOURCE_DIR}/include
+			${CMAKE_CURRENT_BINARY_DIR}  # for config.h
+		)
+
+		target_link_libraries(${CIFPP_TEST} PRIVATE Threads::Threads cifpp ${Boost_LIBRARIES} std::filesystem ${ZLIB_LIBRARIES} ${BZip2_LIBRARIES})
+	
+		if(MSVC)
+			# Specify unwind semantics so that MSVC knowns how to handle exceptions
+			target_compile_options(${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}> -- ${PROJECT_SOURCE_DIR}/test)
+
+		add_test(NAME ${CIFPP_TEST}
+			COMMAND $<TARGET_FILE:${CIFPP_TEST}> -- ${PROJECT_SOURCE_DIR}/test)
+
+	endforeach()
+endif()
+
+message("Will install in ${CMAKE_INSTALL_PREFIX}")
+
+# Optionally install the update scripts for CCD and dictionary files
+
+if(INSTALL_UPDATE_SCRIPT)
+	set(CIFPP_CRON_DIR "$ENV{DESTDIR}/etc/cron.weekly")
+
+	configure_file(${CMAKE_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 ${CIFPP_CACHE_DIR})
+	install(DIRECTORY DESTINATION "$ENV{DESTDIR}/etc/libcifpp/cache-update.d")
+
+	# a config to, to make it complete
+	if(NOT EXISTS "$ENV{DESTDIR}/etc/libcifpp.conf")
+		file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.conf [[# Uncomment the next line to enable automatic updates
+# update=true
+]])
+		install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libcifpp.conf DESTINATION "$ENV{DESTDIR}/etc")
+		install(CODE "message(\"A configuration file has been written to $ENV{DESTDIR}/etc/libcifpp.conf, please edit this file to enable automatic updates\")")
+	endif()
+
+	target_compile_definitions(cifpp PUBLIC CACHE_DIR="${CIFPP_CACHE_DIR}")
+endif()
+

Config.cmake.in

@@ -0,0 +1,16 @@
+@PACKAGE_INIT@
+
+include(CMakeFindDependencyMacro)
+find_dependency(Boost 1.70.0 REQUIRED COMPONENTS system iostreams regex program_options)
+if(NOT WIN32)
+find_dependency(ZLIB)
+find_dependency(BZip2)
+endif()
+
+INCLUDE("${CMAKE_CURRENT_LIST_DIR}/cifppTargets.cmake")
+
+set_and_check(CIFPP_INCLUDE_DIR "@PACKAGE_INCLUDE_INSTALL_DIR@")
+set_and_check(CIFPP_LIBRARY_DIR "@PACKAGE_LIBRARY_INSTALL_DIR@")
+set_and_check(CIFPP_SHARE_DIR "@PACKAGE_SHARE_INSTALL_DIR@")
+
+check_required_components(cifpp)

GNUmakefile.in

@@ -1,268 +0,0 @@
-# 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.
-
-# makefile for libcifpp
-
-.PHONY: firstTarget
-firstTarget: all
-
-CXX					= @CXX@
-CXXFLAGS			= @CXXFLAGS@ @BOOST_CPPFLAGS@ @LIBBZ2_CPPFLAGS@
-LDFLAGS				= @LDFLAGS@ @LIBS@ @BOOST_LDFLAGS@ @LIBBZ2_LDFLAGS@
-LIBS				= @LIBS@ \
-					  @BOOST_IOSTREAMS_LIB@ \
-					  @BOOST_DATE_TIME_LIB@
-
-prefix				= @prefix@
-exec_prefix			= @exec_prefix@
-libdir				= @libdir@
-includedir			= @includedir@
-datarootdir			= @datarootdir@
-datadir				= @datadir@
-pkgconfigdir		= $(libdir)/pkgconfig
-
-CCP4DIR				= @CCP4@
-CLIBD				= $(CCP4DIR:%=%/lib/data)
-
-CACHE_DIR			= /var/cache/libcifpp
-
-DEFINES				+= CACHE_DIR='"$(CACHE_DIR)"'
-
-GNUmakefile: config.status GNUmakefile.in
-	$(SHELL) ./config.status
-
-ifeq "$(CHECK_CONFIG)" "1"
-
-config.status: configure
-	$(SHELL) ./config.status --recheck
-
-configure: configure.ac
-	autoconf
-
-endif
-
-LIB_NAME			= @PACKAGE_NAME@
-LIB_VERSION			= @LIBCIF_LT_VERSION@
-LIB_CURRENT			= @LIBCIF_LT_CURRENT@
-LIB_TARGET			= $(LIB_NAME).la
-VERSION             = @LIBCIF_SEMANTIC_VERSION@
-DIST_NAME           = @PACKAGE_NAME@-$(subst :,.,$(VERSION))
-
-# libtool stuff
-
-LIBTOOL_DEPS = @LIBTOOL_DEPS@
-libtool: $(LIBTOOL_DEPS)
-	$(SHELL) ./config.status libtool
-
-LIBTOOL = $(SHELL) @abs_top_builddir@/libtool
-CXXCOMPILE = $(LIBTOOL) --silent --tag=CXX --mode=compile $(CXX) $(CXXFLAGS)
-CXXLINK = $(LIBTOOL) --silent --tag=CXX --mode=link $(CXX) $(CXXFLAGS) $(LDFLAGS) -version-info $(LIB_VERSION) -o $@
-
-# main build variables
-CXXFLAGS            += -Wall -Wno-multichar -I include
-
-# Use the DEBUG flag to build debug versions of the code
-DEBUG               = @DEBUG@
-
-ifeq "$(DEBUG)" "1"
-DEFINES				+= DEBUG
-CXXFLAGS            += -g -O0
-LDFLAGS				+= -g
-else
-CXXFLAGS			+= -O2
-DEFINES				+= NDEBUG
-endif
-
-# targets
-
-VPATH += src:test
-
-CXXFLAGS			+= $(DEFINES:%=-D%)
-
-OBJDIR = obj
-ifeq "$(DEBUG)" "1"
-	OBJDIR	:= $(OBJDIR).dbg
-endif
-
-$(OBJDIR):
-	mkdir -p $(OBJDIR)
-
-OBJECTS		= $(OBJDIR)/AtomType.lo \
-			  $(OBJDIR)/Cif2PDB.lo \
-			  $(OBJDIR)/Cif++.lo \
-			  $(OBJDIR)/CifParser.lo \
-			  $(OBJDIR)/CifUtils.lo \
-			  $(OBJDIR)/CifValidator.lo \
-			  $(OBJDIR)/Compound.lo \
-			  $(OBJDIR)/PDB2Cif.lo \
-			  $(OBJDIR)/PDB2CifRemark3.lo \
-			  $(OBJDIR)/Point.lo \
-			  $(OBJDIR)/Secondary.lo \
-			  $(OBJDIR)/Structure.lo \
-			  $(OBJDIR)/Symmetry.lo \
-			  $(OBJDIR)/TlsParser.lo
-
-ifneq "$(CCP4DIR)" ""
-
-# Special rules to generate symmetry operation number table
-tools/symop-map-generator: tools/symop-map-generator.cpp
-
-src/SymOpTable_data.cpp: tools/symop-map-generator $(CLIBD)/symop.lib
-	tools/symop-map-generator > $@
-
-$(OBJDIR)/Symmetry.lo: src/SymOpTable_data.cpp
-
-endif
-
-# We have development releases and official releases, for each we
-# maintain different versioning schemes.
-
-ifneq "x@UPDATE_REVISION@" "x"
-
-REVISION = $(shell git log --pretty=format:%h --max-count=1)
-REVISION_FILE = version-info-$(REVISION).txt
-
-$(REVISION_FILE):
-	rm -f version-info-*.txt
-	@ echo libcifpp-version: $(VERSION) > $@
-	@ git describe --match=build --dirty >> $@
-	@ git log --pretty=medium --date=iso8601 -1 >> $@
-
-src/revision.hpp: $(REVISION_FILE)
-	@ echo 'const char kRevision[] = R"(' > $@
-	@ cat $? >> $@
-	@ echo ')";' >> $@
-
-else
-
-src/revision.hpp:
-	@ echo 'const char kRevision[] = R"(' > $@
-	@ echo libcifpp-version: $(VERSION) >> $@
-	@ echo ')";' >> $@
-
-endif
-
-$(OBJDIR)/CifUtils.o: src/revision.hpp
-
-$(OBJDIR)/CifUtils.lo: src/revision.hpp
-$(LIB_TARGET): $(OBJECTS)
-	$(CXXLINK) -rpath $(libdir) $(OBJECTS) $(LIBS)
-
-.PHONY: lib
-lib: $(LIB_TARGET)
-
-.PHONY: all
-all: $(LIB_TARGET)
-
--include $(OBJECTS:%.lo=%.d)
-
-$(OBJECTS:.lo=.d):
-
-$(OBJDIR)/%.lo: %.cpp | $(OBJDIR)
-	@ echo ">>" $<
-	@ $(CXXCOMPILE) -MT $@ -MD -MP -MF $(OBJDIR)/$*.d -c -o $@ $<
-
-$(OBJDIR)/%.o: %.cpp | $(OBJDIR)
-	@ echo ">>" $<
-	@ $(CXX) $(CXXFLAGS) -MT $@ -MD -MP -MF $(OBJDIR)/$*.d -c -o $@ $<
-
-.PHONY: clean
-clean:
-	rm -rf .libs $(OBJDIR)/* $(LIB_TARGET)
-
-.PHONY: distclean
-distclean: clean
-	rm -f libtool config.lt
-	rm -f config.status config.cache config.log configure.lineno config.status.lineno
-	rm -f GNUmakefile
-
-# Test rules
-
-define TEST_template =
-
--include $$(OBJDIR)/$(1)-test.d
-
-$(1)_OBJECTS = $$(OBJDIR)/$(1)-test.o
-
-test/$(1)-test: $(LIB_TARGET) $$($(1)_OBJECTS)
-	@ echo ">>> building $(1)-test"
-	$(LIBTOOL) --silent --tag=CXX --mode=link $(CXX) $(CXXFLAGS) $(LDFLAGS) -o $$@ $$($(1)_OBJECTS) -L.libs -lcifpp $(LIBS)
-
-.PHONY: $(1)-test
-$(1)-test: test/$(1)-test
-	cd test; LD_LIBRARY_PATH=../.libs ./$(1)-test $$($(1)_PARAMS)
-
-endef
-
-TESTS = unit
-
-$(foreach part,$(TESTS),$(eval $(call TEST_template,$(part))))
-
-.PHONY: test
-test: $(TESTS:%=%-test)
-
-HEADERS = \
-	AtomType.hpp \
-	CifParser.hpp \
-	Compound.hpp \
-	PDB2CifRemark3.hpp \
-	Structure.hpp \
-	Cif2PDB.hpp \
-	CifUtils.hpp \
-	Config.hpp \
-	Point.hpp \
-	Symmetry.hpp \
-	Cif++.hpp \
-	CifValidator.hpp \
-	PDB2Cif.hpp \
-	Secondary.hpp \
-	TlsParser.hpp
-
-.PHONY: install
-install: lib
-	install -d $(libdir)
-	$(LIBTOOL) --mode=install install $(LIB_TARGET) $(libdir)
-	install -d $(CACHE_DIR)
-	for d in isomers.txt dictionaries/mmcif_ddl.dic dictionaries/mmcif_pdbx_v50.dic; do \
-		install -m644 rsrc/$$d $(CACHE_DIR)/; \
-	done
-	if [ -d /etc/cron.weekly ]; then \
-		install -m755 tools/update-dictionaries-script /etc/cron.weekly/libcifpp; \
-	fi
-	install -d $(includedir)/cif++
-	for f in $(HEADERS); do install include/cif++/$$f $(includedir)/cif++/$$f; done
-	install -d $(pkgconfigdir)
-	install -m 644 $(LIB_NAME).pc $(pkgconfigdir)/$(LIB_NAME).pc
-
-dist-clean: clean
-
-.PHONY: dist
-dist:
-	rm -rf $(DIST_NAME)
-	mkdir $(DIST_NAME)
-	git archive trunk | tar -x -C $(DIST_NAME)
-	tar czf $(DIST_NAME).tgz $(DIST_NAME)
-	rm -rf $(DIST_NAME)
-
-FORCE:

README.md

@@ -1,32 +1,47 @@
-[![Build Status](https://travis-ci.org/PDB-REDO/libcifpp.svg?branch=trunk)](https://travis-ci.org/PDB-REDO/libcifpp)
-
 libcifpp
 ========
 
 This library contains code to work with mmCIF and PDB files.
 
-
 Requirements
 ------------
 
 The code for this library was written in C++17. You therefore need a
 recent compiler to build it. For the development gcc 9.3 and clang 9.0
-have been used.
+have been used as well as MSVC version 2019.
 
 Other requirements are:
 
-- GNU make version 4.1 or higher.
-- Boost libraries, at least version 1.71
+- Boost libraries, at least version 1.70
 - [mrc](https://github.com/mhekkel/mrc), a resource compiler that
   allows including data files into the executable making them easier to
-  install. Strictly this is optional, but at the expense of a lot of
-  functionality.
+  install. Strictly this is optional, but at the expense of functionality.
 
 Building
 --------
 
-Simply configure, make and make install.
+This library uses [cmake](https://cmake.org). The usual way of building
+and installing is to create a `build` directory and run cmake there.
+
+On linux e.g. you would issue the following commands:
+
+```
+	git clone https://github.com/PDB-REDO/libcifpp.git
+	cd libcifpp
+	mkdir build
+	cd build
+	cmake ..
+	cmake --build . --config Release
+	ctest -C Release
+	cmake --install .
+```
+This checks out the source code from github, creates a new directory
+where cmake stores its files. Run a configure, build the code and run
+tests. And then it installs the library and auxiliary files.
+
+The default is to install everything in `$HOME/.local` on Linux and
+`%LOCALAPPDATA%` on Windows (the AppData/Local folder in your home directory).
+You can change this by specifying the prefix with the
+[CMAKE_INSTALL_PREFIX](https://cmake.org/cmake/help/v3.21/variable/CMAKE_INSTALL_PREFIX.html)
+variable.
 
-There's one configure flag that might be of interest: if you specify
-DEBUG=1 the make will create a debug version by default. Otherwise,
-you can run make with DEBUG=1 to create a debug version.

changelog

@@ -0,0 +1,28 @@
+Version 2.0.2
+- Added configuration flag to disable downloading CCD data during build
+  Note that there are now two flags for CCD data:
+  DOWNLOAD_CCD to enable downloading during build
+  INSTALL_UPDATE_SCRIPT to install an update mechanism for this file
+- Updated unit tests to work even if no CCD data is available
+
+Version 2.0.1
+- Fixed the generator for the symmetry operator table
+
+Version 2.0.0
+- New API interface for accessing query results
+- Removed bzip2 support
+- improved makefiles
+
+Version 1.1.1
+- Now with full support for MS Windows
+
+Version 1.1.0
+- Changed from GNU configure to CMake.
+- Loading compound information from CCD file
+
+Version 1.0.1
+- Changed the way resources are looked up, local dir first,
+  then /var/cache and finally compiled in resources (with mrc).
+
+Version 1.0.0
+- First public release

cmake/FindFilesystem.cmake

@@ -0,0 +1,74 @@
+# 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()
+
+set(CMAKE_CXX_STANDARD 17)
+
+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)
+	elseif(CXX_FILESYSTEM_CPPFS_NEEDED)
+		set_target_properties(std::filesystem PROPERTIES IMPORTED_LIBNAME 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)
+
+if(Filesystem_FIND_REQUIRED AND NOT Filesystem_FOUND)
+    message(FATAL_ERROR "Cannot run simple program using std::filesystem")
+endif()
+

cmake/GetGitRevisionDescription.cmake

@@ -0,0 +1,284 @@
+# - Returns a version string from Git
+#
+# These functions force a re-configure on each git commit so that you can
+# trust the values of the variables in your build system.
+#
+#  get_git_head_revision(<refspecvar> <hashvar> [ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR])
+#
+# Returns the refspec and sha hash of the current head revision
+#
+#  git_describe(<var> [<additional arguments to git describe> ...])
+#
+# Returns the results of git describe on the source tree, and adjusting
+# the output so that it tests false if an error occurs.
+#
+#  git_describe_working_tree(<var> [<additional arguments to git describe> ...])
+#
+# Returns the results of git describe on the working tree (--dirty option),
+# and adjusting the output so that it tests false if an error occurs.
+#
+#  git_get_exact_tag(<var> [<additional arguments to git describe> ...])
+#
+# Returns the results of git describe --exact-match on the source tree,
+# and adjusting the output so that it tests false if there was no exact
+# matching tag.
+#
+#  git_local_changes(<var>)
+#
+# Returns either "CLEAN" or "DIRTY" with respect to uncommitted changes.
+# Uses the return code of "git diff-index --quiet HEAD --".
+# Does not regard untracked files.
+#
+# Requires CMake 2.6 or newer (uses the 'function' command)
+#
+# Original Author:
+# 2009-2020 Ryan Pavlik <ryan.pavlik@gmail.com> <abiryan@ryand.net>
+# http://academic.cleardefinition.com
+#
+# Copyright 2009-2013, Iowa State University.
+# Copyright 2013-2020, Ryan Pavlik
+# Copyright 2013-2020, Contributors
+# SPDX-License-Identifier: BSL-1.0
+# Distributed under the Boost Software License, Version 1.0.
+# (See accompanying file LICENSE_1_0.txt or copy at
+# http://www.boost.org/LICENSE_1_0.txt)
+
+if(__get_git_revision_description)
+    return()
+endif()
+set(__get_git_revision_description YES)
+
+# We must run the following at "include" time, not at function call time,
+# to find the path to this module rather than the path to a calling list file
+get_filename_component(_gitdescmoddir ${CMAKE_CURRENT_LIST_FILE} PATH)
+
+# Function _git_find_closest_git_dir finds the next closest .git directory
+# that is part of any directory in the path defined by _start_dir.
+# The result is returned in the parent scope variable whose name is passed
+# as variable _git_dir_var. If no .git directory can be found, the
+# function returns an empty string via _git_dir_var.
+#
+# Example: Given a path C:/bla/foo/bar and assuming C:/bla/.git exists and
+# neither foo nor bar contain a file/directory .git. This wil return
+# C:/bla/.git
+#
+function(_git_find_closest_git_dir _start_dir _git_dir_var)
+    set(cur_dir "${_start_dir}")
+    set(git_dir "${_start_dir}/.git")
+    while(NOT EXISTS "${git_dir}")
+        # .git dir not found, search parent directories
+        set(git_previous_parent "${cur_dir}")
+        get_filename_component(cur_dir "${cur_dir}" DIRECTORY)
+        if(cur_dir STREQUAL git_previous_parent)
+            # We have reached the root directory, we are not in git
+            set(${_git_dir_var}
+                ""
+                PARENT_SCOPE)
+            return()
+        endif()
+        set(git_dir "${cur_dir}/.git")
+    endwhile()
+    set(${_git_dir_var}
+        "${git_dir}"
+        PARENT_SCOPE)
+endfunction()
+
+function(get_git_head_revision _refspecvar _hashvar)
+    _git_find_closest_git_dir("${CMAKE_CURRENT_SOURCE_DIR}" GIT_DIR)
+
+    if("${ARGN}" STREQUAL "ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR")
+        set(ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR TRUE)
+    else()
+        set(ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR FALSE)
+    endif()
+    if(NOT "${GIT_DIR}" STREQUAL "")
+        file(RELATIVE_PATH _relative_to_source_dir "${CMAKE_SOURCE_DIR}"
+             "${GIT_DIR}")
+        if("${_relative_to_source_dir}" MATCHES "[.][.]" AND NOT ALLOW_LOOKING_ABOVE_CMAKE_SOURCE_DIR)
+            # We've gone above the CMake root dir.
+            set(GIT_DIR "")
+        endif()
+    endif()
+    if("${GIT_DIR}" STREQUAL "")
+        set(${_refspecvar}
+            "GITDIR-NOTFOUND"
+            PARENT_SCOPE)
+        set(${_hashvar}
+            "GITDIR-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+
+    # Check if the current source dir is a git submodule or a worktree.
+    # In both cases .git is a file instead of a directory.
+    #
+    if(NOT IS_DIRECTORY ${GIT_DIR})
+        # The following git command will return a non empty string that
+        # points to the super project working tree if the current
+        # source dir is inside a git submodule.
+        # Otherwise the command will return an empty string.
+        #
+        execute_process(
+            COMMAND "${GIT_EXECUTABLE}" rev-parse
+                    --show-superproject-working-tree
+            WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+            OUTPUT_VARIABLE out
+            ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+        if(NOT "${out}" STREQUAL "")
+            # If out is empty, GIT_DIR/CMAKE_CURRENT_SOURCE_DIR is in a submodule
+            file(READ ${GIT_DIR} submodule)
+            string(REGEX REPLACE "gitdir: (.*)$" "\\1" GIT_DIR_RELATIVE
+                                 ${submodule})
+            string(STRIP ${GIT_DIR_RELATIVE} GIT_DIR_RELATIVE)
+            get_filename_component(SUBMODULE_DIR ${GIT_DIR} PATH)
+            get_filename_component(GIT_DIR ${SUBMODULE_DIR}/${GIT_DIR_RELATIVE}
+                                   ABSOLUTE)
+            set(HEAD_SOURCE_FILE "${GIT_DIR}/HEAD")
+        else()
+            # GIT_DIR/CMAKE_CURRENT_SOURCE_DIR is in a worktree
+            file(READ ${GIT_DIR} worktree_ref)
+            # The .git directory contains a path to the worktree information directory
+            # inside the parent git repo of the worktree.
+            #
+            string(REGEX REPLACE "gitdir: (.*)$" "\\1" git_worktree_dir
+                                 ${worktree_ref})
+            string(STRIP ${git_worktree_dir} git_worktree_dir)
+            _git_find_closest_git_dir("${git_worktree_dir}" GIT_DIR)
+            set(HEAD_SOURCE_FILE "${git_worktree_dir}/HEAD")
+        endif()
+    else()
+        set(HEAD_SOURCE_FILE "${GIT_DIR}/HEAD")
+    endif()
+    set(GIT_DATA "${CMAKE_CURRENT_BINARY_DIR}/CMakeFiles/git-data")
+    if(NOT EXISTS "${GIT_DATA}")
+        file(MAKE_DIRECTORY "${GIT_DATA}")
+    endif()
+
+    if(NOT EXISTS "${HEAD_SOURCE_FILE}")
+        return()
+    endif()
+    set(HEAD_FILE "${GIT_DATA}/HEAD")
+    configure_file("${HEAD_SOURCE_FILE}" "${HEAD_FILE}" COPYONLY)
+
+    configure_file("${_gitdescmoddir}/GetGitRevisionDescription.cmake.in"
+                   "${GIT_DATA}/grabRef.cmake" @ONLY)
+    include("${GIT_DATA}/grabRef.cmake")
+
+    set(${_refspecvar}
+        "${HEAD_REF}"
+        PARENT_SCOPE)
+    set(${_hashvar}
+        "${HEAD_HASH}"
+        PARENT_SCOPE)
+endfunction()
+
+function(git_describe _var)
+    if(NOT GIT_FOUND)
+        find_package(Git QUIET)
+    endif()
+    get_git_head_revision(refspec hash)
+    if(NOT GIT_FOUND)
+        set(${_var}
+            "GIT-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+    if(NOT hash)
+        set(${_var}
+            "HEAD-HASH-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+
+    # TODO sanitize
+    #if((${ARGN}" MATCHES "&&") OR
+    #	(ARGN MATCHES "||") OR
+    #	(ARGN MATCHES "\\;"))
+    #	message("Please report the following error to the project!")
+    #	message(FATAL_ERROR "Looks like someone's doing something nefarious with git_describe! Passed arguments ${ARGN}")
+    #endif()
+
+    #message(STATUS "Arguments to execute_process: ${ARGN}")
+
+    execute_process(
+        COMMAND "${GIT_EXECUTABLE}" describe --tags --always ${hash} ${ARGN}
+        WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+        RESULT_VARIABLE res
+        OUTPUT_VARIABLE out
+        ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+    if(NOT res EQUAL 0)
+        set(out "${out}-${res}-NOTFOUND")
+    endif()
+
+    set(${_var}
+        "${out}"
+        PARENT_SCOPE)
+endfunction()
+
+function(git_describe_working_tree _var)
+    if(NOT GIT_FOUND)
+        find_package(Git QUIET)
+    endif()
+    if(NOT GIT_FOUND)
+        set(${_var}
+            "GIT-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+
+    execute_process(
+        COMMAND "${GIT_EXECUTABLE}" describe --dirty ${ARGN}
+        WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+        RESULT_VARIABLE res
+        OUTPUT_VARIABLE out
+        ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+    if(NOT res EQUAL 0)
+        set(out "${out}-${res}-NOTFOUND")
+    endif()
+
+    set(${_var}
+        "${out}"
+        PARENT_SCOPE)
+endfunction()
+
+function(git_get_exact_tag _var)
+    git_describe(out --exact-match ${ARGN})
+    set(${_var}
+        "${out}"
+        PARENT_SCOPE)
+endfunction()
+
+function(git_local_changes _var)
+    if(NOT GIT_FOUND)
+        find_package(Git QUIET)
+    endif()
+    get_git_head_revision(refspec hash)
+    if(NOT GIT_FOUND)
+        set(${_var}
+            "GIT-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+    if(NOT hash)
+        set(${_var}
+            "HEAD-HASH-NOTFOUND"
+            PARENT_SCOPE)
+        return()
+    endif()
+
+    execute_process(
+        COMMAND "${GIT_EXECUTABLE}" diff-index --quiet HEAD --
+        WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}"
+        RESULT_VARIABLE res
+        OUTPUT_VARIABLE out
+        ERROR_QUIET OUTPUT_STRIP_TRAILING_WHITESPACE)
+    if(res EQUAL 0)
+        set(${_var}
+            "CLEAN"
+            PARENT_SCOPE)
+    else()
+        set(${_var}
+            "DIRTY"
+            PARENT_SCOPE)
+    endif()
+endfunction()

cmake/GetGitRevisionDescription.cmake.in

@@ -0,0 +1,43 @@
+#
+# Internal file for GetGitRevisionDescription.cmake
+#
+# Requires CMake 2.6 or newer (uses the 'function' command)
+#
+# Original Author:
+# 2009-2010 Ryan Pavlik <rpavlik@iastate.edu> <abiryan@ryand.net>
+# http://academic.cleardefinition.com
+# Iowa State University HCI Graduate Program/VRAC
+#
+# Copyright 2009-2012, Iowa State University
+# Copyright 2011-2015, Contributors
+# Distributed under the Boost Software License, Version 1.0.
+# (See accompanying file LICENSE_1_0.txt or copy at
+# http://www.boost.org/LICENSE_1_0.txt)
+# SPDX-License-Identifier: BSL-1.0
+
+set(HEAD_HASH)
+
+file(READ "@HEAD_FILE@" HEAD_CONTENTS LIMIT 1024)
+
+string(STRIP "${HEAD_CONTENTS}" HEAD_CONTENTS)
+if(HEAD_CONTENTS MATCHES "ref")
+	# named branch
+	string(REPLACE "ref: " "" HEAD_REF "${HEAD_CONTENTS}")
+	if(EXISTS "@GIT_DIR@/${HEAD_REF}")
+		configure_file("@GIT_DIR@/${HEAD_REF}" "@GIT_DATA@/head-ref" COPYONLY)
+	else()
+		configure_file("@GIT_DIR@/packed-refs" "@GIT_DATA@/packed-refs" COPYONLY)
+		file(READ "@GIT_DATA@/packed-refs" PACKED_REFS)
+		if(${PACKED_REFS} MATCHES "([0-9a-z]*) ${HEAD_REF}")
+			set(HEAD_HASH "${CMAKE_MATCH_1}")
+		endif()
+	endif()
+else()
+	# detached HEAD
+	configure_file("@GIT_DIR@/HEAD" "@GIT_DATA@/head-ref" COPYONLY)
+endif()
+
+if(NOT HEAD_HASH)
+	file(READ "@GIT_DATA@/head-ref" HEAD_HASH LIMIT 1024)
+	string(STRIP "${HEAD_HASH}" HEAD_HASH)
+endif()

config-tests/cpp-17-test.cpp

@@ -1,19 +0,0 @@
-#include <algorithm>
-
-template<typename COMP>
-class foo
-{
-  public:
-	foo(int a, COMP&& b)
-		: m_a(a), m_b(std::move(b)) {}
-	
-	int m_a;
-	COMP m_b;
-};
-
-void bar(const int& b)
-{
-	int c = 1;
-	auto f = new foo(c, [tag = c, b](const int& x)
-		{ x < b; });
-}

config/install-sh

@@ -1,518 +0,0 @@
-#!/bin/sh
-# install - install a program, script, or datafile
-
-scriptversion=2018-03-11.20; # UTC
-
-# This originates from X11R5 (mit/util/scripts/install.sh), which was
-# later released in X11R6 (xc/config/util/install.sh) with the
-# following copyright and license.
-#
-# Copyright (C) 1994 X Consortium
-#
-# Permission is hereby granted, free of charge, to any person obtaining a copy
-# of this software and associated documentation files (the "Software"), to
-# deal in the Software without restriction, including without limitation the
-# rights to use, copy, modify, merge, publish, distribute, sublicense, and/or
-# sell copies of the Software, and to permit persons to whom the Software is
-# furnished to do so, subject to the following conditions:
-#
-# The above copyright notice and this permission notice shall be included in
-# all copies or substantial portions of the Software.
-#
-# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
-# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
-# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.  IN NO EVENT SHALL THE
-# X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN
-# AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC-
-# TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
-#
-# Except as contained in this notice, the name of the X Consortium shall not
-# be used in advertising or otherwise to promote the sale, use or other deal-
-# ings in this Software without prior written authorization from the X Consor-
-# tium.
-#
-#
-# FSF changes to this file are in the public domain.
-#
-# Calling this script install-sh is preferred over install.sh, to prevent
-# 'make' implicit rules from creating a file called install from it
-# when there is no Makefile.
-#
-# This script is compatible with the BSD install script, but was written
-# from scratch.
-
-tab='	'
-nl='
-'
-IFS=" $tab$nl"
-
-# Set DOITPROG to "echo" to test this script.
-
-doit=${DOITPROG-}
-doit_exec=${doit:-exec}
-
-# Put in absolute file names if you don't have them in your path;
-# or use environment vars.
-
-chgrpprog=${CHGRPPROG-chgrp}
-chmodprog=${CHMODPROG-chmod}
-chownprog=${CHOWNPROG-chown}
-cmpprog=${CMPPROG-cmp}
-cpprog=${CPPROG-cp}
-mkdirprog=${MKDIRPROG-mkdir}
-mvprog=${MVPROG-mv}
-rmprog=${RMPROG-rm}
-stripprog=${STRIPPROG-strip}
-
-posix_mkdir=
-
-# Desired mode of installed file.
-mode=0755
-
-chgrpcmd=
-chmodcmd=$chmodprog
-chowncmd=
-mvcmd=$mvprog
-rmcmd="$rmprog -f"
-stripcmd=
-
-src=
-dst=
-dir_arg=
-dst_arg=
-
-copy_on_change=false
-is_target_a_directory=possibly
-
-usage="\
-Usage: $0 [OPTION]... [-T] SRCFILE DSTFILE
-   or: $0 [OPTION]... SRCFILES... DIRECTORY
-   or: $0 [OPTION]... -t DIRECTORY SRCFILES...
-   or: $0 [OPTION]... -d DIRECTORIES...
-
-In the 1st form, copy SRCFILE to DSTFILE.
-In the 2nd and 3rd, copy all SRCFILES to DIRECTORY.
-In the 4th, create DIRECTORIES.
-
-Options:
-     --help     display this help and exit.
-     --version  display version info and exit.
-
-  -c            (ignored)
-  -C            install only if different (preserve the last data modification time)
-  -d            create directories instead of installing files.
-  -g GROUP      $chgrpprog installed files to GROUP.
-  -m MODE       $chmodprog installed files to MODE.
-  -o USER       $chownprog installed files to USER.
-  -s            $stripprog installed files.
-  -t DIRECTORY  install into DIRECTORY.
-  -T            report an error if DSTFILE is a directory.
-
-Environment variables override the default commands:
-  CHGRPPROG CHMODPROG CHOWNPROG CMPPROG CPPROG MKDIRPROG MVPROG
-  RMPROG STRIPPROG
-"
-
-while test $# -ne 0; do
-  case $1 in
-    -c) ;;
-
-    -C) copy_on_change=true;;
-
-    -d) dir_arg=true;;
-
-    -g) chgrpcmd="$chgrpprog $2"
-        shift;;
-
-    --help) echo "$usage"; exit $?;;
-
-    -m) mode=$2
-        case $mode in
-          *' '* | *"$tab"* | *"$nl"* | *'*'* | *'?'* | *'['*)
-            echo "$0: invalid mode: $mode" >&2
-            exit 1;;
-        esac
-        shift;;
-
-    -o) chowncmd="$chownprog $2"
-        shift;;
-
-    -s) stripcmd=$stripprog;;
-
-    -t)
-        is_target_a_directory=always
-        dst_arg=$2
-        # Protect names problematic for 'test' and other utilities.
-        case $dst_arg in
-          -* | [=\(\)!]) dst_arg=./$dst_arg;;
-        esac
-        shift;;
-
-    -T) is_target_a_directory=never;;
-
-    --version) echo "$0 $scriptversion"; exit $?;;
-
-    --) shift
-        break;;
-
-    -*) echo "$0: invalid option: $1" >&2
-        exit 1;;
-
-    *)  break;;
-  esac
-  shift
-done
-
-# We allow the use of options -d and -T together, by making -d
-# take the precedence; this is for compatibility with GNU install.
-
-if test -n "$dir_arg"; then
-  if test -n "$dst_arg"; then
-    echo "$0: target directory not allowed when installing a directory." >&2
-    exit 1
-  fi
-fi
-
-if test $# -ne 0 && test -z "$dir_arg$dst_arg"; then
-  # When -d is used, all remaining arguments are directories to create.
-  # When -t is used, the destination is already specified.
-  # Otherwise, the last argument is the destination.  Remove it from $@.
-  for arg
-  do
-    if test -n "$dst_arg"; then
-      # $@ is not empty: it contains at least $arg.
-      set fnord "$@" "$dst_arg"
-      shift # fnord
-    fi
-    shift # arg
-    dst_arg=$arg
-    # Protect names problematic for 'test' and other utilities.
-    case $dst_arg in
-      -* | [=\(\)!]) dst_arg=./$dst_arg;;
-    esac
-  done
-fi
-
-if test $# -eq 0; then
-  if test -z "$dir_arg"; then
-    echo "$0: no input file specified." >&2
-    exit 1
-  fi
-  # It's OK to call 'install-sh -d' without argument.
-  # This can happen when creating conditional directories.
-  exit 0
-fi
-
-if test -z "$dir_arg"; then
-  if test $# -gt 1 || test "$is_target_a_directory" = always; then
-    if test ! -d "$dst_arg"; then
-      echo "$0: $dst_arg: Is not a directory." >&2
-      exit 1
-    fi
-  fi
-fi
-
-if test -z "$dir_arg"; then
-  do_exit='(exit $ret); exit $ret'
-  trap "ret=129; $do_exit" 1
-  trap "ret=130; $do_exit" 2
-  trap "ret=141; $do_exit" 13
-  trap "ret=143; $do_exit" 15
-
-  # Set umask so as not to create temps with too-generous modes.
-  # However, 'strip' requires both read and write access to temps.
-  case $mode in
-    # Optimize common cases.
-    *644) cp_umask=133;;
-    *755) cp_umask=22;;
-
-    *[0-7])
-      if test -z "$stripcmd"; then
-        u_plus_rw=
-      else
-        u_plus_rw='% 200'
-      fi
-      cp_umask=`expr '(' 777 - $mode % 1000 ')' $u_plus_rw`;;
-    *)
-      if test -z "$stripcmd"; then
-        u_plus_rw=
-      else
-        u_plus_rw=,u+rw
-      fi
-      cp_umask=$mode$u_plus_rw;;
-  esac
-fi
-
-for src
-do
-  # Protect names problematic for 'test' and other utilities.
-  case $src in
-    -* | [=\(\)!]) src=./$src;;
-  esac
-
-  if test -n "$dir_arg"; then
-    dst=$src
-    dstdir=$dst
-    test -d "$dstdir"
-    dstdir_status=$?
-  else
-
-    # Waiting for this to be detected by the "$cpprog $src $dsttmp" command
-    # might cause directories to be created, which would be especially bad
-    # if $src (and thus $dsttmp) contains '*'.
-    if test ! -f "$src" && test ! -d "$src"; then
-      echo "$0: $src does not exist." >&2
-      exit 1
-    fi
-
-    if test -z "$dst_arg"; then
-      echo "$0: no destination specified." >&2
-      exit 1
-    fi
-    dst=$dst_arg
-
-    # If destination is a directory, append the input filename.
-    if test -d "$dst"; then
-      if test "$is_target_a_directory" = never; then
-        echo "$0: $dst_arg: Is a directory" >&2
-        exit 1
-      fi
-      dstdir=$dst
-      dstbase=`basename "$src"`
-      case $dst in
-	*/) dst=$dst$dstbase;;
-	*)  dst=$dst/$dstbase;;
-      esac
-      dstdir_status=0
-    else
-      dstdir=`dirname "$dst"`
-      test -d "$dstdir"
-      dstdir_status=$?
-    fi
-  fi
-
-  case $dstdir in
-    */) dstdirslash=$dstdir;;
-    *)  dstdirslash=$dstdir/;;
-  esac
-
-  obsolete_mkdir_used=false
-
-  if test $dstdir_status != 0; then
-    case $posix_mkdir in
-      '')
-        # Create intermediate dirs using mode 755 as modified by the umask.
-        # This is like FreeBSD 'install' as of 1997-10-28.
-        umask=`umask`
-        case $stripcmd.$umask in
-          # Optimize common cases.
-          *[2367][2367]) mkdir_umask=$umask;;
-          .*0[02][02] | .[02][02] | .[02]) mkdir_umask=22;;
-
-          *[0-7])
-            mkdir_umask=`expr $umask + 22 \
-              - $umask % 100 % 40 + $umask % 20 \
-              - $umask % 10 % 4 + $umask % 2
-            `;;
-          *) mkdir_umask=$umask,go-w;;
-        esac
-
-        # With -d, create the new directory with the user-specified mode.
-        # Otherwise, rely on $mkdir_umask.
-        if test -n "$dir_arg"; then
-          mkdir_mode=-m$mode
-        else
-          mkdir_mode=
-        fi
-
-        posix_mkdir=false
-        case $umask in
-          *[123567][0-7][0-7])
-            # POSIX mkdir -p sets u+wx bits regardless of umask, which
-            # is incompatible with FreeBSD 'install' when (umask & 300) != 0.
-            ;;
-          *)
-            # Note that $RANDOM variable is not portable (e.g. dash);  Use it
-            # here however when possible just to lower collision chance.
-            tmpdir=${TMPDIR-/tmp}/ins$RANDOM-$$
-
-            trap 'ret=$?; rmdir "$tmpdir/a/b" "$tmpdir/a" "$tmpdir" 2>/dev/null; exit $ret' 0
-
-            # Because "mkdir -p" follows existing symlinks and we likely work
-            # directly in world-writeable /tmp, make sure that the '$tmpdir'
-            # directory is successfully created first before we actually test
-            # 'mkdir -p' feature.
-            if (umask $mkdir_umask &&
-                $mkdirprog $mkdir_mode "$tmpdir" &&
-                exec $mkdirprog $mkdir_mode -p -- "$tmpdir/a/b") >/dev/null 2>&1
-            then
-              if test -z "$dir_arg" || {
-                   # Check for POSIX incompatibilities with -m.
-                   # HP-UX 11.23 and IRIX 6.5 mkdir -m -p sets group- or
-                   # other-writable bit of parent directory when it shouldn't.
-                   # FreeBSD 6.1 mkdir -m -p sets mode of existing directory.
-                   test_tmpdir="$tmpdir/a"
-                   ls_ld_tmpdir=`ls -ld "$test_tmpdir"`
-                   case $ls_ld_tmpdir in
-                     d????-?r-*) different_mode=700;;
-                     d????-?--*) different_mode=755;;
-                     *) false;;
-                   esac &&
-                   $mkdirprog -m$different_mode -p -- "$test_tmpdir" && {
-                     ls_ld_tmpdir_1=`ls -ld "$test_tmpdir"`
-                     test "$ls_ld_tmpdir" = "$ls_ld_tmpdir_1"
-                   }
-                 }
-              then posix_mkdir=:
-              fi
-              rmdir "$tmpdir/a/b" "$tmpdir/a" "$tmpdir"
-            else
-              # Remove any dirs left behind by ancient mkdir implementations.
-              rmdir ./$mkdir_mode ./-p ./-- "$tmpdir" 2>/dev/null
-            fi
-            trap '' 0;;
-        esac;;
-    esac
-
-    if
-      $posix_mkdir && (
-        umask $mkdir_umask &&
-        $doit_exec $mkdirprog $mkdir_mode -p -- "$dstdir"
-      )
-    then :
-    else
-
-      # The umask is ridiculous, or mkdir does not conform to POSIX,
-      # or it failed possibly due to a race condition.  Create the
-      # directory the slow way, step by step, checking for races as we go.
-
-      case $dstdir in
-        /*) prefix='/';;
-        [-=\(\)!]*) prefix='./';;
-        *)  prefix='';;
-      esac
-
-      oIFS=$IFS
-      IFS=/
-      set -f
-      set fnord $dstdir
-      shift
-      set +f
-      IFS=$oIFS
-
-      prefixes=
-
-      for d
-      do
-        test X"$d" = X && continue
-
-        prefix=$prefix$d
-        if test -d "$prefix"; then
-          prefixes=
-        else
-          if $posix_mkdir; then
-            (umask=$mkdir_umask &&
-             $doit_exec $mkdirprog $mkdir_mode -p -- "$dstdir") && break
-            # Don't fail if two instances are running concurrently.
-            test -d "$prefix" || exit 1
-          else
-            case $prefix in
-              *\'*) qprefix=`echo "$prefix" | sed "s/'/'\\\\\\\\''/g"`;;
-              *) qprefix=$prefix;;
-            esac
-            prefixes="$prefixes '$qprefix'"
-          fi
-        fi
-        prefix=$prefix/
-      done
-
-      if test -n "$prefixes"; then
-        # Don't fail if two instances are running concurrently.
-        (umask $mkdir_umask &&
-         eval "\$doit_exec \$mkdirprog $prefixes") ||
-          test -d "$dstdir" || exit 1
-        obsolete_mkdir_used=true
-      fi
-    fi
-  fi
-
-  if test -n "$dir_arg"; then
-    { test -z "$chowncmd" || $doit $chowncmd "$dst"; } &&
-    { test -z "$chgrpcmd" || $doit $chgrpcmd "$dst"; } &&
-    { test "$obsolete_mkdir_used$chowncmd$chgrpcmd" = false ||
-      test -z "$chmodcmd" || $doit $chmodcmd $mode "$dst"; } || exit 1
-  else
-
-    # Make a couple of temp file names in the proper directory.
-    dsttmp=${dstdirslash}_inst.$$_
-    rmtmp=${dstdirslash}_rm.$$_
-
-    # Trap to clean up those temp files at exit.
-    trap 'ret=$?; rm -f "$dsttmp" "$rmtmp" && exit $ret' 0
-
-    # Copy the file name to the temp name.
-    (umask $cp_umask && $doit_exec $cpprog "$src" "$dsttmp") &&
-
-    # and set any options; do chmod last to preserve setuid bits.
-    #
-    # If any of these fail, we abort the whole thing.  If we want to
-    # ignore errors from any of these, just make sure not to ignore
-    # errors from the above "$doit $cpprog $src $dsttmp" command.
-    #
-    { test -z "$chowncmd" || $doit $chowncmd "$dsttmp"; } &&
-    { test -z "$chgrpcmd" || $doit $chgrpcmd "$dsttmp"; } &&
-    { test -z "$stripcmd" || $doit $stripcmd "$dsttmp"; } &&
-    { test -z "$chmodcmd" || $doit $chmodcmd $mode "$dsttmp"; } &&
-
-    # If -C, don't bother to copy if it wouldn't change the file.
-    if $copy_on_change &&
-       old=`LC_ALL=C ls -dlL "$dst"     2>/dev/null` &&
-       new=`LC_ALL=C ls -dlL "$dsttmp"  2>/dev/null` &&
-       set -f &&
-       set X $old && old=:$2:$4:$5:$6 &&
-       set X $new && new=:$2:$4:$5:$6 &&
-       set +f &&
-       test "$old" = "$new" &&
-       $cmpprog "$dst" "$dsttmp" >/dev/null 2>&1
-    then
-      rm -f "$dsttmp"
-    else
-      # Rename the file to the real destination.
-      $doit $mvcmd -f "$dsttmp" "$dst" 2>/dev/null ||
-
-      # The rename failed, perhaps because mv can't rename something else
-      # to itself, or perhaps because mv is so ancient that it does not
-      # support -f.
-      {
-        # Now remove or move aside any old file at destination location.
-        # We try this two ways since rm can't unlink itself on some
-        # systems and the destination file might be busy for other
-        # reasons.  In this case, the final cleanup might fail but the new
-        # file should still install successfully.
-        {
-          test ! -f "$dst" ||
-          $doit $rmcmd -f "$dst" 2>/dev/null ||
-          { $doit $mvcmd -f "$dst" "$rmtmp" 2>/dev/null &&
-            { $doit $rmcmd -f "$rmtmp" 2>/dev/null; :; }
-          } ||
-          { echo "$0: cannot unlink or rename $dst" >&2
-            (exit 1); exit 1
-          }
-        } &&
-
-        # Now rename the file to the real destination.
-        $doit $mvcmd "$dsttmp" "$dst"
-      }
-    fi || exit 1
-
-    trap '' 0
-  fi
-done
-
-# Local variables:
-# eval: (add-hook 'before-save-hook 'time-stamp)
-# time-stamp-start: "scriptversion="
-# time-stamp-format: "%:y-%02m-%02d.%02H"
-# time-stamp-time-zone: "UTC0"
-# time-stamp-end: "; # UTC"
-# End:

config/m4/ltoptions.m4

@@ -1,437 +0,0 @@
-# Helper functions for option handling.                    -*- Autoconf -*-
-#
-#   Copyright (C) 2004-2005, 2007-2009, 2011-2015 Free Software
-#   Foundation, Inc.
-#   Written by Gary V. Vaughan, 2004
-#
-# This file is free software; the Free Software Foundation gives
-# unlimited permission to copy and/or distribute it, with or without
-# modifications, as long as this notice is preserved.
-
-# serial 8 ltoptions.m4
-
-# This is to help aclocal find these macros, as it can't see m4_define.
-AC_DEFUN([LTOPTIONS_VERSION], [m4_if([1])])
-
-
-# _LT_MANGLE_OPTION(MACRO-NAME, OPTION-NAME)
-# ------------------------------------------
-m4_define([_LT_MANGLE_OPTION],
-[[_LT_OPTION_]m4_bpatsubst($1__$2, [[^a-zA-Z0-9_]], [_])])
-
-
-# _LT_SET_OPTION(MACRO-NAME, OPTION-NAME)
-# ---------------------------------------
-# Set option OPTION-NAME for macro MACRO-NAME, and if there is a
-# matching handler defined, dispatch to it.  Other OPTION-NAMEs are
-# saved as a flag.
-m4_define([_LT_SET_OPTION],
-[m4_define(_LT_MANGLE_OPTION([$1], [$2]))dnl
-m4_ifdef(_LT_MANGLE_DEFUN([$1], [$2]),
-        _LT_MANGLE_DEFUN([$1], [$2]),
-    [m4_warning([Unknown $1 option '$2'])])[]dnl
-])
-
-
-# _LT_IF_OPTION(MACRO-NAME, OPTION-NAME, IF-SET, [IF-NOT-SET])
-# ------------------------------------------------------------
-# Execute IF-SET if OPTION is set, IF-NOT-SET otherwise.
-m4_define([_LT_IF_OPTION],
-[m4_ifdef(_LT_MANGLE_OPTION([$1], [$2]), [$3], [$4])])
-
-
-# _LT_UNLESS_OPTIONS(MACRO-NAME, OPTION-LIST, IF-NOT-SET)
-# -------------------------------------------------------
-# Execute IF-NOT-SET unless all options in OPTION-LIST for MACRO-NAME
-# are set.
-m4_define([_LT_UNLESS_OPTIONS],
-[m4_foreach([_LT_Option], m4_split(m4_normalize([$2])),
-	    [m4_ifdef(_LT_MANGLE_OPTION([$1], _LT_Option),
-		      [m4_define([$0_found])])])[]dnl
-m4_ifdef([$0_found], [m4_undefine([$0_found])], [$3
-])[]dnl
-])
-
-
-# _LT_SET_OPTIONS(MACRO-NAME, OPTION-LIST)
-# ----------------------------------------
-# OPTION-LIST is a space-separated list of Libtool options associated
-# with MACRO-NAME.  If any OPTION has a matching handler declared with
-# LT_OPTION_DEFINE, dispatch to that macro; otherwise complain about
-# the unknown option and exit.
-m4_defun([_LT_SET_OPTIONS],
-[# Set options
-m4_foreach([_LT_Option], m4_split(m4_normalize([$2])),
-    [_LT_SET_OPTION([$1], _LT_Option)])
-
-m4_if([$1],[LT_INIT],[
-  dnl
-  dnl Simply set some default values (i.e off) if boolean options were not
-  dnl specified:
-  _LT_UNLESS_OPTIONS([LT_INIT], [dlopen], [enable_dlopen=no
-  ])
-  _LT_UNLESS_OPTIONS([LT_INIT], [win32-dll], [enable_win32_dll=no
-  ])
-  dnl
-  dnl If no reference was made to various pairs of opposing options, then
-  dnl we run the default mode handler for the pair.  For example, if neither
-  dnl 'shared' nor 'disable-shared' was passed, we enable building of shared
-  dnl archives by default:
-  _LT_UNLESS_OPTIONS([LT_INIT], [shared disable-shared], [_LT_ENABLE_SHARED])
-  _LT_UNLESS_OPTIONS([LT_INIT], [static disable-static], [_LT_ENABLE_STATIC])
-  _LT_UNLESS_OPTIONS([LT_INIT], [pic-only no-pic], [_LT_WITH_PIC])
-  _LT_UNLESS_OPTIONS([LT_INIT], [fast-install disable-fast-install],
-		   [_LT_ENABLE_FAST_INSTALL])
-  _LT_UNLESS_OPTIONS([LT_INIT], [aix-soname=aix aix-soname=both aix-soname=svr4],
-		   [_LT_WITH_AIX_SONAME([aix])])
-  ])
-])# _LT_SET_OPTIONS
-
-
-## --------------------------------- ##
-## Macros to handle LT_INIT options. ##
-## --------------------------------- ##
-
-# _LT_MANGLE_DEFUN(MACRO-NAME, OPTION-NAME)
-# -----------------------------------------
-m4_define([_LT_MANGLE_DEFUN],
-[[_LT_OPTION_DEFUN_]m4_bpatsubst(m4_toupper([$1__$2]), [[^A-Z0-9_]], [_])])
-
-
-# LT_OPTION_DEFINE(MACRO-NAME, OPTION-NAME, CODE)
-# -----------------------------------------------
-m4_define([LT_OPTION_DEFINE],
-[m4_define(_LT_MANGLE_DEFUN([$1], [$2]), [$3])[]dnl
-])# LT_OPTION_DEFINE
-
-
-# dlopen
-# ------
-LT_OPTION_DEFINE([LT_INIT], [dlopen], [enable_dlopen=yes
-])
-
-AU_DEFUN([AC_LIBTOOL_DLOPEN],
-[_LT_SET_OPTION([LT_INIT], [dlopen])
-AC_DIAGNOSE([obsolete],
-[$0: Remove this warning and the call to _LT_SET_OPTION when you
-put the 'dlopen' option into LT_INIT's first parameter.])
-])
-
-dnl aclocal-1.4 backwards compatibility:
-dnl AC_DEFUN([AC_LIBTOOL_DLOPEN], [])
-
-
-# win32-dll
-# ---------
-# Declare package support for building win32 dll's.
-LT_OPTION_DEFINE([LT_INIT], [win32-dll],
-[enable_win32_dll=yes
-
-case $host in
-*-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-cegcc*)
-  AC_CHECK_TOOL(AS, as, false)
-  AC_CHECK_TOOL(DLLTOOL, dlltool, false)
-  AC_CHECK_TOOL(OBJDUMP, objdump, false)
-  ;;
-esac
-
-test -z "$AS" && AS=as
-_LT_DECL([], [AS],      [1], [Assembler program])dnl
-
-test -z "$DLLTOOL" && DLLTOOL=dlltool
-_LT_DECL([], [DLLTOOL], [1], [DLL creation program])dnl
-
-test -z "$OBJDUMP" && OBJDUMP=objdump
-_LT_DECL([], [OBJDUMP], [1], [Object dumper program])dnl
-])# win32-dll
-
-AU_DEFUN([AC_LIBTOOL_WIN32_DLL],
-[AC_REQUIRE([AC_CANONICAL_HOST])dnl
-_LT_SET_OPTION([LT_INIT], [win32-dll])
-AC_DIAGNOSE([obsolete],
-[$0: Remove this warning and the call to _LT_SET_OPTION when you
-put the 'win32-dll' option into LT_INIT's first parameter.])
-])
-
-dnl aclocal-1.4 backwards compatibility:
-dnl AC_DEFUN([AC_LIBTOOL_WIN32_DLL], [])
-
-
-# _LT_ENABLE_SHARED([DEFAULT])
-# ----------------------------
-# implement the --enable-shared flag, and supports the 'shared' and
-# 'disable-shared' LT_INIT options.
-# DEFAULT is either 'yes' or 'no'.  If omitted, it defaults to 'yes'.
-m4_define([_LT_ENABLE_SHARED],
-[m4_define([_LT_ENABLE_SHARED_DEFAULT], [m4_if($1, no, no, yes)])dnl
-AC_ARG_ENABLE([shared],
-    [AS_HELP_STRING([--enable-shared@<:@=PKGS@:>@],
-	[build shared libraries @<:@default=]_LT_ENABLE_SHARED_DEFAULT[@:>@])],
-    [p=${PACKAGE-default}
-    case $enableval in
-    yes) enable_shared=yes ;;
-    no) enable_shared=no ;;
-    *)
-      enable_shared=no
-      # Look at the argument we got.  We use all the common list separators.
-      lt_save_ifs=$IFS; IFS=$IFS$PATH_SEPARATOR,
-      for pkg in $enableval; do
-	IFS=$lt_save_ifs
-	if test "X$pkg" = "X$p"; then
-	  enable_shared=yes
-	fi
-      done
-      IFS=$lt_save_ifs
-      ;;
-    esac],
-    [enable_shared=]_LT_ENABLE_SHARED_DEFAULT)
-
-    _LT_DECL([build_libtool_libs], [enable_shared], [0],
-	[Whether or not to build shared libraries])
-])# _LT_ENABLE_SHARED
-
-LT_OPTION_DEFINE([LT_INIT], [shared], [_LT_ENABLE_SHARED([yes])])
-LT_OPTION_DEFINE([LT_INIT], [disable-shared], [_LT_ENABLE_SHARED([no])])
-
-# Old names:
-AC_DEFUN([AC_ENABLE_SHARED],
-[_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[shared])
-])
-
-AC_DEFUN([AC_DISABLE_SHARED],
-[_LT_SET_OPTION([LT_INIT], [disable-shared])
-])
-
-AU_DEFUN([AM_ENABLE_SHARED], [AC_ENABLE_SHARED($@)])
-AU_DEFUN([AM_DISABLE_SHARED], [AC_DISABLE_SHARED($@)])
-
-dnl aclocal-1.4 backwards compatibility:
-dnl AC_DEFUN([AM_ENABLE_SHARED], [])
-dnl AC_DEFUN([AM_DISABLE_SHARED], [])
-
-
-
-# _LT_ENABLE_STATIC([DEFAULT])
-# ----------------------------
-# implement the --enable-static flag, and support the 'static' and
-# 'disable-static' LT_INIT options.
-# DEFAULT is either 'yes' or 'no'.  If omitted, it defaults to 'yes'.
-m4_define([_LT_ENABLE_STATIC],
-[m4_define([_LT_ENABLE_STATIC_DEFAULT], [m4_if($1, no, no, yes)])dnl
-AC_ARG_ENABLE([static],
-    [AS_HELP_STRING([--enable-static@<:@=PKGS@:>@],
-	[build static libraries @<:@default=]_LT_ENABLE_STATIC_DEFAULT[@:>@])],
-    [p=${PACKAGE-default}
-    case $enableval in
-    yes) enable_static=yes ;;
-    no) enable_static=no ;;
-    *)
-     enable_static=no
-      # Look at the argument we got.  We use all the common list separators.
-      lt_save_ifs=$IFS; IFS=$IFS$PATH_SEPARATOR,
-      for pkg in $enableval; do
-	IFS=$lt_save_ifs
-	if test "X$pkg" = "X$p"; then
-	  enable_static=yes
-	fi
-      done
-      IFS=$lt_save_ifs
-      ;;
-    esac],
-    [enable_static=]_LT_ENABLE_STATIC_DEFAULT)
-
-    _LT_DECL([build_old_libs], [enable_static], [0],
-	[Whether or not to build static libraries])
-])# _LT_ENABLE_STATIC
-
-LT_OPTION_DEFINE([LT_INIT], [static], [_LT_ENABLE_STATIC([yes])])
-LT_OPTION_DEFINE([LT_INIT], [disable-static], [_LT_ENABLE_STATIC([no])])
-
-# Old names:
-AC_DEFUN([AC_ENABLE_STATIC],
-[_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[static])
-])
-
-AC_DEFUN([AC_DISABLE_STATIC],
-[_LT_SET_OPTION([LT_INIT], [disable-static])
-])
-
-AU_DEFUN([AM_ENABLE_STATIC], [AC_ENABLE_STATIC($@)])
-AU_DEFUN([AM_DISABLE_STATIC], [AC_DISABLE_STATIC($@)])
-
-dnl aclocal-1.4 backwards compatibility:
-dnl AC_DEFUN([AM_ENABLE_STATIC], [])
-dnl AC_DEFUN([AM_DISABLE_STATIC], [])
-
-
-
-# _LT_ENABLE_FAST_INSTALL([DEFAULT])
-# ----------------------------------
-# implement the --enable-fast-install flag, and support the 'fast-install'
-# and 'disable-fast-install' LT_INIT options.
-# DEFAULT is either 'yes' or 'no'.  If omitted, it defaults to 'yes'.
-m4_define([_LT_ENABLE_FAST_INSTALL],
-[m4_define([_LT_ENABLE_FAST_INSTALL_DEFAULT], [m4_if($1, no, no, yes)])dnl
-AC_ARG_ENABLE([fast-install],
-    [AS_HELP_STRING([--enable-fast-install@<:@=PKGS@:>@],
-    [optimize for fast installation @<:@default=]_LT_ENABLE_FAST_INSTALL_DEFAULT[@:>@])],
-    [p=${PACKAGE-default}
-    case $enableval in
-    yes) enable_fast_install=yes ;;
-    no) enable_fast_install=no ;;
-    *)
-      enable_fast_install=no
-      # Look at the argument we got.  We use all the common list separators.
-      lt_save_ifs=$IFS; IFS=$IFS$PATH_SEPARATOR,
-      for pkg in $enableval; do
-	IFS=$lt_save_ifs
-	if test "X$pkg" = "X$p"; then
-	  enable_fast_install=yes
-	fi
-      done
-      IFS=$lt_save_ifs
-      ;;
-    esac],
-    [enable_fast_install=]_LT_ENABLE_FAST_INSTALL_DEFAULT)
-
-_LT_DECL([fast_install], [enable_fast_install], [0],
-	 [Whether or not to optimize for fast installation])dnl
-])# _LT_ENABLE_FAST_INSTALL
-
-LT_OPTION_DEFINE([LT_INIT], [fast-install], [_LT_ENABLE_FAST_INSTALL([yes])])
-LT_OPTION_DEFINE([LT_INIT], [disable-fast-install], [_LT_ENABLE_FAST_INSTALL([no])])
-
-# Old names:
-AU_DEFUN([AC_ENABLE_FAST_INSTALL],
-[_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[fast-install])
-AC_DIAGNOSE([obsolete],
-[$0: Remove this warning and the call to _LT_SET_OPTION when you put
-the 'fast-install' option into LT_INIT's first parameter.])
-])
-
-AU_DEFUN([AC_DISABLE_FAST_INSTALL],
-[_LT_SET_OPTION([LT_INIT], [disable-fast-install])
-AC_DIAGNOSE([obsolete],
-[$0: Remove this warning and the call to _LT_SET_OPTION when you put
-the 'disable-fast-install' option into LT_INIT's first parameter.])
-])
-
-dnl aclocal-1.4 backwards compatibility:
-dnl AC_DEFUN([AC_ENABLE_FAST_INSTALL], [])
-dnl AC_DEFUN([AM_DISABLE_FAST_INSTALL], [])
-
-
-# _LT_WITH_AIX_SONAME([DEFAULT])
-# ----------------------------------
-# implement the --with-aix-soname flag, and support the `aix-soname=aix'
-# and `aix-soname=both' and `aix-soname=svr4' LT_INIT options. DEFAULT
-# is either `aix', `both' or `svr4'.  If omitted, it defaults to `aix'.
-m4_define([_LT_WITH_AIX_SONAME],
-[m4_define([_LT_WITH_AIX_SONAME_DEFAULT], [m4_if($1, svr4, svr4, m4_if($1, both, both, aix))])dnl
-shared_archive_member_spec=
-case $host,$enable_shared in
-power*-*-aix[[5-9]]*,yes)
-  AC_MSG_CHECKING([which variant of shared library versioning to provide])
-  AC_ARG_WITH([aix-soname],
-    [AS_HELP_STRING([--with-aix-soname=aix|svr4|both],
-      [shared library versioning (aka "SONAME") variant to provide on AIX, @<:@default=]_LT_WITH_AIX_SONAME_DEFAULT[@:>@.])],
-    [case $withval in
-    aix|svr4|both)
-      ;;
-    *)
-      AC_MSG_ERROR([Unknown argument to --with-aix-soname])
-      ;;
-    esac
-    lt_cv_with_aix_soname=$with_aix_soname],
-    [AC_CACHE_VAL([lt_cv_with_aix_soname],
-      [lt_cv_with_aix_soname=]_LT_WITH_AIX_SONAME_DEFAULT)
-    with_aix_soname=$lt_cv_with_aix_soname])
-  AC_MSG_RESULT([$with_aix_soname])
-  if test aix != "$with_aix_soname"; then
-    # For the AIX way of multilib, we name the shared archive member
-    # based on the bitwidth used, traditionally 'shr.o' or 'shr_64.o',
-    # and 'shr.imp' or 'shr_64.imp', respectively, for the Import File.
-    # Even when GNU compilers ignore OBJECT_MODE but need '-maix64' flag,
-    # the AIX toolchain works better with OBJECT_MODE set (default 32).
-    if test 64 = "${OBJECT_MODE-32}"; then
-      shared_archive_member_spec=shr_64
-    else
-      shared_archive_member_spec=shr
-    fi
-  fi
-  ;;
-*)
-  with_aix_soname=aix
-  ;;
-esac
-
-_LT_DECL([], [shared_archive_member_spec], [0],
-    [Shared archive member basename, for filename based shared library versioning on AIX])dnl
-])# _LT_WITH_AIX_SONAME
-
-LT_OPTION_DEFINE([LT_INIT], [aix-soname=aix], [_LT_WITH_AIX_SONAME([aix])])
-LT_OPTION_DEFINE([LT_INIT], [aix-soname=both], [_LT_WITH_AIX_SONAME([both])])
-LT_OPTION_DEFINE([LT_INIT], [aix-soname=svr4], [_LT_WITH_AIX_SONAME([svr4])])
-
-
-# _LT_WITH_PIC([MODE])
-# --------------------
-# implement the --with-pic flag, and support the 'pic-only' and 'no-pic'
-# LT_INIT options.
-# MODE is either 'yes' or 'no'.  If omitted, it defaults to 'both'.
-m4_define([_LT_WITH_PIC],
-[AC_ARG_WITH([pic],
-    [AS_HELP_STRING([--with-pic@<:@=PKGS@:>@],
-	[try to use only PIC/non-PIC objects @<:@default=use both@:>@])],
-    [lt_p=${PACKAGE-default}
-    case $withval in
-    yes|no) pic_mode=$withval ;;
-    *)
-      pic_mode=default
-      # Look at the argument we got.  We use all the common list separators.
-      lt_save_ifs=$IFS; IFS=$IFS$PATH_SEPARATOR,
-      for lt_pkg in $withval; do
-	IFS=$lt_save_ifs
-	if test "X$lt_pkg" = "X$lt_p"; then
-	  pic_mode=yes
-	fi
-      done
-      IFS=$lt_save_ifs
-      ;;
-    esac],
-    [pic_mode=m4_default([$1], [default])])
-
-_LT_DECL([], [pic_mode], [0], [What type of objects to build])dnl
-])# _LT_WITH_PIC
-
-LT_OPTION_DEFINE([LT_INIT], [pic-only], [_LT_WITH_PIC([yes])])
-LT_OPTION_DEFINE([LT_INIT], [no-pic], [_LT_WITH_PIC([no])])
-
-# Old name:
-AU_DEFUN([AC_LIBTOOL_PICMODE],
-[_LT_SET_OPTION([LT_INIT], [pic-only])
-AC_DIAGNOSE([obsolete],
-[$0: Remove this warning and the call to _LT_SET_OPTION when you
-put the 'pic-only' option into LT_INIT's first parameter.])
-])
-
-dnl aclocal-1.4 backwards compatibility:
-dnl AC_DEFUN([AC_LIBTOOL_PICMODE], [])
-
-## ----------------- ##
-## LTDL_INIT Options ##
-## ----------------- ##
-
-m4_define([_LTDL_MODE], [])
-LT_OPTION_DEFINE([LTDL_INIT], [nonrecursive],
-		 [m4_define([_LTDL_MODE], [nonrecursive])])
-LT_OPTION_DEFINE([LTDL_INIT], [recursive],
-		 [m4_define([_LTDL_MODE], [recursive])])
-LT_OPTION_DEFINE([LTDL_INIT], [subproject],
-		 [m4_define([_LTDL_MODE], [subproject])])
-
-m4_define([_LTDL_TYPE], [])
-LT_OPTION_DEFINE([LTDL_INIT], [installable],
-		 [m4_define([_LTDL_TYPE], [installable])])
-LT_OPTION_DEFINE([LTDL_INIT], [convenience],
-		 [m4_define([_LTDL_TYPE], [convenience])])

config/m4/ltsugar.m4

@@ -1,124 +0,0 @@
-# ltsugar.m4 -- libtool m4 base layer.                         -*-Autoconf-*-
-#
-# Copyright (C) 2004-2005, 2007-2008, 2011-2015 Free Software
-# Foundation, Inc.
-# Written by Gary V. Vaughan, 2004
-#
-# This file is free software; the Free Software Foundation gives
-# unlimited permission to copy and/or distribute it, with or without
-# modifications, as long as this notice is preserved.
-
-# serial 6 ltsugar.m4
-
-# This is to help aclocal find these macros, as it can't see m4_define.
-AC_DEFUN([LTSUGAR_VERSION], [m4_if([0.1])])
-
-
-# lt_join(SEP, ARG1, [ARG2...])
-# -----------------------------
-# Produce ARG1SEPARG2...SEPARGn, omitting [] arguments and their
-# associated separator.
-# Needed until we can rely on m4_join from Autoconf 2.62, since all earlier
-# versions in m4sugar had bugs.
-m4_define([lt_join],
-[m4_if([$#], [1], [],
-       [$#], [2], [[$2]],
-       [m4_if([$2], [], [], [[$2]_])$0([$1], m4_shift(m4_shift($@)))])])
-m4_define([_lt_join],
-[m4_if([$#$2], [2], [],
-       [m4_if([$2], [], [], [[$1$2]])$0([$1], m4_shift(m4_shift($@)))])])
-
-
-# lt_car(LIST)
-# lt_cdr(LIST)
-# ------------
-# Manipulate m4 lists.
-# These macros are necessary as long as will still need to support
-# Autoconf-2.59, which quotes differently.
-m4_define([lt_car], [[$1]])
-m4_define([lt_cdr],
-[m4_if([$#], 0, [m4_fatal([$0: cannot be called without arguments])],
-       [$#], 1, [],
-       [m4_dquote(m4_shift($@))])])
-m4_define([lt_unquote], $1)
-
-
-# lt_append(MACRO-NAME, STRING, [SEPARATOR])
-# ------------------------------------------
-# Redefine MACRO-NAME to hold its former content plus 'SEPARATOR''STRING'.
-# Note that neither SEPARATOR nor STRING are expanded; they are appended
-# to MACRO-NAME as is (leaving the expansion for when MACRO-NAME is invoked).
-# No SEPARATOR is output if MACRO-NAME was previously undefined (different
-# than defined and empty).
-#
-# This macro is needed until we can rely on Autoconf 2.62, since earlier
-# versions of m4sugar mistakenly expanded SEPARATOR but not STRING.
-m4_define([lt_append],
-[m4_define([$1],
-	   m4_ifdef([$1], [m4_defn([$1])[$3]])[$2])])
-
-
-
-# lt_combine(SEP, PREFIX-LIST, INFIX, SUFFIX1, [SUFFIX2...])
-# ----------------------------------------------------------
-# Produce a SEP delimited list of all paired combinations of elements of
-# PREFIX-LIST with SUFFIX1 through SUFFIXn.  Each element of the list
-# has the form PREFIXmINFIXSUFFIXn.
-# Needed until we can rely on m4_combine added in Autoconf 2.62.
-m4_define([lt_combine],
-[m4_if(m4_eval([$# > 3]), [1],
-       [m4_pushdef([_Lt_sep], [m4_define([_Lt_sep], m4_defn([lt_car]))])]]dnl
-[[m4_foreach([_Lt_prefix], [$2],
-	     [m4_foreach([_Lt_suffix],
-		]m4_dquote(m4_dquote(m4_shift(m4_shift(m4_shift($@)))))[,
-	[_Lt_sep([$1])[]m4_defn([_Lt_prefix])[$3]m4_defn([_Lt_suffix])])])])])
-
-
-# lt_if_append_uniq(MACRO-NAME, VARNAME, [SEPARATOR], [UNIQ], [NOT-UNIQ])
-# -----------------------------------------------------------------------
-# Iff MACRO-NAME does not yet contain VARNAME, then append it (delimited
-# by SEPARATOR if supplied) and expand UNIQ, else NOT-UNIQ.
-m4_define([lt_if_append_uniq],
-[m4_ifdef([$1],
-	  [m4_if(m4_index([$3]m4_defn([$1])[$3], [$3$2$3]), [-1],
-		 [lt_append([$1], [$2], [$3])$4],
-		 [$5])],
-	  [lt_append([$1], [$2], [$3])$4])])
-
-
-# lt_dict_add(DICT, KEY, VALUE)
-# -----------------------------
-m4_define([lt_dict_add],
-[m4_define([$1($2)], [$3])])
-
-
-# lt_dict_add_subkey(DICT, KEY, SUBKEY, VALUE)
-# --------------------------------------------
-m4_define([lt_dict_add_subkey],
-[m4_define([$1($2:$3)], [$4])])
-
-
-# lt_dict_fetch(DICT, KEY, [SUBKEY])
-# ----------------------------------
-m4_define([lt_dict_fetch],
-[m4_ifval([$3],
-	m4_ifdef([$1($2:$3)], [m4_defn([$1($2:$3)])]),
-    m4_ifdef([$1($2)], [m4_defn([$1($2)])]))])
-
-
-# lt_if_dict_fetch(DICT, KEY, [SUBKEY], VALUE, IF-TRUE, [IF-FALSE])
-# -----------------------------------------------------------------
-m4_define([lt_if_dict_fetch],
-[m4_if(lt_dict_fetch([$1], [$2], [$3]), [$4],
-	[$5],
-    [$6])])
-
-
-# lt_dict_filter(DICT, [SUBKEY], VALUE, [SEPARATOR], KEY, [...])
-# --------------------------------------------------------------
-m4_define([lt_dict_filter],
-[m4_if([$5], [], [],
-  [lt_join(m4_quote(m4_default([$4], [[, ]])),
-           lt_unquote(m4_split(m4_normalize(m4_foreach(_Lt_key, lt_car([m4_shiftn(4, $@)]),
-		      [lt_if_dict_fetch([$1], _Lt_key, [$2], [$3], [_Lt_key ])])))))])[]dnl
-])

config/m4/ltversion.m4

@@ -1,23 +0,0 @@
-# ltversion.m4 -- version numbers			-*- Autoconf -*-
-#
-#   Copyright (C) 2004, 2011-2015 Free Software Foundation, Inc.
-#   Written by Scott James Remnant, 2004
-#
-# This file is free software; the Free Software Foundation gives
-# unlimited permission to copy and/or distribute it, with or without
-# modifications, as long as this notice is preserved.
-
-# @configure_input@
-
-# serial 4179 ltversion.m4
-# This file is part of GNU Libtool
-
-m4_define([LT_PACKAGE_VERSION], [2.4.6])
-m4_define([LT_PACKAGE_REVISION], [2.4.6])
-
-AC_DEFUN([LTVERSION_VERSION],
-[macro_version='2.4.6'
-macro_revision='2.4.6'
-_LT_DECL(, macro_version, 0, [Which release of libtool.m4 was used?])
-_LT_DECL(, macro_revision, 0)
-])

config/m4/lt~obsolete.m4

@@ -1,99 +0,0 @@
-# lt~obsolete.m4 -- aclocal satisfying obsolete definitions.    -*-Autoconf-*-
-#
-#   Copyright (C) 2004-2005, 2007, 2009, 2011-2015 Free Software
-#   Foundation, Inc.
-#   Written by Scott James Remnant, 2004.
-#
-# This file is free software; the Free Software Foundation gives
-# unlimited permission to copy and/or distribute it, with or without
-# modifications, as long as this notice is preserved.
-
-# serial 5 lt~obsolete.m4
-
-# These exist entirely to fool aclocal when bootstrapping libtool.
-#
-# In the past libtool.m4 has provided macros via AC_DEFUN (or AU_DEFUN),
-# which have later been changed to m4_define as they aren't part of the
-# exported API, or moved to Autoconf or Automake where they belong.
-#
-# The trouble is, aclocal is a bit thick.  It'll see the old AC_DEFUN
-# in /usr/share/aclocal/libtool.m4 and remember it, then when it sees us
-# using a macro with the same name in our local m4/libtool.m4 it'll
-# pull the old libtool.m4 in (it doesn't see our shiny new m4_define
-# and doesn't know about Autoconf macros at all.)
-#
-# So we provide this file, which has a silly filename so it's always
-# included after everything else.  This provides aclocal with the
-# AC_DEFUNs it wants, but when m4 processes it, it doesn't do anything
-# because those macros already exist, or will be overwritten later.
-# We use AC_DEFUN over AU_DEFUN for compatibility with aclocal-1.6.
-#
-# Anytime we withdraw an AC_DEFUN or AU_DEFUN, remember to add it here.
-# Yes, that means every name once taken will need to remain here until
-# we give up compatibility with versions before 1.7, at which point
-# we need to keep only those names which we still refer to.
-
-# This is to help aclocal find these macros, as it can't see m4_define.
-AC_DEFUN([LTOBSOLETE_VERSION], [m4_if([1])])
-
-m4_ifndef([AC_LIBTOOL_LINKER_OPTION],	[AC_DEFUN([AC_LIBTOOL_LINKER_OPTION])])
-m4_ifndef([AC_PROG_EGREP],		[AC_DEFUN([AC_PROG_EGREP])])
-m4_ifndef([_LT_AC_PROG_ECHO_BACKSLASH],	[AC_DEFUN([_LT_AC_PROG_ECHO_BACKSLASH])])
-m4_ifndef([_LT_AC_SHELL_INIT],		[AC_DEFUN([_LT_AC_SHELL_INIT])])
-m4_ifndef([_LT_AC_SYS_LIBPATH_AIX],	[AC_DEFUN([_LT_AC_SYS_LIBPATH_AIX])])
-m4_ifndef([_LT_PROG_LTMAIN],		[AC_DEFUN([_LT_PROG_LTMAIN])])
-m4_ifndef([_LT_AC_TAGVAR],		[AC_DEFUN([_LT_AC_TAGVAR])])
-m4_ifndef([AC_LTDL_ENABLE_INSTALL],	[AC_DEFUN([AC_LTDL_ENABLE_INSTALL])])
-m4_ifndef([AC_LTDL_PREOPEN],		[AC_DEFUN([AC_LTDL_PREOPEN])])
-m4_ifndef([_LT_AC_SYS_COMPILER],	[AC_DEFUN([_LT_AC_SYS_COMPILER])])
-m4_ifndef([_LT_AC_LOCK],		[AC_DEFUN([_LT_AC_LOCK])])
-m4_ifndef([AC_LIBTOOL_SYS_OLD_ARCHIVE],	[AC_DEFUN([AC_LIBTOOL_SYS_OLD_ARCHIVE])])
-m4_ifndef([_LT_AC_TRY_DLOPEN_SELF],	[AC_DEFUN([_LT_AC_TRY_DLOPEN_SELF])])
-m4_ifndef([AC_LIBTOOL_PROG_CC_C_O],	[AC_DEFUN([AC_LIBTOOL_PROG_CC_C_O])])
-m4_ifndef([AC_LIBTOOL_SYS_HARD_LINK_LOCKS], [AC_DEFUN([AC_LIBTOOL_SYS_HARD_LINK_LOCKS])])
-m4_ifndef([AC_LIBTOOL_OBJDIR],		[AC_DEFUN([AC_LIBTOOL_OBJDIR])])
-m4_ifndef([AC_LTDL_OBJDIR],		[AC_DEFUN([AC_LTDL_OBJDIR])])
-m4_ifndef([AC_LIBTOOL_PROG_LD_HARDCODE_LIBPATH], [AC_DEFUN([AC_LIBTOOL_PROG_LD_HARDCODE_LIBPATH])])
-m4_ifndef([AC_LIBTOOL_SYS_LIB_STRIP],	[AC_DEFUN([AC_LIBTOOL_SYS_LIB_STRIP])])
-m4_ifndef([AC_PATH_MAGIC],		[AC_DEFUN([AC_PATH_MAGIC])])
-m4_ifndef([AC_PROG_LD_GNU],		[AC_DEFUN([AC_PROG_LD_GNU])])
-m4_ifndef([AC_PROG_LD_RELOAD_FLAG],	[AC_DEFUN([AC_PROG_LD_RELOAD_FLAG])])
-m4_ifndef([AC_DEPLIBS_CHECK_METHOD],	[AC_DEFUN([AC_DEPLIBS_CHECK_METHOD])])
-m4_ifndef([AC_LIBTOOL_PROG_COMPILER_NO_RTTI], [AC_DEFUN([AC_LIBTOOL_PROG_COMPILER_NO_RTTI])])
-m4_ifndef([AC_LIBTOOL_SYS_GLOBAL_SYMBOL_PIPE], [AC_DEFUN([AC_LIBTOOL_SYS_GLOBAL_SYMBOL_PIPE])])
-m4_ifndef([AC_LIBTOOL_PROG_COMPILER_PIC], [AC_DEFUN([AC_LIBTOOL_PROG_COMPILER_PIC])])
-m4_ifndef([AC_LIBTOOL_PROG_LD_SHLIBS],	[AC_DEFUN([AC_LIBTOOL_PROG_LD_SHLIBS])])
-m4_ifndef([AC_LIBTOOL_POSTDEP_PREDEP],	[AC_DEFUN([AC_LIBTOOL_POSTDEP_PREDEP])])
-m4_ifndef([LT_AC_PROG_EGREP],		[AC_DEFUN([LT_AC_PROG_EGREP])])
-m4_ifndef([LT_AC_PROG_SED],		[AC_DEFUN([LT_AC_PROG_SED])])
-m4_ifndef([_LT_CC_BASENAME],		[AC_DEFUN([_LT_CC_BASENAME])])
-m4_ifndef([_LT_COMPILER_BOILERPLATE],	[AC_DEFUN([_LT_COMPILER_BOILERPLATE])])
-m4_ifndef([_LT_LINKER_BOILERPLATE],	[AC_DEFUN([_LT_LINKER_BOILERPLATE])])
-m4_ifndef([_AC_PROG_LIBTOOL],		[AC_DEFUN([_AC_PROG_LIBTOOL])])
-m4_ifndef([AC_LIBTOOL_SETUP],		[AC_DEFUN([AC_LIBTOOL_SETUP])])
-m4_ifndef([_LT_AC_CHECK_DLFCN],		[AC_DEFUN([_LT_AC_CHECK_DLFCN])])
-m4_ifndef([AC_LIBTOOL_SYS_DYNAMIC_LINKER],	[AC_DEFUN([AC_LIBTOOL_SYS_DYNAMIC_LINKER])])
-m4_ifndef([_LT_AC_TAGCONFIG],		[AC_DEFUN([_LT_AC_TAGCONFIG])])
-m4_ifndef([AC_DISABLE_FAST_INSTALL],	[AC_DEFUN([AC_DISABLE_FAST_INSTALL])])
-m4_ifndef([_LT_AC_LANG_CXX],		[AC_DEFUN([_LT_AC_LANG_CXX])])
-m4_ifndef([_LT_AC_LANG_F77],		[AC_DEFUN([_LT_AC_LANG_F77])])
-m4_ifndef([_LT_AC_LANG_GCJ],		[AC_DEFUN([_LT_AC_LANG_GCJ])])
-m4_ifndef([AC_LIBTOOL_LANG_C_CONFIG],	[AC_DEFUN([AC_LIBTOOL_LANG_C_CONFIG])])
-m4_ifndef([_LT_AC_LANG_C_CONFIG],	[AC_DEFUN([_LT_AC_LANG_C_CONFIG])])
-m4_ifndef([AC_LIBTOOL_LANG_CXX_CONFIG],	[AC_DEFUN([AC_LIBTOOL_LANG_CXX_CONFIG])])
-m4_ifndef([_LT_AC_LANG_CXX_CONFIG],	[AC_DEFUN([_LT_AC_LANG_CXX_CONFIG])])
-m4_ifndef([AC_LIBTOOL_LANG_F77_CONFIG],	[AC_DEFUN([AC_LIBTOOL_LANG_F77_CONFIG])])
-m4_ifndef([_LT_AC_LANG_F77_CONFIG],	[AC_DEFUN([_LT_AC_LANG_F77_CONFIG])])
-m4_ifndef([AC_LIBTOOL_LANG_GCJ_CONFIG],	[AC_DEFUN([AC_LIBTOOL_LANG_GCJ_CONFIG])])
-m4_ifndef([_LT_AC_LANG_GCJ_CONFIG],	[AC_DEFUN([_LT_AC_LANG_GCJ_CONFIG])])
-m4_ifndef([AC_LIBTOOL_LANG_RC_CONFIG],	[AC_DEFUN([AC_LIBTOOL_LANG_RC_CONFIG])])
-m4_ifndef([_LT_AC_LANG_RC_CONFIG],	[AC_DEFUN([_LT_AC_LANG_RC_CONFIG])])
-m4_ifndef([AC_LIBTOOL_CONFIG],		[AC_DEFUN([AC_LIBTOOL_CONFIG])])
-m4_ifndef([_LT_AC_FILE_LTDLL_C],	[AC_DEFUN([_LT_AC_FILE_LTDLL_C])])
-m4_ifndef([_LT_REQUIRED_DARWIN_CHECKS],	[AC_DEFUN([_LT_REQUIRED_DARWIN_CHECKS])])
-m4_ifndef([_LT_AC_PROG_CXXCPP],		[AC_DEFUN([_LT_AC_PROG_CXXCPP])])
-m4_ifndef([_LT_PREPARE_SED_QUOTE_VARS],	[AC_DEFUN([_LT_PREPARE_SED_QUOTE_VARS])])
-m4_ifndef([_LT_PROG_ECHO_BACKSLASH],	[AC_DEFUN([_LT_PROG_ECHO_BACKSLASH])])
-m4_ifndef([_LT_PROG_F77],		[AC_DEFUN([_LT_PROG_F77])])
-m4_ifndef([_LT_PROG_FC],		[AC_DEFUN([_LT_PROG_FC])])
-m4_ifndef([_LT_PROG_CXX],		[AC_DEFUN([_LT_PROG_CXX])])

configure.ac

@@ -1,102 +0,0 @@
-AC_PREREQ([2.69])
-
-AC_INIT([libcifpp], 1.0, [m.hekkelman@nki.nl])
-
-dnl Switch to a C++ compiler, and check if it works.
-AC_LANG(C++)
-AX_CXX_COMPILE_STDCXX_17([noext])
-
-AX_CHECK_COMPILE_FLAG([-fstandalone-debug], [ CXXFLAGS="$CXXFLAGS -fstandalone-debug" ], , [-Werror])
-
-AC_CONFIG_SRCDIR([src/Cif++.cpp])
-AC_CONFIG_AUX_DIR(config)
-AC_CONFIG_MACRO_DIR([config/m4])
-AC_CONFIG_HEADERS([include/cif++/Config.hpp])
-
-AC_PREFIX_DEFAULT(/usr/local)
-
-AC_CHECK_HEADER([filesystem], [], [AC_MSG_ERROR([The file <filesystem> is missing, perhaps you should install a more recent libstdc++ implementation.])])
-
-dnl check if we need stdc++fs as library
-AC_MSG_CHECKING([if linking to stdc++fs is required])
-AC_TRY_LINK(
-	[#include <filesystem>],
-	[(void)std::filesystem::current_path();],
-	[
-		AC_MSG_RESULT(no)
-	],
-	[
-		LIBS="$LIBS -lstdc++fs"
-
-		AC_TRY_LINK(
-			[#include <filesystem>],
-			[(void)std::filesystem::current_path();],
-			[
-				AC_MSG_RESULT(yes)
-			],
-			[
-				AC_MSG_ERROR([Could not link filesystem])
-			]
-		)
-	]
-)
-
-dnl AC_DEFUN([read_test], [AC_LANG_SOURCE(
-dnl 	esyscmd(tools/m4esc.sh config-tests/$1))])
-dnl 
-dnl AC_MSG_CHECKING([compiler standards compliance])
-dnl AC_COMPILE_IFELSE(
-dnl 	[read_test(cpp-17-test.cpp)], [],
-dnl 	[AC_MSG_ERROR([Your c++ compiler is not capable of compiling libcifpp, please upgrade])])
-dnl AC_MSG_RESULT(ok)
-
-AC_PROG_INSTALL
-
-dnl Shared libraries are not convenient
-dnl LT_INIT([disable-shared])
-LT_INIT
-AC_SUBST(LIBTOOL_DEPS)
-
-dnl versioning, first for libtool
-LIBCIF_CURRENT=1
-LIBCIF_REVISION=0
-LIBCIF_AGE=0
-
-LIBCIF_LT_CURRENT="${LIBCIF_CURRENT}"
-LIBCIF_LT_VERSION="${LIBCIF_CURRENT}:${LIBCIF_REVISION}:${LIBCIF_AGE}"
-
-AC_SUBST(LIBCIF_LT_CURRENT)
-AC_SUBST(LIBCIF_LT_VERSION)
-
-dnl and now for the semantic version
-LIBCIF_SEMANTIC_VERSION=1.0.0
-AC_SUBST(LIBCIF_SEMANTIC_VERSION)
-
-AC_ARG_VAR([DEBUG], [Build a debug version of the library])
-
-AC_ARG_VAR([UPDATE_REVISION], [Update the revision.hpp file])
-
-AC_ARG_VAR([CCP4], [The location where CCP4 is installed])
-
-AC_PATH_PROG([PKG_CONFIG], [pkg-config])
-
-AC_CHECK_FUNCS([floor pow rint sqrt strchr strerror])
-AC_CHECK_HEADERS([sys/ioctl.h])
-AC_CHECK_HEADERS([termios.h])
-AC_CHECK_HEADER_STDBOOL
-AC_CHECK_TYPES([ptrdiff_t])
-AC_PROG_MAKE_SET
-
-AX_BOOST_BASE([1.71], [], [
-	AC_MSG_ERROR([Sorry, your boost is not found or not up-to-date.])
-])
-AX_BOOST_IOSTREAMS
-AX_BOOST_DATE_TIME
-
-AX_CHECK_LIBRARY([LIBZ], [zlib.h], [z], [],
-                 [AC_MSG_ERROR([libz not found - compressed files not supported])])
-AX_CHECK_LIBRARY([LIBBZ2], [bzlib.h], [bz2], [],
-                 [AC_MSG_ERROR([libbz2 not found - compressed files not supported])])
-
-AC_OUTPUT([GNUmakefile
-		   libcifpp.pc])

include/cif++/AtomType.hpp

@@ -32,8 +32,6 @@
 #include <string>
 #include <stdexcept>
 
-#include "cif++/Config.hpp"
-
 namespace mmcif
 {
 

include/cif++/BondMap.hpp

@@ -0,0 +1,101 @@
+/*-
+ * 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.
+ */
+
+#pragma once
+
+#include <unordered_map>
+#include <filesystem>
+#include <stdexcept>
+
+#include "cif++/Structure.hpp"
+
+namespace mmcif
+{
+
+class BondMapException : public std::runtime_error
+{
+  public:
+	BondMapException(const std::string& msg)
+		: runtime_error(msg) {}
+};
+
+class BondMap
+{
+  public:
+	BondMap(const Structure& p);
+	
+	BondMap(const BondMap&) = delete;
+	BondMap& operator=(const BondMap&) = delete;
+
+	bool operator()(const Atom& a, const Atom& b) const
+	{
+		return isBonded(index.at(a.id()), index.at(b.id()));
+	}
+
+	bool is1_4(const Atom& a, const Atom& b) const
+	{
+		uint32_t ixa = index.at(a.id());
+		uint32_t ixb = index.at(b.id());
+	
+		return bond_1_4.count(key(ixa, ixb));
+	}
+	
+	// links coming from the struct_conn records:
+	std::vector<std::string> linked(const Atom& a) const;
+
+	// This list of atomID's is comming from either CCD or the CCP4 dictionaries loaded
+	static std::vector<std::string> atomIDsForCompound(const std::string& compoundID);
+	
+  private:
+
+	bool isBonded(uint32_t ai, uint32_t bi) const
+	{
+		return bond.count(key(ai, bi)) != 0;
+	}
+
+	uint64_t key(uint32_t a, uint32_t b) const
+	{
+		if (a > b)
+			std::swap(a, b);
+		return static_cast<uint64_t>(a) | (static_cast<uint64_t>(b) << 32);
+	}
+	
+	std::tuple<uint32_t,uint32_t> dekey(uint64_t k) const
+	{
+		return std::make_tuple(
+			static_cast<uint32_t>(k >> 32),
+			static_cast<uint32_t>(k)
+		);
+	}
+	
+	uint32_t dim;
+	std::unordered_map<std::string,uint32_t> index;
+	std::set<uint64_t> bond, bond_1_4;
+
+	std::map<std::string,std::set<std::string>> link;
+};
+
+}

include/cif++/CifParser.hpp

@@ -29,6 +29,7 @@
 #include "cif++/Cif++.hpp"
 
 #include <stack>
+#include <map>
 
 namespace cif
 {
@@ -95,13 +96,17 @@ inline bool isUnquotedString(const char* s)
 
 std::tuple<std::string,std::string> splitTagName(const std::string& tag);
 
+// --------------------------------------------------------------------
+
+using DatablockIndex = std::map<std::string,std::size_t>;
+
 // --------------------------------------------------------------------
 // sac Parser, analogous to SAX Parser (simple api for xml)
 
 class SacParser
 {
   public:
-	SacParser(std::istream& is);
+	SacParser(std::istream& is, bool init = true);
 	virtual ~SacParser() {}
 
 	enum CIFToken
@@ -142,6 +147,11 @@ class SacParser
 	CIFToken getNextToken();
 	void match(CIFToken token);
 
+	bool parseSingleDatablock(const std::string& datablock);
+
+	DatablockIndex indexDatablocks();
+	bool parseSingleDatablock(const std::string& datablock, const DatablockIndex &index);
+
 	void parseFile();
 	void parseGlobal();
 	void parseDataBlock();
@@ -197,7 +207,7 @@ class SacParser
 class Parser : public SacParser
 {
   public:
-	Parser(std::istream& is, File& f);
+	Parser(std::istream& is, File& f, bool init = true);
 
 	virtual void produceDatablock(const std::string& name);
 	virtual void produceCategory(const std::string& name);

include/cif++/CifUtils.hpp

@@ -26,15 +26,34 @@
 
 #pragma once
 
-#include "cif++/Config.hpp"
-
-#include <vector>
-#include <set>
 #include <cassert>
-#include <memory>
+#include <filesystem>
+#include <iostream>
 #include <list>
+#include <memory>
+#include <set>
+#include <vector>
 
+#ifndef STDOUT_FILENO
+#define STDOUT_FILENO 1
+#endif
+
+#if _MSC_VER
+#include <io.h>
+#define isatty _isatty
+#else
 #include <unistd.h>
+#endif
+
+#include "cif++/Cif++Export.hpp"
+
+#if _MSC_VER
+#pragma warning(disable : 4996) // unsafe function or variable	(strcpy e.g.)
+#pragma warning(disable : 4068) // unknown pragma
+#pragma warning(disable : 4100) // unreferenced formal parameter
+#pragma warning(disable : 4101) // unreferenced local variable
+#define _SILENCE_CXX17_CODECVT_HEADER_DEPRECATION_WARNING 1
+#endif
 
 namespace cif
 {
@@ -48,45 +67,50 @@ std::string get_version_nr();
 // some basic utilities: Since we're using ASCII input only, we define for optimisation
 // our own case conversion routines.
 
-bool iequals(const std::string& a, const std::string& b);
-int icompare(const std::string& a, const std::string& b);
+bool iequals(const std::string &a, const std::string &b);
+int icompare(const std::string &a, const std::string &b);
 
-bool iequals(const char* a, const char* b);
-int icompare(const char* a, const char* b);
+bool iequals(const char *a, const char *b);
+int icompare(const char *a, const char *b);
 
-void toLower(std::string& s);
-std::string toLowerCopy(const std::string& s);
+void toLower(std::string &s);
+std::string toLowerCopy(const std::string &s);
 
 // To make life easier, we also define iless and iset using iequals
 
 struct iless
 {
-	bool operator()(const std::string& a, const std::string& b) const
+	bool operator()(const std::string &a, const std::string &b) const
 	{
 		return icompare(a, b) < 0;
 	}
 };
 
-typedef std::set<std::string, iless>	iset;
+typedef std::set<std::string, iless> iset;
 
 // --------------------------------------------------------------------
 // This really makes a difference, having our own tolower routines
 
 extern const uint8_t kCharToLowerMap[256];
 
-inline char tolower(char ch)
+inline char tolower(int ch)
 {
 	return static_cast<char>(kCharToLowerMap[static_cast<uint8_t>(ch)]);
 }
 
 // --------------------------------------------------------------------
 
-std::tuple<std::string,std::string> splitTagName(const std::string& tag);
+std::tuple<std::string, std::string> splitTagName(const std::string &tag);
+
+// --------------------------------------------------------------------
+// generate a cif name, mainly used to generate asym_id's
+
+std::string cifIdForNumber(int number);
 
 // --------------------------------------------------------------------
 //	custom wordwrapping routine
 
-std::vector<std::string> wordWrap(const std::string& text, unsigned int width);
+std::vector<std::string> wordWrap(const std::string &text, size_t width);
 
 // --------------------------------------------------------------------
 //	Code helping with terminal i/o
@@ -101,26 +125,41 @@ std::string get_executable_path();
 // --------------------------------------------------------------------
 //	some manipulators to write coloured text to terminals
 
-enum StringColour {
-	scBLACK = 0, scRED, scGREEN, scYELLOW, scBLUE, scMAGENTA, scCYAN, scWHITE, scNONE = 9 };
+enum StringColour
+{
+	scBLACK = 0,
+	scRED,
+	scGREEN,
+	scYELLOW,
+	scBLUE,
+	scMAGENTA,
+	scCYAN,
+	scWHITE,
+	scNONE = 9
+};
 
-template<typename String, typename CharT>
+template <typename String, typename CharT>
 struct ColouredString
 {
 	static_assert(std::is_reference<String>::value or std::is_pointer<String>::value, "String type must be pointer or reference");
-	
+
 	ColouredString(String s, StringColour fore, StringColour back, bool bold = true)
-		: m_s(s), m_fore(fore), m_back(back), m_bold(bold) {}
-	
-	ColouredString& operator=(const ColouredString&) = delete;
-	
+		: m_s(s)
+		, m_fore(fore)
+		, m_back(back)
+		, m_bold(bold)
+	{
+	}
+
+	ColouredString &operator=(const ColouredString &) = delete;
+
 	String m_s;
 	StringColour m_fore, m_back;
 	bool m_bold;
 };
 
-template<typename CharT, typename Traits>
-std::basic_ostream<CharT, Traits>& operator<<(std::basic_ostream<CharT, Traits>& os, const ColouredString<const CharT*,CharT>& s)
+template <typename CharT, typename Traits>
+std::basic_ostream<CharT, Traits> &operator<<(std::basic_ostream<CharT, Traits> &os, const ColouredString<const CharT *, CharT> &s)
 {
 	if (isatty(STDOUT_FILENO))
 	{
@@ -128,15 +167,15 @@ std::basic_ostream<CharT, Traits>& operator<<(std::basic_ostream<CharT, Traits>&
 		ostr << "\033[" << (30 + s.m_fore) << ';' << (s.m_bold ? "1" : "22") << ';' << (40 + s.m_back) << 'm'
 			 << s.m_s
 			 << "\033[0m";
-		
+
 		return os << ostr.str();
 	}
 	else
 		return os << s.m_s;
 }
 
-template<typename CharT, typename Traits, typename String>
-std::basic_ostream<CharT, Traits>& operator<<(std::basic_ostream<CharT, Traits>& os, const ColouredString<String,CharT>& s)
+template <typename CharT, typename Traits, typename String>
+std::basic_ostream<CharT, Traits> &operator<<(std::basic_ostream<CharT, Traits> &os, const ColouredString<String, CharT> &s)
 {
 	if (isatty(STDOUT_FILENO))
 	{
@@ -144,27 +183,27 @@ std::basic_ostream<CharT, Traits>& operator<<(std::basic_ostream<CharT, Traits>&
 		ostr << "\033[" << (30 + s.m_fore) << ';' << (s.m_bold ? "1" : "22") << ';' << (40 + s.m_back) << 'm'
 			 << s.m_s
 			 << "\033[0m";
-		
+
 		return os << ostr.str();
 	}
 	else
 		return os << s.m_s;
 }
 
-template<typename CharT>
-inline auto coloured(const CharT* s, StringColour fore = scWHITE, StringColour back = scRED, bool bold = true)
+template <typename CharT>
+inline auto coloured(const CharT *s, StringColour fore = scWHITE, StringColour back = scRED, bool bold = true)
 {
-	return ColouredString<const CharT*, CharT>(s, fore, back, bold);
+	return ColouredString<const CharT *, CharT>(s, fore, back, bold);
 }
 
-template<typename CharT, typename Traits, typename Alloc>
-inline auto coloured(const std::basic_string<CharT, Traits, Alloc>& s, StringColour fore = scWHITE, StringColour back = scRED, bool bold = true)
+template <typename CharT, typename Traits, typename Alloc>
+inline auto coloured(const std::basic_string<CharT, Traits, Alloc> &s, StringColour fore = scWHITE, StringColour back = scRED, bool bold = true)
 {
 	return ColouredString<const std::basic_string<CharT, Traits, Alloc>, CharT>(s, fore, back, bold);
 }
 
-template<typename CharT, typename Traits, typename Alloc>
-inline auto coloured(std::basic_string<CharT, Traits, Alloc>& s, StringColour fore = scWHITE, StringColour back = scRED, bool bold = true)
+template <typename CharT, typename Traits, typename Alloc>
+inline auto coloured(std::basic_string<CharT, Traits, Alloc> &s, StringColour fore = scWHITE, StringColour back = scRED, bool bold = true)
 {
 	return ColouredString<std::basic_string<CharT, Traits, Alloc>, CharT>(s, fore, back, bold);
 }
@@ -175,21 +214,26 @@ inline auto coloured(std::basic_string<CharT, Traits, Alloc>& s, StringColour fo
 class Progress
 {
   public:
-				Progress(int64_t inMax, const std::string& inAction);
-	virtual		~Progress();
-	
-	void		consumed(int64_t inConsumed);	// consumed is relative
-	void		progress(int64_t inProgress);	// progress is absolute
+	Progress(int64_t inMax, const std::string &inAction);
+	virtual ~Progress();
 
-	void		message(const std::string& inMessage);
+	void consumed(int64_t inConsumed); // consumed is relative
+	void progress(int64_t inProgress); // progress is absolute
+
+	void message(const std::string &inMessage);
 
   private:
-				Progress(const Progress&);
-	Progress&	operator=(const Progress&);
+	Progress(const Progress &) = delete;
+	Progress &operator=(const Progress &) = delete;
 
-	struct ProgressImpl*	mImpl;
+	struct ProgressImpl *mImpl;
 };
 
-}
+// --------------------------------------------------------------------
+// Resources
 
+std::unique_ptr<std::istream> loadResource(std::filesystem::path name);
+void addFileResource(const std::string &name, std::filesystem::path dataFile);
+void addDataDirectory(std::filesystem::path dataDir);
 
+} // namespace cif

include/cif++/CifValidator.hpp

@@ -28,7 +28,10 @@
 
 #include "cif++/Cif++.hpp"
 
-#include <regex>
+// duh.. https://gcc.gnu.org/bugzilla/show_bug.cgi?id=86164
+// #include <regex>
+#include <boost/regex.hpp>
+
 #include <set>
 
 namespace cif
@@ -61,7 +64,8 @@ struct ValidateType
 {
 	std::string				mName;
 	DDL_PrimitiveType		mPrimitiveType;
-	std::regex				mRx;
+	// std::regex				mRx;
+	boost::regex			mRx;
 
 	bool operator<(const ValidateType& rhs) const
 	{

include/cif++/Compound.hpp

@@ -26,10 +26,13 @@
 
 #pragma once
 
+/// \file This file contains the definition for the class Compound, encapsulating
+/// the information found for compounds in the CCD.
+
+#include <map>
 #include <set>
 #include <tuple>
 #include <vector>
-#include <map>
 
 #include "cif++/AtomType.hpp"
 #include "cif++/Cif++.hpp"
@@ -38,305 +41,155 @@ namespace mmcif
 {
 
 // --------------------------------------------------------------------
-// The chemical composition of the structure in an mmCIF file is 
-// defined in the class composition. A compositon consists of
-// entities. Each Entity can be either a polymer, a non-polymer
-// a macrolide or a water molecule.
-// Entities themselves are made up of compounds. And compounds
-// contain CompoundAtom records for each atom.
 
 class Compound;
-class Link;
 struct CompoundAtom;
+class CompoundFactoryImpl;
 
-enum BondType { singleBond, doubleBond, tripleBond, delocalizedBond };
+/// \brief The bond type as defined in the CCD, possible values taken from the mmcif_pdbx_v50 file
+enum class BondType
+{
+	sing, // 'single bond'
+	doub, // 'double bond'
+	trip, // 'triple bond'
+	quad, // 'quadruple bond'
+	arom, // 'aromatic bond'
+	poly, // 'polymeric bond'
+	delo, // 'delocalized double bond'
+	pi,   // 'pi bond'
+};
 
-// --------------------------------------------------------------------
-// struct containing information about an atom in a chemical compound
-// This information comes from the CCP4 monomer library. 
+std::string to_string(BondType bondType);
+BondType from_string(const std::string& bondType);
+
+/// --------------------------------------------------------------------
+/// \brief struct containing information about an atom in a chemical compound.
+/// This is a subset of the available information. Contact the author if you need more fields.
 
 struct CompoundAtom
 {
-	std::string		id;
-	AtomType		typeSymbol;
-	std::string		typeEnergy;
-	float			partialCharge;
+	std::string id;
+	AtomType typeSymbol;
+	int charge = 0;
+	bool aromatic = false;
+	bool leavingAtom = false;
+	bool stereoConfig = false;
+	float x, y, z;
 };
 
-// --------------------------------------------------------------------
-// struct containing information about the bonds
-// This information comes from the CCP4 monomer library. 
+/// --------------------------------------------------------------------
+/// \brief struct containing information about the bonds
 
 struct CompoundBond
 {
-	std::string		atomID[2];
-	BondType		type;
-	float			distance;
-	float			esd;
+	std::string atomID[2];
+	BondType type;
+	bool aromatic = false, stereoConfig = false;
 };
 
-// --------------------------------------------------------------------
-// struct containing information about the bond-angles
-// This information comes from the CCP4 monomer library. 
-
-struct CompoundAngle
-{
-	std::string		atomID[3];
-	float			angle;
-	float			esd;
-};
-
-// --------------------------------------------------------------------
-// struct containing information about the bond-angles
-// This information comes from the CCP4 monomer library. 
-
-struct CompoundTorsion
-{
-	std::string		atomID[4];
-	float			angle;
-	float			esd;
-	int				period;
-};
-
-// --------------------------------------------------------------------
-// struct containing information about the bond-angles
-// This information comes from the CCP4 monomer library. 
-
-struct CompoundPlane
-{
-	std::string					id;
-	std::vector<std::string>	atomID;
-	float						esd;
-};
-
-// --------------------------------------------------------------------
-// struct containing information about a chiral centre
-// This information comes from the CCP4 monomer library. 
-
-enum ChiralVolumeSign { negativ, positiv, both };
-
-struct CompoundChiralCentre
-{
-	std::string			id;
-	std::string			atomIDCentre;
-	std::string			atomID[3];
-	ChiralVolumeSign	volumeSign;
-};
-
-// --------------------------------------------------------------------
-// a class that contains information about a chemical compound.
-// This information is derived from the ccp4 monomer library by default.
-// To create compounds, you'd best use the factory method.
+/// --------------------------------------------------------------------
+/// \brief a class that contains information about a chemical compound.
+/// 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
+/// pass it a valid CCD formatted file.
 
 class Compound
 {
   public:
 
-	Compound(const std::string& file, const std::string& id, const std::string& name,
-		const std::string& group);
-
-	// factory method, create a Compound based on the three letter code
-	// (for amino acids) or the one-letter code (for bases) or the
-	// code as it is known in the CCP4 monomer library.
-
-	static const Compound* create(const std::string& id);
-
-	// this second factory method can create a Compound even if it is not
-	// recorded in the library. It will take the values from the CCP4 lib
-	// unless the value passed to this function is not empty.
-	static const Compound* create(const std::string& id, const std::string& name,
-		const std::string& type, const std::string& formula);
-	
-	// add an additional path to the monomer library.
-	static void addMonomerLibraryPath(const std::string& dir);
-
 	// accessors
-	std::string id() const							{ return mID; }
-	std::string	name() const						{ return mName; }
-	std::string	type() const;
-	std::string group() const						{ return mGroup; }
-	std::vector<CompoundAtom> atoms() const			{ return mAtoms; }
-	std::vector<CompoundBond> bonds() const			{ return mBonds; }
-	std::vector<CompoundAngle> angles() const		{ return mAngles; }
-	std::vector<CompoundChiralCentre> chiralCentres() const
-													{ return mChiralCentres; }
-	std::vector<CompoundPlane> planes() const		{ return mPlanes; }
-	std::vector<CompoundTorsion> torsions() const	{ return mTorsions; }
-	
-	CompoundAtom getAtomByID(const std::string& atomID) const;
-	
-	bool atomsBonded(const std::string& atomId_1, const std::string& atomId_2) const;
-	float atomBondValue(const std::string& atomId_1, const std::string& atomId_2) const;
-	float bondAngle(const std::string& atomId_1, const std::string& atomId_2, const std::string& atomId_3) const;
-	float chiralVolume(const std::string& centreID) const;
 
-	std::string formula() const;
-	float formulaWeight() const;
-	int charge() const;
-	bool isWater() const;
-	bool isSugar() const;
+	std::string id() const { return mID; }
+	std::string name() const { return mName; }
+	std::string type() const { return mType; }
+	std::string formula() const { return mFormula; }
+	float formulaWeight() const { return mFormulaWeight; }
+	int formalCharge() const { return mFormalCharge; }
 
-	std::vector<std::string>	isomers() const;
-	bool isIsomerOf(const Compound& c) const;
-	std::vector<std::tuple<std::string,std::string>> mapToIsomer(const Compound& c) const;
+	const std::vector<CompoundAtom> &atoms() const { return mAtoms; }
+	const std::vector<CompoundBond> &bonds() const { return mBonds; }
+
+	CompoundAtom getAtomByID(const std::string &atomID) const;
+
+	bool atomsBonded(const std::string &atomId_1, const std::string &atomId_2) const;
+	// float atomBondValue(const std::string &atomId_1, const std::string &atomId_2) const;
+	// float bondAngle(const std::string &atomId_1, const std::string &atomId_2, const std::string &atomId_3) const;
+	// float chiralVolume(const std::string &centreID) const;
+
+	bool isWater() const
+	{
+		return mID == "HOH" or mID == "H2O" or mID == "WAT";
+	}
 
   private:
 
-	~Compound();
+	friend class CompoundFactoryImpl;
+	friend class CCDCompoundFactoryImpl;
+	friend class CCP4CompoundFactoryImpl;
 
-	cif::File					mCF;
+	Compound(cif::Datablock &db);
+	Compound(cif::Datablock &db, const std::string &id, const std::string &name, const std::string &type);
 
-	std::string					mID;
-	std::string					mName;
-	std::string					mGroup;
-	std::vector<CompoundAtom>	mAtoms;
-	std::vector<CompoundBond>	mBonds;
-	std::vector<CompoundAngle>	mAngles;
-	std::vector<CompoundTorsion>mTorsions;
-	std::vector<CompoundChiralCentre>
-								mChiralCentres;
-	std::vector<CompoundPlane>	mPlanes;
-};
-
-// --------------------------------------------------------------------
-// struct containing information about the bonds
-// This information comes from the CCP4 monomer library. 
-
-struct LinkAtom
-{
-	int					compID;
-	std::string			atomID;
-	
-	bool operator==(const LinkAtom& rhs) const { return compID == rhs.compID and atomID == rhs.atomID; }
-};
-
-struct LinkBond
-{
-	LinkAtom			atom[2];
-	BondType			type;
-	float				distance;
-	float				esd;
-};
-
-// --------------------------------------------------------------------
-// struct containing information about the bond-angles
-// This information comes from the CCP4 monomer library. 
-
-struct LinkAngle
-{
-	LinkAtom			atom[3];
-	float				angle;
-	float				esd;
-};
-
-// --------------------------------------------------------------------
-// struct containing information about the bond-torsions
-// This information comes from the CCP4 monomer library. 
-
-struct LinkTorsion
-{
-	LinkAtom			atom[4];
-	float				angle;
-	float				esd;
-	int					period;
-};
-
-// --------------------------------------------------------------------
-// struct containing information about the bond-angles
-// This information comes from the CCP4 monomer library. 
-
-struct LinkPlane
-{
-	std::string					id;
-	std::vector<LinkAtom>		atoms;
-	float						esd;
-};
-
-// --------------------------------------------------------------------
-// struct containing information about a chiral centre
-// This information comes from the CCP4 monomer library. 
-
-struct LinkChiralCentre
-{
-	std::string			id;
-	LinkAtom			atomCentre;
-	LinkAtom			atom[3];
-	ChiralVolumeSign	volumeSign;
-};
-
-// --------------------------------------------------------------------
-// a class that contains information about a chemical link between compounds.
-// This information is derived from the ccp4 monomer library by default.
-
-class Link
-{
-  public:
-
-	Link(cif::Datablock& db);
-
-	// Factory method.
-	static const Link& create(const std::string& id);
-
-	// accessors
-	std::string id() const								{ return mID; }
-	std::vector<LinkBond> bonds() const					{ return mBonds; }
-	std::vector<LinkAngle> angles() const				{ return mAngles; }
-	std::vector<LinkChiralCentre> chiralCentres() const	{ return mChiralCentres; }
-	std::vector<LinkPlane> planes() const				{ return mPlanes; }
-	std::vector<LinkTorsion> torsions() const			{ return mTorsions; }
-	
-	float atomBondValue(const LinkAtom& atomId_1, const LinkAtom& atomId_2) const;
-	float bondAngle(const LinkAtom& atomId_1, const LinkAtom& atomId_2, const LinkAtom& atomId_3) const;
-	float chiralVolume(const std::string& id) const;
-	
-  private:
-
-	~Link();
-
-	std::string						mID;
-	std::vector<LinkBond>			mBonds;
-	std::vector<LinkAngle>			mAngles;
-	std::vector<LinkTorsion>		mTorsions;
-	std::vector<LinkChiralCentre>	mChiralCentres;
-	std::vector<LinkPlane>			mPlanes;
+	std::string mID;
+	std::string mName;
+	std::string mType;
+	std::string mFormula;
+	float mFormulaWeight = 0;
+	int mFormalCharge = 0;
+	std::vector<CompoundAtom> mAtoms;
+	std::vector<CompoundBond> mBonds;
 };
 
 // --------------------------------------------------------------------
 // Factory class for Compound and Link objects
 
-extern const std::map<std::string,char> kAAMap, kBaseMap;
+CIFPP_EXPORT extern const std::map<std::string, char> kAAMap, kBaseMap;
 
 class CompoundFactory
 {
   public:
-	
-	static CompoundFactory& instance();
 
-	void pushDictionary(const std::string& inDictFile);
+	/// \brief Initialise a singleton instance.
+	///
+	/// If you have a multithreaded application and want to have different
+	/// compounds in each thread (e.g. a web service processing user requests
+	/// with different sets of compounds) you can set the \a useThreadLocalInstanceOnly
+	/// flag to true.
+
+	static void init(bool useThreadLocalInstanceOnly);
+	static CompoundFactory &instance();
+	static void clear();
+
+	void setDefaultDictionary(const std::filesystem::path &inDictFile);
+	void pushDictionary(const std::filesystem::path &inDictFile);
 	void popDictionary();
 
-	bool isKnownPeptide(const std::string& res_name) const;
-	bool isKnownBase(const std::string& res_name) const;
+	bool isKnownPeptide(const std::string &res_name) const;
+	bool isKnownBase(const std::string &res_name) const;
 
-	std::string unalias(const std::string& res_name) const;
+	/// \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* get(std::string id);
-	const Compound* create(std::string id);
-	
-	const Link* getLink(std::string id);
-	const Link* createLink(std::string id);
+	~CompoundFactory();
 
   private:
-
 	CompoundFactory();
-	~CompoundFactory();
-	
-	CompoundFactory(const CompoundFactory&) = delete;
-	CompoundFactory& operator=(const CompoundFactory&) = delete;
-	
-	static CompoundFactory* sInstance;
 
-	class CompoundFactoryImpl* mImpl;
+	CompoundFactory(const CompoundFactory &) = delete;
+	CompoundFactory &operator=(const CompoundFactory &) = delete;
+
+	static std::unique_ptr<CompoundFactory> sInstance;
+	static thread_local std::unique_ptr<CompoundFactory> tlInstance;
+	static bool sUseThreadLocalInstance;
+
+	std::shared_ptr<CompoundFactoryImpl> mImpl;
 };
 
-}
+} // namespace mmcif

include/cif++/Matrix.hpp

@@ -0,0 +1,391 @@
+/*-
+ * SPDX-License-Identifier: BSD-2-Clause
+ * 
+ * Copyright Maarten L. Hekkelman, Radboud University 2008-2011.
+ * Copyright (c) 2021 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.
+ */
+
+// --------------------------------------------------------------------
+// uBlas compatible matrix types
+
+#pragma once
+
+#include <iostream>
+#include <vector>
+
+// 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 T>
+class MatrixBase
+{
+  public:
+	using value_type = T;
+
+	virtual ~MatrixBase() {}
+
+	virtual uint32_t dim_m() const = 0;
+	virtual uint32_t dim_n() const = 0;
+
+	virtual value_type &operator()(uint32_t i, uint32_t j) { throw std::runtime_error("unimplemented method"); }
+	virtual value_type operator()(uint32_t i, uint32_t j) const = 0;
+
+	MatrixBase &operator*=(const value_type &rhs);
+
+	MatrixBase &operator-=(const value_type &rhs);
+};
+
+template <typename T>
+MatrixBase<T> &MatrixBase<T>::operator*=(const T &rhs)
+{
+	for (uint32_t i = 0; i < dim_m(); ++i)
+	{
+		for (uint32_t j = 0; j < dim_n(); ++j)
+		{
+			operator()(i, j) *= rhs;
+		}
+	}
+
+	return *this;
+}
+
+template <typename T>
+MatrixBase<T> &MatrixBase<T>::operator-=(const T &rhs)
+{
+	for (uint32_t i = 0; i < dim_m(); ++i)
+	{
+		for (uint32_t j = 0; j < dim_n(); ++j)
+		{
+			operator()(i, j) -= rhs;
+		}
+	}
+
+	return *this;
+}
+
+template <typename T>
+std::ostream &operator<<(std::ostream &lhs, const MatrixBase<T> &rhs)
+{
+	lhs << '[' << rhs.dim_m() << ',' << rhs.dim_n() << ']' << '(';
+	for (uint32_t i = 0; i < rhs.dim_m(); ++i)
+	{
+		lhs << '(';
+		for (uint32_t j = 0; j < rhs.dim_n(); ++j)
+		{
+			if (j > 0)
+				lhs << ',';
+			lhs << rhs(i, j);
+		}
+		lhs << ')';
+	}
+	lhs << ')';
+
+	return lhs;
+}
+
+template <typename T>
+class Matrix : public MatrixBase<T>
+{
+  public:
+	using value_type = T;
+
+	template <typename T2>
+	Matrix(const MatrixBase<T2> &m)
+		: m_m(m.dim_m())
+		, m_n(m.dim_n())
+	{
+		m_data = new value_type[m_m * m_n];
+		for (uint32_t i = 0; i < m_m; ++i)
+		{
+			for (uint32_t j = 0; j < m_n; ++j)
+				operator()(i, j) = m(i, j);
+		}
+	}
+
+	Matrix()
+		: m_data(nullptr)
+		, m_m(0)
+		, m_n(0)
+	{
+	}
+
+	Matrix(const Matrix &m)
+		: m_m(m.m_m)
+		, m_n(m.m_n)
+	{
+		m_data = new value_type[m_m * m_n];
+		std::copy(m.m_data, m.m_data + (m_m * m_n), m_data);
+	}
+
+	Matrix &operator=(const Matrix &m)
+	{
+		value_type *t = new value_type[m.m_m * m.m_n];
+		std::copy(m.m_data, m.m_data + (m.m_m * m.m_n), t);
+
+		delete[] m_data;
+		m_data = t;
+		m_m = m.m_m;
+		m_n = m.m_n;
+
+		return *this;
+	}
+
+	Matrix(uint32_t m, uint32_t n, T v = T())
+		: m_m(m)
+		, m_n(n)
+	{
+		m_data = new value_type[m_m * m_n];
+		std::fill(m_data, m_data + (m_m * m_n), v);
+	}
+
+	virtual ~Matrix()
+	{
+		delete[] m_data;
+	}
+
+	virtual uint32_t dim_m() const { return m_m; }
+	virtual uint32_t dim_n() const { return m_n; }
+
+	virtual value_type operator()(uint32_t i, uint32_t j) const
+	{
+		assert(i < m_m);
+		assert(j < m_n);
+		return m_data[i * m_n + j];
+	}
+
+	virtual value_type &operator()(uint32_t i, uint32_t j)
+	{
+		assert(i < m_m);
+		assert(j < m_n);
+		return m_data[i * m_n + j];
+	}
+
+	template <typename Func>
+	void each(Func f)
+	{
+		for (uint32_t i = 0; i < m_m * m_n; ++i)
+			f(m_data[i]);
+	}
+
+	template <typename U>
+	Matrix &operator/=(U v)
+	{
+		for (uint32_t i = 0; i < m_m * m_n; ++i)
+			m_data[i] /= v;
+
+		return *this;
+	}
+
+  private:
+	value_type *m_data;
+	uint32_t m_m, m_n;
+};
+
+// --------------------------------------------------------------------
+
+template <typename T>
+class SymmetricMatrix : public MatrixBase<T>
+{
+  public:
+	typedef typename MatrixBase<T>::value_type value_type;
+
+	SymmetricMatrix(uint32_t n, T v = T())
+		: m_owner(true)
+		, m_n(n)
+	{
+		uint32_t N = (m_n * (m_n + 1)) / 2;
+		m_data = new value_type[N];
+		std::fill(m_data, m_data + N, v);
+	}
+
+	SymmetricMatrix(const T *data, uint32_t n)
+		: m_owner(false)
+		, m_data(const_cast<T *>(data))
+		, m_n(n)
+	{
+	}
+
+	virtual ~SymmetricMatrix()
+	{
+		if (m_owner)
+			delete[] m_data;
+	}
+
+	virtual uint32_t dim_m() const { return m_n; }
+	virtual uint32_t dim_n() const { return m_n; }
+
+	T operator()(uint32_t i, uint32_t j) const;
+	virtual T &operator()(uint32_t i, uint32_t j);
+
+	// erase two rows, add one at the end (for neighbour joining)
+	void erase_2(uint32_t i, uint32_t j);
+
+	template <typename Func>
+	void each(Func f)
+	{
+		uint32_t N = (m_n * (m_n + 1)) / 2;
+
+		for (uint32_t i = 0; i < N; ++i)
+			f(m_data[i]);
+	}
+
+	template <typename U>
+	SymmetricMatrix &operator/=(U v)
+	{
+		uint32_t N = (m_n * (m_n + 1)) / 2;
+
+		for (uint32_t i = 0; i < N; ++i)
+			m_data[i] /= v;
+
+		return *this;
+	}
+
+  private:
+	bool m_owner;
+	value_type *m_data;
+	uint32_t m_n;
+};
+
+template <typename T>
+inline T SymmetricMatrix<T>::operator()(uint32_t i, uint32_t j) const
+{
+	return i < j
+	           ? m_data[(j * (j + 1)) / 2 + i]
+	           : m_data[(i * (i + 1)) / 2 + j];
+}
+
+template <typename T>
+inline T &SymmetricMatrix<T>::operator()(uint32_t i, uint32_t j)
+{
+	if (i > j)
+		std::swap(i, j);
+	assert(j < m_n);
+	return m_data[(j * (j + 1)) / 2 + i];
+}
+
+template <typename T>
+void SymmetricMatrix<T>::erase_2(uint32_t di, uint32_t dj)
+{
+	uint32_t s = 0, d = 0;
+	for (uint32_t i = 0; i < m_n; ++i)
+	{
+		for (uint32_t j = 0; j < i; ++j)
+		{
+			if (i != di and j != dj and i != dj and j != di)
+			{
+				if (s != d)
+					m_data[d] = m_data[s];
+				++d;
+			}
+
+			++s;
+		}
+	}
+
+	--m_n;
+}
+
+template <typename T>
+class IdentityMatrix : public MatrixBase<T>
+{
+  public:
+	typedef typename MatrixBase<T>::value_type value_type;
+
+	IdentityMatrix(uint32_t n)
+		: m_n(n)
+	{
+	}
+
+	virtual uint32_t dim_m() const { return m_n; }
+	virtual uint32_t dim_n() const { return m_n; }
+
+	virtual value_type operator()(uint32_t i, uint32_t j) const
+	{
+		value_type result = 0;
+		if (i == j)
+			result = 1;
+		return result;
+	}
+
+  private:
+	uint32_t m_n;
+};
+
+// --------------------------------------------------------------------
+// matrix functions
+
+template <typename T>
+Matrix<T> operator*(const MatrixBase<T> &lhs, const MatrixBase<T> &rhs)
+{
+	Matrix<T> result(std::min(lhs.dim_m(), rhs.dim_m()), std::min(lhs.dim_n(), rhs.dim_n()));
+
+	for (uint32_t i = 0; i < result.dim_m(); ++i)
+	{
+		for (uint32_t j = 0; j < result.dim_n(); ++j)
+		{
+			for (uint32_t li = 0, rj = 0; li < lhs.dim_m() and rj < rhs.dim_n(); ++li, ++rj)
+				result(i, j) += lhs(li, j) * rhs(i, rj);
+		}
+	}
+
+	return result;
+}
+
+template <typename T>
+Matrix<T> operator*(const MatrixBase<T> &lhs, T rhs)
+{
+	Matrix<T> result(lhs);
+	result *= rhs;
+
+	return result;
+}
+
+template <typename T>
+Matrix<T> operator-(const MatrixBase<T> &lhs, const MatrixBase<T> &rhs)
+{
+	Matrix<T> result(std::min(lhs.dim_m(), rhs.dim_m()), std::min(lhs.dim_n(), rhs.dim_n()));
+
+	for (uint32_t i = 0; i < result.dim_m(); ++i)
+	{
+		for (uint32_t j = 0; j < result.dim_n(); ++j)
+		{
+			result(i, j) = lhs(i, j) - rhs(i, j);
+		}
+	}
+
+	return result;
+}
+
+template <typename T>
+Matrix<T> operator-(const MatrixBase<T> &lhs, T rhs)
+{
+	Matrix<T> result(lhs.dim_m(), lhs.dim_n());
+	result -= rhs;
+	return result;
+}
+
+// template <typename T>
+// symmetric_matrix<T> hammingDistance(const MatrixBase<T> &lhs, T rhs);
+
+// template <typename T>
+// std::vector<T> sum(const MatrixBase<T> &m);

include/cif++/PDB2Cif.hpp

@@ -32,22 +32,23 @@
 
 struct PDBRecord
 {
-	PDBRecord*	mNext;
-	uint32_t		mLineNr;
-	char		mName[11];
-	size_t		mVlen;
-	char		mValue[0];
+	PDBRecord *mNext;
+	uint32_t mLineNr;
+	char mName[11];
+	size_t mVlen;
+	char mValue[1];
 
-	PDBRecord(uint32_t lineNr, const std::string& name, const std::string& value);
+	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 delete(void* p);
 
-	bool is(const char* name) const;
-	
+	void *operator new(size_t);
+	void *operator new(size_t size, size_t vLen);
+
+	void operator delete(void *p);
+	void operator delete(void *p, 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());
 	int vI(int columnFirst, int columnLast);
@@ -56,4 +57,4 @@ struct PDBRecord
 
 // --------------------------------------------------------------------
 
-void ReadPDBFile(std::istream& pdbFile, cif::File& cifFile);
+void ReadPDBFile(std::istream &pdbFile, cif::File &cifFile);

include/cif++/Point.hpp

@@ -32,17 +32,15 @@
 #include <clipper/core/coords.h>
 #endif
 
-#include "cif++/Config.hpp"
-
 #include <boost/math/quaternion.hpp>
 
 namespace mmcif
 {
 
-typedef boost::math::quaternion<float>	quaternion;
+typedef boost::math::quaternion<float>	Quaternion;
 
-const long double
-	kPI = 3.141592653589793238462643383279502884L;
+const double
+	kPI = 3.141592653589793238462643383279502884;
 
 // --------------------------------------------------------------------
 
@@ -342,6 +340,16 @@ double CosinusAngle(const PointF<F>& p1, const PointF<F>& p2, const PointF<F>& p
 	return result;
 }
 
+template<typename F>
+auto DistancePointToLine(const PointF<F> &l1, const PointF<F> &l2, const PointF<F> &p)
+{
+	auto line       = l2 - l1;
+    auto p_to_l1    = p - l1;
+    auto p_to_l2    = p - l2;
+    auto cross      = CrossProduct(p_to_l1, p_to_l2);
+    return cross.length() / line.length();
+}
+
 // --------------------------------------------------------------------
 // For e.g. simulated annealing, returns a new point that is moved in
 // a random direction with a distance randomly chosen from a normal
@@ -353,12 +361,12 @@ PointF<F> Nudge(PointF<F> p, F offset);
 // --------------------------------------------------------------------
 // We use quaternions to do rotations in 3d space
 
-quaternion Normalize(quaternion q);
+Quaternion Normalize(Quaternion q);
 
-//std::tuple<double,Point> QuaternionToAngleAxis(quaternion q);
+std::tuple<double,Point> QuaternionToAngleAxis(Quaternion q);
 Point Centroid(std::vector<Point>& Points);
 Point CenterPoints(std::vector<Point>& Points);
-quaternion AlignPoints(const std::vector<Point>& a, const std::vector<Point>& b);
+Quaternion AlignPoints(const std::vector<Point>& a, const std::vector<Point>& b);
 double RMSd(const std::vector<Point>& a, const std::vector<Point>& b);
 
 // --------------------------------------------------------------------

include/cif++/Secondary.hpp

@@ -130,7 +130,7 @@ class DSSP
 	DSSP_Statistics GetStatistics() const;
 
 	class iterator;
-	using res_iter = typename std::vector<Res>::iterator;
+	using res_iterator = typename std::vector<Res>::iterator;
 
 	class ResidueInfo
 	{
@@ -169,7 +169,7 @@ class DSSP
 		std::tuple<ResidueInfo,double> donor(int i) const;
 
 	  private:
-		ResidueInfo(Res* res);
+		ResidueInfo(Res* res) : mImpl(res) {}
 
 		Res* mImpl;
 	};
@@ -184,7 +184,7 @@ class DSSP
 		using reference = value_type&;
 
 		iterator(const iterator& i);
-		iterator(res_iter cur);
+		iterator(Res* res);
 		iterator& operator=(const iterator& i);
 
 		reference operator*()		{ return mCurrent; }

include/cif++/Structure.hpp

@@ -29,9 +29,9 @@
 #include <numeric>
 
 #include "cif++/AtomType.hpp"
-#include "cif++/Point.hpp"
-#include "cif++/Compound.hpp"
 #include "cif++/Cif++.hpp"
+#include "cif++/Compound.hpp"
+#include "cif++/Point.hpp"
 
 /*
 	To modify a structure, you will have to use actions.
@@ -61,29 +61,36 @@ class File;
 class Atom
 {
   public:
-//	Atom(const structure& s, const std::string& id);
 	Atom();
-	Atom(struct AtomImpl* impl);
-	Atom(const Atom& rhs);
+	Atom(struct AtomImpl *impl);
+	Atom(const Atom &rhs);
+
+	Atom(cif::Datablock &db, cif::Row &row);
 
 	// a special constructor to create symmetry copies
-	Atom(const Atom& rhs, const Point& symmmetry_location, const std::string& symmetry_operation);
+	Atom(const Atom &rhs, const Point &symmmetry_location, const std::string &symmetry_operation);
 
 	~Atom();
 
-	explicit operator bool() const			{ return mImpl_ != nullptr;	}
+	explicit operator bool() const { return mImpl_ != nullptr; }
 
 	// return a copy of this atom, with data copied instead of referenced
 	Atom clone() const;
-	
-	Atom& operator=(const Atom& rhs);
 
-	const std::string& id() const;
+	Atom &operator=(const Atom &rhs);
+
+	const std::string &id() const;
 	AtomType type() const;
 
 	Point location() const;
 	void location(Point p);
-	
+
+	/// \brief Translate the position of this atom by \a t
+	void translate(Point t);
+
+	/// \brief Rotate the position of this atom by \a q
+	void rotate(Quaternion q);
+
 	// for direct access to underlying data, be careful!
 	const cif::Row getRow() const;
 	const cif::Row getRowAniso() const;
@@ -92,45 +99,46 @@ class Atom
 	bool isSymmetryCopy() const;
 	std::string symmetry() const;
 	// const clipper::RTop_orth& symop() const;
-	
-	const Compound& comp() const;
+
+	const Compound &comp() const;
 	bool isWater() const;
 	int charge() const;
 
 	float uIso() const;
 	bool getAnisoU(float anisou[6]) const;
 	float occupancy() const;
-	
-	template<typename T>
-	T property(const std::string& name) const;
-	
-	void property(const std::string& name, const std::string& value);
 
-	template<typename T, std::enable_if_t<std::is_arithmetic_v<T>, int> = 0>
-	void property(const std::string& name, const T& value)
+	template <typename T>
+	T property(const std::string &name) const;
+
+	void property(const std::string &name, const std::string &value);
+
+	template <typename T, std::enable_if_t<std::is_arithmetic_v<T>, int> = 0>
+	void property(const std::string &name, const T &value)
 	{
 		property(name, std::to_string(value));
 	}
-	
+
 	// specifications
 	std::string labelAtomID() const;
 	std::string labelCompID() const;
 	std::string labelAsymID() const;
+	std::string labelEntityID() const;
 	int labelSeqID() const;
 	std::string labelAltID() const;
 	bool isAlternate() const;
-	
+
 	std::string authAtomID() const;
 	std::string authCompID() const;
 	std::string authAsymID() const;
 	std::string authSeqID() const;
 	std::string pdbxAuthInsCode() const;
 	std::string pdbxAuthAltID() const;
-	
-	std::string labelID() const;// label_comp_id + '_' + label_asym_id + '_' + label_seq_id
-	std::string pdbID() const;	// auth_comp_id + '_' + auth_asym_id + '_' + auth_seq_id + pdbx_PDB_ins_code
-	
-	bool operator==(const Atom& rhs) const;
+
+	std::string labelID() const; // label_comp_id + '_' + label_asym_id + '_' + label_seq_id
+	std::string pdbID() const;   // auth_comp_id + '_' + auth_asym_id + '_' + auth_seq_id + pdbx_PDB_ins_code
+
+	bool operator==(const Atom &rhs) const;
 
 	// // get clipper format Atom
 	// clipper::Atom toClipper() const;
@@ -138,54 +146,51 @@ class Atom
 	// Radius calculation based on integrating the density until perc of electrons is found
 	void calculateRadius(float resHigh, float resLow, float perc);
 	float radius() const;
-	
+
 	// access data in compound for this atom
 
-	// the energy-type field
-	std::string energyType() const;
-	
 	// convenience routine
 	bool isBackBone() const
 	{
 		auto atomID = labelAtomID();
 		return atomID == "N" or atomID == "O" or atomID == "C" or atomID == "CA";
 	}
-	
-	void swap(Atom& b)
+
+	void swap(Atom &b)
 	{
 		std::swap(mImpl_, b.mImpl_);
 	}
 
-	int compare(const Atom& b) const;
+	int compare(const Atom &b) const;
 
-	bool operator<(const Atom& rhs) const
+	bool operator<(const Atom &rhs) const
 	{
 		return compare(rhs) < 0;
 	}
 
-	friend std::ostream& operator<<(std::ostream& os, const Atom& atom);
+	friend std::ostream &operator<<(std::ostream &os, const Atom &atom);
 
   private:
 	friend class Structure;
 	void setID(int id);
 
-	AtomImpl*			impl();
-	const AtomImpl*		impl() const;
+	AtomImpl *impl();
+	const AtomImpl *impl() const;
 
- 	struct AtomImpl*	mImpl_;
+	struct AtomImpl *mImpl_;
 };
 
-inline void swap(mmcif::Atom& a, mmcif::Atom& b)
+inline void swap(mmcif::Atom &a, mmcif::Atom &b)
 {
 	a.swap(b);
 }
 
-inline double Distance(const Atom& a, const Atom& b)
+inline double Distance(const Atom &a, const Atom &b)
 {
 	return Distance(a.location(), b.location());
 }
 
-inline double DistanceSquared(const Atom& a, const Atom& b)
+inline double DistanceSquared(const Atom &a, const Atom &b)
 {
 	return DistanceSquared(a.location(), b.location());
 }
@@ -198,58 +203,61 @@ class Residue
 {
   public:
 	// constructors should be private, but that's not possible for now (needed in emplace)
+
 	// constructor for waters
-	Residue(const Structure& structure, const std::string& compoundID,
-		const std::string& asymID, const std::string& authSeqID);
+	Residue(const Structure &structure, const std::string &compoundID,
+		const std::string &asymID, const std::string &authSeqID);
 
-	Residue(const Structure& structure, const std::string& compoundID,
-		const std::string& asymID, int seqID = 0);
+	// constructor for a residue without a sequence number
+	Residue(const Structure &structure, const std::string &compoundID,
+		const std::string &asymID);
 
-	Residue(const Residue& rhs) = delete;
-	Residue& operator=(const Residue& rhs) = delete;
+	// constructor for a residue with a sequence number
+	Residue(const Structure &structure, const std::string &compoundID,
+		const std::string &asymID, int seqID, const std::string &authSeqID);
 
-	Residue(Residue&& rhs);
-	Residue& operator=(Residue&& rhs);
+	Residue(const Residue &rhs) = delete;
+	Residue &operator=(const Residue &rhs) = delete;
+
+	Residue(Residue &&rhs);
+	Residue &operator=(Residue &&rhs);
 
 	virtual ~Residue();
-	
-	const Compound&		compound() const;
-	const AtomView&		atoms() const;
+
+	const Compound &compound() const;
+	const AtomView &atoms() const;
 
 	/// \brief Unique atoms returns only the atoms without alternates and the first of each alternate atom id.
-	AtomView			unique_atoms() const;
+	AtomView unique_atoms() const;
 
 	/// \brief The alt ID used for the unique atoms
-	std::string			unique_alt_id() const;
+	std::string unique_alt_id() const;
 
-	Atom				atomByID(const std::string& atomID) const;
+	Atom atomByID(const std::string &atomID) const;
+
+	const std::string &compoundID() const { return mCompoundID; }
+	const std::string &asymID() const { return mAsymID; }
+	int seqID() const { return mSeqID; }
+	std::string entityID() const;
+
+	std::string authAsymID() const;
+	std::string authSeqID() const;
+	std::string authInsCode() const;
 
-	const std::string&	compoundID() const	{ return mCompoundID; }
-	const std::string&	asymID() const		{ return mAsymID; }
-	int					seqID() const		{ return mSeqID; }
-	
-	std::string			authAsymID() const;
-	std::string			authSeqID() const;
-	std::string			authInsCode() const;
-	
 	// return a human readable PDB-like auth id (chain+seqnr+iCode)
-	std::string			authID() const;
+	std::string authID() const;
 
 	// similar for mmCIF space
-	std::string			labelID() const;
-	
+	std::string labelID() const;
+
 	// Is this residue a single entity?
 	bool isEntity() const;
-	
-	bool isWater() const					{ return mCompoundID == "HOH"; }
 
-	bool isSugar() const;
-	bool isPyranose() const;
-	bool isFuranose() const;
-	
-	const Structure& structure() const		{ return *mStructure; }
+	bool isWater() const { return mCompoundID == "HOH"; }
 
-	bool empty() const						{ return mStructure == nullptr; }
+	const Structure &structure() const { return *mStructure; }
+
+	bool empty() const { return mStructure == nullptr; }
 
 	bool hasAlternateAtoms() const;
 
@@ -260,42 +268,43 @@ class Residue
 	std::set<std::string> getAtomIDs() const;
 
 	/// \brief Return the list of atoms having ID \a atomID
-	AtomView getAtomsByID(const std::string& atomID) const;
+	AtomView getAtomsByID(const std::string &atomID) const;
 
 	// some routines for 3d work
-	std::tuple<Point,float> centerAndRadius() const;
+	std::tuple<Point, float> centerAndRadius() const;
 
-	friend std::ostream& operator<<(std::ostream& os, const Residue& res);
+	friend std::ostream &operator<<(std::ostream &os, const Residue &res);
 
   protected:
-
 	Residue() {}
 
 	friend class Polymer;
 
-	const Structure* mStructure = nullptr;
-	std::string	mCompoundID, mAsymID;
+	const Structure *mStructure = nullptr;
+	std::string mCompoundID, mAsymID;
 	int mSeqID = 0;
+
+	// Watch out, this is used only to label waters... The rest of the code relies on
+	// MapLabelToAuth to get this info. Perhaps we should rename this member field.
 	std::string mAuthSeqID;
 	AtomView mAtoms;
 };
 
 // --------------------------------------------------------------------
-// a monomer models a single Residue in a protein chain 
+// a monomer models a single Residue in a protein chain
 
 class Monomer : public Residue
 {
   public:
-//	Monomer();
-	Monomer(const Monomer& rhs) = delete;
-	Monomer& operator=(const Monomer& rhs) = delete;
-	
-	Monomer(Monomer&& rhs);
-	Monomer& operator=(Monomer&& rhs);
+	//	Monomer();
+	Monomer(const Monomer &rhs) = delete;
+	Monomer &operator=(const Monomer &rhs) = delete;
 
-//	Monomer(const Polymer& polymer, uint32_t index);
-	Monomer(const Polymer& polymer, uint32_t index, int seqID,
-		const std::string& compoundID);
+	Monomer(Monomer &&rhs);
+	Monomer &operator=(Monomer &&rhs);
+
+	Monomer(const Polymer &polymer, size_t index, int seqID, const std::string &authSeqID,
+		const std::string &compoundID);
 
 	bool is_first_in_chain() const;
 	bool is_last_in_chain() const;
@@ -305,7 +314,7 @@ class Monomer : public Residue
 	bool has_kappa() const;
 
 	// Assuming this is really an amino acid...
-	
+
 	float phi() const;
 	float psi() const;
 	float alpha() const;
@@ -313,10 +322,10 @@ class Monomer : public Residue
 	float tco() const;
 	float omega() const;
 
-    // torsion angles
-    size_t nrOfChis() const;
-    float chi(size_t i) const;
-	
+	// torsion angles
+	size_t nrOfChis() const;
+	float chi(size_t i) const;
+
 	bool isCis() const;
 
 	/// \brief Returns true if the four atoms C, CA, N and O are present
@@ -325,27 +334,27 @@ class Monomer : public Residue
 	/// \brief Returns true if any of the backbone atoms has an alternate
 	bool hasAlternateBackboneAtoms() const;
 
-	Atom CAlpha() const		{ return atomByID("CA"); }
-	Atom C() const			{ return atomByID("C"); }
-	Atom N() const			{ return atomByID("N"); }
-	Atom O() const			{ return atomByID("O"); }
-	Atom H() const			{ return atomByID("H"); }
+	Atom CAlpha() const { return atomByID("CA"); }
+	Atom C() const { return atomByID("C"); }
+	Atom N() const { return atomByID("N"); }
+	Atom O() const { return atomByID("O"); }
+	Atom H() const { return atomByID("H"); }
 
-	bool isBondedTo(const Monomer& rhs) const
+	bool isBondedTo(const Monomer &rhs) const
 	{
 		return this != &rhs and areBonded(*this, rhs);
 	}
 
-	static bool areBonded(const Monomer& a, const Monomer& b, float errorMargin = 0.5f);
-	static bool isCis(const Monomer& a, const Monomer& b);
-	static float omega(const Monomer& a, const Monomer& b);
+	static bool areBonded(const Monomer &a, const Monomer &b, float errorMargin = 0.5f);
+	static bool isCis(const Monomer &a, const Monomer &b);
+	static float omega(const Monomer &a, const Monomer &b);
+
+	// for LEU and VAL
+	float chiralVolume() const;
 
-    // for LEU and VAL
-    float chiralVolume() const;
-	
   private:
-	const Polymer*	mPolymer;
-	uint32_t		mIndex;
+	const Polymer *mPolymer;
+	size_t mIndex;
 };
 
 // --------------------------------------------------------------------
@@ -353,32 +362,31 @@ class Monomer : public Residue
 class Polymer : public std::vector<Monomer>
 {
   public:
-	Polymer(const Structure& s, const std::string& entityID, const std::string& asymID);
+	Polymer(const Structure &s, const std::string &entityID, const std::string &asymID);
 
-	Polymer(const Polymer&) = delete;
-	Polymer& operator=(const Polymer&) = delete;
-	
-//	Polymer(Polymer&& rhs) = delete;
-//	Polymer& operator=(Polymer&& rhs) = de;
+	Polymer(const Polymer &) = delete;
+	Polymer &operator=(const Polymer &) = delete;
 
-	Monomer& getBySeqID(int seqID);
-	const Monomer& getBySeqID(int seqID) const;
+	//	Polymer(Polymer&& rhs) = delete;
+	//	Polymer& operator=(Polymer&& rhs) = de;
+
+	Monomer &getBySeqID(int seqID);
+	const Monomer &getBySeqID(int seqID) const;
+
+	Structure *structure() const { return mStructure; }
+
+	std::string asymID() const { return mAsymID; }
+	std::string entityID() const { return mEntityID; }
 
-	Structure* structure() const	{ return mStructure; }
-	
-	std::string asymID() const		{ return mAsymID; }
-	std::string entityID() const	{ return mEntityID; }
-	
 	std::string chainID() const;
-	
-	int Distance(const Monomer& a, const Monomer& b) const;
+
+	int Distance(const Monomer &a, const Monomer &b) const;
 
   private:
-
-	Structure*					mStructure;
-	std::string					mEntityID;
-	std::string					mAsymID;
-	cif::RowSet					mPolySeq;
+	Structure *mStructure;
+	std::string mEntityID;
+	std::string mAsymID;
+	cif::RowSet mPolySeq;
 };
 
 // --------------------------------------------------------------------
@@ -389,32 +397,34 @@ class File : public std::enable_shared_from_this<File>
 {
   public:
 	File();
-	File(const std::string& path);
+	File(const std::filesystem::path &path);
+	File(const char *data, size_t length); // good luck trying to find out what it is...
 	~File();
 
-	File(const File&) = delete;
-	File& operator=(const File&) = delete;
+	File(const File &) = delete;
+	File &operator=(const File &) = delete;
 
-	void load(const std::string& path);
-	void save(const std::string& path);
-	
-	Structure* model(size_t nr = 1);
+	cif::Datablock& createDatablock(const std::string &name);
 
-	struct FileImpl& impl() const						{ return *mImpl; }
+	void load(const std::filesystem::path &path);
+	void save(const std::filesystem::path &path);
 
-	cif::Datablock& data();
-	cif::File& file();
+	Structure *model(size_t nr = 1);
+
+	struct FileImpl &impl() const { return *mImpl; }
+
+	cif::Datablock &data();
+	cif::File &file();
 
   private:
-
-	struct FileImpl*	mImpl;
+	struct FileImpl *mImpl;
 };
 
 // --------------------------------------------------------------------
 
 enum class StructureOpenOptions
 {
-	SkipHydrogen	= 1 << 0
+	SkipHydrogen = 1 << 0
 };
 
 inline bool operator&(StructureOpenOptions a, StructureOpenOptions b)
@@ -427,86 +437,108 @@ inline bool operator&(StructureOpenOptions a, StructureOpenOptions b)
 class Structure
 {
   public:
-	Structure(File& p, uint32_t modelNr = 1, StructureOpenOptions options = {});
-	Structure& operator=(const Structure&) = delete;
+	Structure(File &p, size_t modelNr = 1, StructureOpenOptions options = {});
+	Structure &operator=(const Structure &) = delete;
 	~Structure();
 
 	// Create a read-only clone of the current structure (for multithreaded calculations that move atoms)
-	Structure(const Structure&);
+	Structure(const Structure &);
 
-	File& getFile() const;
+	File &getFile() const;
 
-	const AtomView& atoms() const							{ return mAtoms; }
+	const AtomView &atoms() const { return mAtoms; }
 	AtomView waters() const;
-	
-	const std::list<Polymer>& polymers() const				{ return mPolymers; }
-	std::list<Polymer>& polymers()							{ return mPolymers; }
 
-	const std::vector<Residue>& nonPolymers() const			{ return mNonPolymers; }
-	const std::vector<Residue>& branchResidues() const		{ return mBranchResidues; }
+	const std::list<Polymer> &polymers() const { return mPolymers; }
+	std::list<Polymer> &polymers() { return mPolymers; }
+
+	const std::vector<Residue> &nonPolymers() const { return mNonPolymers; }
+	const std::vector<Residue> &branchResidues() const { return mBranchResidues; }
 
 	Atom getAtomByID(std::string id) const;
 	// Atom getAtomByLocation(Point pt, float maxDistance) const;
-	
-	Atom getAtomByLabel(const std::string& atomID, const std::string& asymID,
-		const std::string& compID, int seqID, const std::string& altID = "");
-	
-	const Residue& getResidue(const std::string& asymID, const std::string& compID, int seqID) const;
+
+	Atom getAtomByLabel(const std::string &atomID, const std::string &asymID,
+		const std::string &compID, int seqID, const std::string &altID = "");
+
+	/// \brief Get a residue, if \a seqID is zero, the non-polymers are searched
+	const Residue &getResidue(const std::string &asymID, const std::string &compID, int seqID = 0) const;
 
 	// map between auth and label locations
-	
-	std::tuple<std::string,int,std::string> MapAuthToLabel(const std::string& asymID,
-		const std::string& seqID, const std::string& compID, const std::string& insCode = "");
-	
-	std::tuple<std::string,std::string,std::string,std::string> MapLabelToAuth(
-		const std::string& asymID, int seqID, const std::string& compID);
+
+	std::tuple<std::string, int, std::string> MapAuthToLabel(const std::string &asymID,
+		const std::string &seqID, const std::string &compID, const std::string &insCode = "");
+
+	std::tuple<std::string, std::string, std::string, std::string> MapLabelToAuth(
+		const std::string &asymID, int seqID, const std::string &compID);
 
 	// returns chain, seqnr, icode
-	std::tuple<char,int,char> MapLabelToAuth(
-		const std::string& asymID, int seqID) const;
+	std::tuple<char, int, char> MapLabelToAuth(
+		const std::string &asymID, int seqID) const;
 
 	// returns chain,seqnr,comp,iCode
-	std::tuple<std::string,int,std::string,std::string> MapLabelToPDB(
-		const std::string& asymID, int seqID, const std::string& compID,
-		const std::string& authSeqID) const;
+	std::tuple<std::string, int, std::string, std::string> MapLabelToPDB(
+		const std::string &asymID, int seqID, const std::string &compID,
+		const std::string &authSeqID) const;
+
+	std::tuple<std::string, int, std::string> MapPDBToLabel(
+		const std::string &asymID, int seqID, const std::string &compID, const std::string &iCode) const;
 
-	std::tuple<std::string,int,std::string> MapPDBToLabel(
-		const std::string& asymID, int seqID, const std::string& compID, const std::string& iCode) const;
-	
 	// Actions
-	void removeAtom(Atom& a);
-	void swapAtoms(Atom& a1, Atom& a2);	// swap the labels for these atoms
-	void moveAtom(Atom& a, Point p);	// move atom to a new location
-	void changeResidue(const Residue& res, const std::string& newCompound,
-		const std::vector<std::tuple<std::string,std::string>>& remappedAtoms);
+	void removeAtom(Atom &a);
+	void swapAtoms(Atom &a1, Atom &a2); // swap the labels for these atoms
+	void moveAtom(Atom &a, Point p);    // move atom to a new location
+	void changeResidue(const Residue &res, const std::string &newCompound,
+		const std::vector<std::tuple<std::string, std::string>> &remappedAtoms);
 
-	/// To sort the atoms in order of model > asym-id > res-id > atom-id
+	/// \brief Create a new non-polymer entity, returns new ID
+	/// \param mon_id	The mon_id for the new nonpoly, must be an existing and known compound from CCD
+	/// \return			The ID of the created entity
+	std::string createNonPolyEntity(const std::string &mon_id);
+
+	/// \brief Create a new NonPolymer struct_asym with atoms constructed from \a atoms, returns asym_id.
+	/// This method assumes you are copying data from one cif file to another.
+	///
+	/// \param entity_id	The entity ID of the new nonpoly
+	/// \param atoms		The array of atom_site rows containing the data.
+	/// \return				The newly create asym ID
+	std::string createNonpoly(const std::string &entity_id, const std::vector<mmcif::Atom> &atoms);
+
+	/// \brief To sort the atoms in order of model > asym-id > res-id > atom-id
 	/// Will asssign new atom_id's to all atoms. Be carefull
 	void sortAtoms();
-	
-	const std::vector<Residue>& getNonPolymers() const					{ return mNonPolymers; }
-	const std::vector<Residue>& getBranchResidues() const				{ return mBranchResidues; }
-	
+
+	/// \brief Translate the coordinates of all atoms in the structure by \a t
+	void translate(Point t);
+
+	/// \brief Rotate the coordinates of all atoms in the structure by \a q
+	void rotate(Quaternion t);
+
+	const std::vector<Residue> &getNonPolymers() const { return mNonPolymers; }
+	const std::vector<Residue> &getBranchResidues() const { return mBranchResidues; }
+
+	void cleanupEmptyCategories();
+
   private:
 	friend Polymer;
 	friend Residue;
 	// friend residue_view;
 	// friend residue_iterator;
 
-	cif::Category& category(const char* name) const;
-	cif::Datablock& datablock() const;
+	cif::Category &category(const char *name) const;
+	cif::Datablock &datablock() const;
+
+	std::string insertCompound(const std::string &compoundID, bool isEntity);
 
-	void insertCompound(const std::string& compoundID, bool isEntity);
-	
 	void loadData();
 	void updateAtomIndex();
-	
-	File&					mFile;
-	uint32_t				mModelNr;
-	AtomView				mAtoms;
-	std::vector<size_t>		mAtomIndex;
-	std::list<Polymer>		mPolymers;
-	std::vector<Residue>	mNonPolymers, mBranchResidues;
+
+	File &mFile;
+	size_t mModelNr;
+	AtomView mAtoms;
+	std::vector<size_t> mAtomIndex;
+	std::list<Polymer> mPolymers;
+	std::vector<Residue> mNonPolymers, mBranchResidues;
 };
 
-}
+} // namespace mmcif

include/cif++/Symmetry.hpp

@@ -26,9 +26,12 @@
 
 #pragma once
 
+#include <string>
 #include <cstdint>
 #include <array>
 
+#include "CifUtils.hpp"
+
 namespace mmcif
 {
 
@@ -42,8 +45,8 @@ struct Spacegroup
 	int nr;
 };
 
-extern const Spacegroup kSpaceGroups[];
-extern const std::size_t kNrOfSpaceGroups;
+CIFPP_EXPORT extern const Spacegroup kSpaceGroups[];
+CIFPP_EXPORT extern const std::size_t kNrOfSpaceGroups;
 
 // --------------------------------------------------------------------
 
@@ -73,11 +76,32 @@ struct SymopData
 		return m_packed == rhs.m_packed;
 	}
 
+	std::array<int,15> data() const
+	{
+		return {
+			static_cast<int>(m_packed >> 34) bitand 0x03,
+			static_cast<int>(m_packed >> 32) bitand 0x03,
+			static_cast<int>(m_packed >> 30) bitand 0x03,
+			static_cast<int>(m_packed >> 28) bitand 0x03,
+			static_cast<int>(m_packed >> 26) bitand 0x03,
+			static_cast<int>(m_packed >> 24) bitand 0x03,
+			static_cast<int>(m_packed >> 22) bitand 0x03,
+			static_cast<int>(m_packed >> 20) bitand 0x03,
+			static_cast<int>(m_packed >> 18) bitand 0x03,
+			static_cast<int>(m_packed >> 15) bitand 0x07,
+			static_cast<int>(m_packed >> 12) bitand 0x07,
+			static_cast<int>(m_packed >>  9) bitand 0x07,
+			static_cast<int>(m_packed >>  6) bitand 0x07,
+			static_cast<int>(m_packed >>  3) bitand 0x07,
+			static_cast<int>(m_packed >>  0) bitand 0x07,
+		};
+	}
+
   private:
 
 	friend struct SymopDataBlock;
 
-	const uint64_t kPackMask = (~0UL >> (64-36));
+	const uint64_t kPackMask = (~0ULL >> (64-36));
 
 	SymopData(uint64_t v)
 		: m_packed(v bitand kPackMask) {}
@@ -104,8 +128,8 @@ struct SymopDataBlock
 
 static_assert(sizeof(SymopDataBlock) == sizeof(uint64_t), "Size of SymopData is wrong");
 
-extern const SymopDataBlock kSymopNrTable[];
-extern const std::size_t kSymopNrTableSize;
+CIFPP_EXPORT extern const SymopDataBlock kSymopNrTable[];
+CIFPP_EXPORT extern const std::size_t kSymopNrTableSize;
 
 // --------------------------------------------------------------------
 

include/cif++/TlsParser.hpp

@@ -47,7 +47,7 @@ struct TLSResidue;
 struct TLSSelection
 {
 	virtual ~TLSSelection() {}
-	virtual void CollectResidues(cif::Datablock& db, std::vector<TLSResidue>& residues, int indentLevel = 0) const = 0;
+	virtual void CollectResidues(cif::Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel = 0) const = 0;
 	std::vector<std::tuple<std::string,int,int>> GetRanges(cif::Datablock& db, bool pdbNamespace) const;
 };
 

libcifpp.pc.in

@@ -2,9 +2,11 @@ prefix=@prefix@
 exec_prefix=@exec_prefix@
 libdir=@libdir@
 includedir=@includedir@
+datalibdir=@datarootdir@/libcifpp
 
 Name: libcifpp
 Description: C++ library for the manipulation of mmCIF files.
 Version: @PACKAGE_VERSION@
-Libs: -L${libdir} -lcifpp
-Cflags: -I${includedir}
+
+Libs: -L${libdir} -lcifpp @PRIVATE_LIBS@
+Cflags: -I${includedir} @PRIVATE_INC_DIRS@

src/AtomType.cpp

@@ -35,131 +35,131 @@ namespace mmcif
 namespace data
 {
 
-const float kNA = std::nan("1");
+const float kNA = std::nanf("1");
 
 const AtomTypeInfo kKnownAtoms[] =
 {
-	{ Nn,	"Unknown",			"Nn",	0,		false, {	kNA,	kNA,	kNA,	kNA,	kNA,	kNA,	kNA } },  //	0	Nn	 Unknown        
-	{ H,	"Hydrogen",			"H",	1.008,	false, {	53,		25,		37,		32,		kNA,	kNA,	120 } },  //	1	H	 Hydro­gen         
-	{ He,	"Helium",			"He",	4.0026,	false, {	31,		kNA,	32,		46,		kNA,	kNA,	140 } },  //	2	He	 He­lium           
-	{ Li,	"Lithium",			"Li",	6.94,	true,  {	167,	145,	134,	133,	124,	kNA,	182 } },  //	3	Li	 Lith­ium          
-	{ Be,	"Beryllium",		"Be",	9.0122,	true,  {	112,	105,	90,		102,	90,		85,		kNA } },  //	4	Be	 Beryl­lium        
-	{ B,	"Boron",			"B",	10.81,	true,  {	87,		85,		82,		85,		78,		73,		kNA } },  //	5	B	 Boron              
-	{ C,	"Carbon",			"C",	12.011,	false, {	67,		70,		77,		75,		67,		60,		170 } },  //	6	C	 Carbon             
-	{ N,	"Nitrogen",			"N",	14.007,	false, {	56,		65,		75,		71,		60,		54,		155 } },  //	7	N	 Nitro­gen         
-	{ O,	"Oxygen",			"O",	15.999,	false, {	48,		60,		73,		63,		57,		53,		152 } },  //	8	O	 Oxy­gen           
-	{ F,	"Fluorine",			"F",	18.998,	false, {	42,		50,		71,		64,		59,		53,		147 } },  //	9	F	 Fluor­ine         
-	{ Ne,	"Neon",				"Ne",	20.180,	false, {	38,		kNA,	69,		67,		96,		kNA,	154 } },  //	10	Ne	 Neon               
-	{ Na,	"Sodium",			"Na",	22.990,	true,  {	190,	180,	154,	155,	160,	kNA,	227 } },  //	11	Na	 So­dium           
-	{ Mg,	"Magnesium",		"Mg",	24.305,	true,  {	145,	150,	130,	139,	132,	127,	173 } },  //	12	Mg	 Magne­sium        
-	{ Al,	"Aluminium",		"Al",	26.982,	true,  {	118,	125,	118,	126,	113,	111,	kNA } },  //	13	Al	 Alumin­ium        
-	{ Si,	"Silicon",			"Si",	28.085,	true,  {	111,	110,	111,	116,	107,	102,	210 } },  //	14	Si	 Sili­con          
-	{ P,	"Phosphorus",		"P",	30.974,	false, {	98,		100,	106,	111,	102,	94,		180 } },  //	15	P	 Phos­phorus       
-	{ S,	"Sulfur",			"S",	32.06,	false, {	88,		100,	102,	103,	94,		95,		180 } },  //	16	S	 Sulfur             
-	{ Cl,	"Chlorine",			"Cl",	35.45,	false, {	79,		100,	99,		99,		95,		93,		175 } },  //	17	Cl	 Chlor­ine         
-	{ Ar,	"Argon",			"Ar",	39.948,	false, {	71,		kNA,	97,		96,		107,	96,		188 } },  //	18	Ar	 Argon              
-	{ K,	"Potassium",		"K",	39.098,	true,  {	243,	220,	196,	196,	193,	kNA,	275 } },  //	19	K	 Potas­sium        
-	{ Ca,	"Calcium",			"Ca",	40.078,	true,  {	194,	180,	174,	171,	147,	133,	kNA } },  //	20	Ca	 Cal­cium          
-	{ Sc,	"Scandium",			"Sc",	44.956,	true,  {	184,	160,	144,	148,	116,	114,	kNA } },  //	21	Sc	 Scan­dium         
-	{ Ti,	"Titanium",			"Ti",	47.867,	true,  {	176,	140,	136,	136,	117,	108,	kNA } },  //	22	Ti	 Tita­nium         
-	{ V,	"Vanadium",			"V",	50.942,	true,  {	171,	135,	125,	134,	112,	106,	kNA } },  //	23	V	 Vana­dium         
-	{ Cr,	"Chromium",			"Cr",	51.996,	true,  {	166,	140,	127,	122,	111,	103,	kNA } },  //	24	Cr	 Chrom­ium         
-	{ Mn,	"Manganese",		"Mn",	54.938,	true,  {	161,	140,	139,	119,	105,	103,	kNA } },  //	25	Mn	 Manga­nese        
-	{ Fe,	"Iron",				"Fe",	55.845,	true,  {	156,	140,	125,	116,	109,	102,	kNA } },  //	26	Fe	 Iron               
-	{ Co,	"Cobalt",			"Co",	58.933,	true,  {	152,	135,	126,	111,	103,	96,		kNA } },  //	27	Co	 Cobalt             
-	{ Ni,	"Nickel",			"Ni",	58.693,	true,  {	149,	135,	121,	110,	101,	101,	163 } },  //	28	Ni	 Nickel             
-	{ Cu,	"Copper",			"Cu",	63.546,	true,  {	145,	135,	138,	112,	115,	120,	140 } },  //	29	Cu	 Copper             
-	{ Zn,	"Zinc",				"Zn",	65.38,	true,  {	142,	135,	131,	118,	120,	kNA,	139 } },  //	30	Zn	 Zinc               
-	{ Ga,	"Gallium",			"Ga",	69.723,	true,  {	136,	130,	126,	124,	117,	121,	187 } },  //	31	Ga	 Gallium            
-	{ Ge,	"Germanium",		"Ge",	72.630,	true,  {	125,	125,	122,	121,	111,	114,	kNA } },  //	32	Ge	 Germa­nium        
-	{ As,	"Arsenic",			"As",	74.922,	true,  {	114,	115,	119,	121,	114,	106,	185 } },  //	33	As	 Arsenic            
-	{ Se,	"Selenium",			"Se",	78.971,	false, {	103,	115,	116,	116,	107,	107,	190 } },  //	34	Se	 Sele­nium         
-	{ Br,	"Bromine",			"Br",	79.904,	false, {	94,		115,	114,	114,	109,	110,	185 } },  //	35	Br	 Bromine            
-	{ Kr,	"Krypton",			"Kr",	83.798,	false, {	88,		kNA,	110,	117,	121,	108,	202 } },  //	36	Kr	 Kryp­ton          
-	{ Rb,	"Rubidium",			"Rb",	85.468,	true,  {	265,	235,	211,	210,	202,	kNA,	kNA } },  //	37	Rb	 Rubid­ium         
-	{ Sr,	"Strontium",		"Sr",	87.62,	true,  {	219,	200,	192,	185,	157,	139,	kNA } },  //	38	Sr	 Stront­ium        
-	{ Y,	"Yttrium",			"Y",	88.906,	true,  {	212,	180,	162,	163,	130,	124,	kNA } },  //	39	Y	 Yttrium            
-	{ Zr,	"Zirconium",		"Zr",	91.224,	true,  {	206,	155,	148,	154,	127,	121,	kNA } },  //	40	Zr	 Zirco­nium        
-	{ Nb,	"Niobium",			"Nb",	92.906,	true,  {	198,	145,	137,	147,	125,	116,	kNA } },  //	41	Nb	 Nio­bium          
-	{ Mo,	"Molybdenum",		"Mo",	95.95,	true,  {	190,	145,	145,	138,	121,	113,	kNA } },  //	42	Mo	 Molyb­denum       
-	{ Tc,	"Technetium",		"Tc",	98,		true,  {	183,	135,	156,	128,	120,	110,	kNA } },  //	43	Tc	 Tech­netium       
-	{ Ru,	"Ruthenium",		"Ru",	101.07,	true,  {	178,	130,	126,	125,	114,	103,	kNA } },  //	44	Ru	 Ruthe­nium        
-	{ Rh,	"Rhodium",			"Rh",	102.91,	true,  {	173,	135,	135,	125,	110,	106,	kNA } },  //	45	Rh	 Rho­dium          
-	{ Pd,	"Palladium",		"Pd",	106.42,	true,  {	169,	140,	131,	120,	117,	112,	163 } },  //	46	Pd	 Pallad­ium        
-	{ Ag,	"Silver",			"Ag",	107.87,	true,  {	165,	160,	153,	128,	139,	137,	172 } },  //	47	Ag	 Silver             
-	{ Cd,	"Cadmium",			"Cd",	112.41,	true,  {	161,	155,	148,	136,	144,	kNA,	158 } },  //	48	Cd	 Cad­mium          
-	{ In,	"Indium",			"In",	114.82,	true,  {	156,	155,	144,	142,	136,	146,	193 } },  //	49	In	 Indium             
-	{ Sn,	"Tin",				"Sn",	118.71,	true,  {	145,	145,	141,	140,	130,	132,	217 } },  //	50	Sn	 Tin                
-	{ Sb,	"Antimony",			"Sb",	121.76,	false, {	133,	145,	138,	140,	133,	127,	kNA } },  //	51	Sb	 Anti­mony         
-	{ Te,	"Tellurium",		"Te",	127.60,	false, {	123,	140,	135,	136,	128,	121,	206 } },  //	52	Te	 Tellurium          
-	{ I,	"Iodine",			"I",	126.90,	false, {	115,	140,	133,	133,	129,	125,	198 } },  //	53	I	 Iodine             
-	{ Xe,	"Xenon",			"Xe",	131.29,	false, {	108,	kNA,	130,	131,	135,	122,	216 } },  //	54	Xe	 Xenon              
-	{ Cs,	"Caesium",			"Cs",	132.91,	true,  {	298,	260,	225,	232,	209,	kNA,	kNA } },  //	55	Cs	 Cae­sium          
-	{ Ba,	"Barium",			"Ba",	137.33,	true,  {	253,	215,	198,	196,	161,	149,	kNA } },  //	56	Ba	 Ba­rium           
-	{ La,	"Lanthanum",		"La",	138.91,	true,  {	kNA,	195,	169,	180,	139,	139,	kNA } },  //	57	La	 Lan­thanum        
-	{ Ce,	"Cerium",			"Ce",	140.12,	true,  {	kNA,	185,	kNA,	163,	137,	131,	kNA } },  //	58	Ce	 Cerium             
-	{ Pr,	"Praseodymium",		"Pr",	140.91,	true,  {	247,	185,	kNA,	176,	138,	128,	kNA } },  //	59	Pr	 Praseo­dymium     
-	{ Nd,	"Neodymium",		"Nd",	144.24,	true,  {	206,	185,	kNA,	174,	137,	kNA,	kNA } },  //	60	Nd	 Neo­dymium        
-	{ Pm,	"Promethium",		"Pm",	145,	true,  {	205,	185,	kNA,	173,	135,	kNA,	kNA } },  //	61	Pm	 Prome­thium       
-	{ Sm,	"Samarium",			"Sm",	150.36,	true,  {	238,	185,	kNA,	172,	134,	kNA,	kNA } },  //	62	Sm	 Sama­rium         
-	{ Eu,	"Europium",			"Eu",	151.96,	true,  {	231,	185,	kNA,	168,	134,	kNA,	kNA } },  //	63	Eu	 Europ­ium         
-	{ Gd,	"Gadolinium",		"Gd",	157.25,	true,  {	233,	180,	kNA,	169,	135,	132,	kNA } },  //	64	Gd	 Gadolin­ium       
-	{ Tb,	"Terbium",			"Tb",	158.93,	true,  {	225,	175,	kNA,	168,	135,	kNA,	kNA } },  //	65	Tb	 Ter­bium          
-	{ Dy,	"Dysprosium",		"Dy",	162.50,	true,  {	228,	175,	kNA,	167,	133,	kNA,	kNA } },  //	66	Dy	 Dyspro­sium       
-	{ Ho,	"Holmium",			"Ho",	164.93,	true,  {	226,	175,	kNA,	166,	133,	kNA,	kNA } },  //	67	Ho	 Hol­mium          
-	{ Er,	"Erbium",			"Er",	167.26,	true,  {	226,	175,	kNA,	165,	133,	kNA,	kNA } },  //	68	Er	 Erbium             
-	{ Tm,	"Thulium",			"Tm",	168.93,	true,  {	222,	175,	kNA,	164,	131,	kNA,	kNA } },  //	69	Tm	 Thulium            
-	{ Yb,	"Ytterbium",		"Yb",	173.05,	true,  {	222,	175,	kNA,	170,	129,	kNA,	kNA } },  //	70	Yb	 Ytter­bium        
-	{ Lu,	"Lutetium",			"Lu",	174.97,	true,  {	217,	175,	160,	162,	131,	131,	kNA } },  //	71	Lu	 Lute­tium         
-	{ Hf,	"Hafnium",			"Hf",	178.49,	true,  {	208,	155,	150,	152,	128,	122,	kNA } },  //	72	Hf	 Haf­nium          
-	{ Ta,	"Tantalum",			"Ta",	180.95,	true,  {	200,	145,	138,	146,	126,	119,	kNA } },  //	73	Ta	 Tanta­lum         
-	{ W,	"Tungsten",			"W",	183.84,	true,  {	193,	135,	146,	137,	120,	115,	kNA } },  //	74	W	 Tung­sten         
-	{ Re,	"Rhenium",			"Re",	186.21,	true,  {	188,	135,	159,	131,	119,	110,	kNA } },  //	75	Re	 Rhe­nium          
-	{ Os,	"Osmium",			"Os",	190.23,	true,  {	185,	130,	128,	129,	116,	109,	kNA } },  //	76	Os	 Os­mium           
-	{ Ir,	"Iridium",			"Ir",	192.22,	true,  {	180,	135,	137,	122,	115,	107,	kNA } },  //	77	Ir	 Iridium            
-	{ Pt,	"Platinum",			"Pt",	195.08,	true,  {	177,	135,	128,	123,	112,	110,	175 } },  //	78	Pt	 Plat­inum         
-	{ Au,	"Gold",				"Au",	196.97,	true,  {	174,	135,	144,	124,	121,	123,	166 } },  //	79	Au	 Gold               
-	{ Hg,	"Mercury",			"Hg",	200.59,	true,  {	171,	150,	149,	133,	142,	kNA,	155 } },  //	80	Hg	 Mer­cury          
-	{ Tl,	"Thallium",			"Tl",	204.38,	true,  {	156,	190,	148,	144,	142,	150,	196 } },  //	81	Tl	 Thallium           
-	{ Pb,	"Lead",				"Pb",	207.2,	true,  {	154,	180,	147,	144,	135,	137,	202 } },  //	82	Pb	 Lead               
-	{ Bi,	"Bismuth",			"Bi",	208.98,	true,  {	143,	160,	146,	151,	141,	135,	kNA } },  //	83	Bi	 Bis­muth          
-	{ Po,	"Polonium",			"Po",	209,	true,  {	135,	190,	kNA,	145,	135,	129,	kNA } },  //	84	Po	 Polo­nium         
-	{ At,	"Astatine",			"At",	210,	false, {	127,	kNA,	kNA,	147,	138,	138,	kNA } },  //	85	At	 Asta­tine         
-	{ Rn,	"Radon",			"Rn",	222,	false, {	120,	kNA,	145,	142,	145,	133,	kNA } },  //	86	Rn	 Radon              
-	{ Fr,	"Francium",			"Fr",	223,	true,  {	kNA,	kNA,	kNA,	223,	218,	kNA,	kNA } },  //	87	Fr	 Fran­cium         
-	{ Ra,	"Radium",			"Ra",	226,	true,  {	kNA,	215,	kNA,	201,	173,	159,	kNA } },  //	88	Ra	 Ra­dium           
-	{ Ac,	"Actinium",			"Ac",	227,	true,  {	kNA,	195,	kNA,	186,	153,	140,	kNA } },  //	89	Ac	 Actin­ium         
-	{ Th,	"Thorium",			"Th",	232.04,	true,  {	kNA,	180,	kNA,	175,	143,	136,	kNA } },  //	90	Th	 Thor­ium          
-	{ Pa,	"Protactinium",		"Pa",	231.04,	true,  {	kNA,	180,	kNA,	169,	138,	129,	kNA } },  //	91	Pa	 Protac­tinium     
-	{ U,	"Uranium",			"U",	238.03,	true,  {	kNA,	175,	kNA,	170,	134,	118,	186 } },  //	92	U	 Ura­nium          
-	{ Np,	"Neptunium",		"Np",	237,	true,  {	kNA,	175,	kNA,	171,	136,	116,	kNA } },  //	93	Np	 Neptu­nium        
-	{ Pu,	"Plutonium",		"Pu",	244,	true,  {	kNA,	175,	kNA,	172,	135,	kNA,	kNA } },  //	94	Pu	 Pluto­nium        
-	{ Am,	"Americium",		"Am",	243,	true,  {	kNA,	175,	kNA,	166,	135,	kNA,	kNA } },  //	95	Am	 Ameri­cium        
-	{ Cm,	"Curium",			"Cm",	247,	true,  {	kNA,	kNA,	kNA,	166,	136,	kNA,	kNA } },  //	96	Cm	 Curium             
-	{ Bk,	"Berkelium",		"Bk",	247,	true,  {	kNA,	kNA,	kNA,	168,	139,	kNA,	kNA } },  //	97	Bk	 Berkel­ium        
-	{ Cf,	"Californium",		"Cf",	251,	true,  {	kNA,	kNA,	kNA,	168,	140,	kNA,	kNA } },  //	98	Cf	 Califor­nium      
-	{ Es,	"Einsteinium",		"Es",	252,	true,  {	kNA,	kNA,	kNA,	165,	140,	kNA,	kNA } },  //	99	Es	 Einstei­nium      
-	{ Fm,	"Fermium",			"Fm",	257,	true,  {	kNA,	kNA,	kNA,	167,	kNA,	kNA,	kNA } },  //	100	Fm	 Fer­mium          
-	{ Md,	"Mendelevium",		"Md",	258,	true,  {	kNA,	kNA,	kNA,	173,	139,	kNA,	kNA } },  //	101	Md	 Mende­levium      
-	{ No,	"Nobelium",			"No",	259,	true,  {	kNA,	kNA,	kNA,	176,	kNA,	kNA,	kNA } },  //	102	No	 Nobel­ium         
-	{ Lr,	"Lawrencium",		"Lr",	266,	true,  {	kNA,	kNA,	kNA,	161,	141,	kNA,	kNA } },  //	103	Lr	 Lawren­cium       
-	{ Rf,	"Rutherfordium",	"Rf",	267,	true,  {	kNA,	kNA,	kNA,	157,	140,	131,	kNA } },  //	104	Rf	 Ruther­fordium    
-	{ Db,	"Dubnium",			"Db",	268,	true,  {	kNA,	kNA,	kNA,	149,	136,	126,	kNA } },  //	105	Db	 Dub­nium          
-	{ Sg,	"Seaborgium",		"Sg",	269,	true,  {	kNA,	kNA,	kNA,	143,	128,	121,	kNA } },  //	106	Sg	 Sea­borgium       
-	{ Bh,	"Bohrium",			"Bh",	270,	true,  {	kNA,	kNA,	kNA,	141,	128,	119,	kNA } },  //	107	Bh	 Bohr­ium          
-	{ Hs,	"Hassium",			"Hs",	277,	true,  {	kNA,	kNA,	kNA,	134,	125,	118,	kNA } },  //	108	Hs	 Has­sium          
-	{ Mt,	"Meitnerium",		"Mt",	278,	true,  {	kNA,	kNA,	kNA,	129,	125,	113,	kNA } },  //	109	Mt	 Meit­nerium       
-	{ Ds,	"Darmstadtium",		"Ds",	281,	true,  {	kNA,	kNA,	kNA,	128,	116,	112,	kNA } },  //	110	Ds	 Darm­stadtium     
-	{ Rg,	"Roentgenium",		"Rg",	282,	true,  {	kNA,	kNA,	kNA,	121,	116,	118,	kNA } },  //	111	Rg	 Roent­genium      
-	{ Cn,	"Copernicium",		"Cn",	285,	true,  {	kNA,	kNA,	kNA,	122,	137,	130,	kNA } },  //	112	Cn	 Coper­nicium      
-	{ Nh,	"Nihonium",			"Nh",	286,	true,  {	kNA,	kNA,	kNA,	136,	kNA,	kNA,	kNA } },  //	113	Nh	 Nihon­ium         
-	{ Fl,	"Flerovium",		"Fl",	289,	true,  {	kNA,	kNA,	kNA,	143,	kNA,	kNA,	kNA } },  //	114	Fl	 Flerov­ium        
-	{ Mc,	"Moscovium",		"Mc",	290,	true,  {	kNA,	kNA,	kNA,	162,	kNA,	kNA,	kNA } },  //	115	Mc	 Moscov­ium        
-	{ Lv,	"Livermorium",		"Lv",	293,	true,  {	kNA,	kNA,	kNA,	175,	kNA,	kNA,	kNA } },  //	116	Lv	 Liver­morium      
-	{ Ts,	"Tennessine",		"Ts",	294,	true,  {	kNA,	kNA,	kNA,	165,	kNA,	kNA,	kNA } },  //	117	Ts	 Tenness­ine       
-	{ Og,	"Oganesson",		"Og",	294,	true,  {	kNA,	kNA,	kNA,	157,	kNA,	kNA,	kNA } },  //	118	Og	 Oga­nesson        
+	{ Nn,	"Unknown",			"Nn",	0,			false, {	kNA,	kNA,	kNA,	kNA,	kNA,	kNA,	kNA } },  //	0	Nn	 Unknown        
+	{ H,	"Hydrogen",			"H",	1.008f,		false, {	53,		25,		37,		32,		kNA,	kNA,	120 } },  //	1	H	 Hydro­gen         
+	{ He,	"Helium",			"He",	4.0026f,	false, {	31,		kNA,	32,		46,		kNA,	kNA,	140 } },  //	2	He	 He­lium           
+	{ Li,	"Lithium",			"Li",	6.94f,		true,  {	167,	145,	134,	133,	124,	kNA,	182 } },  //	3	Li	 Lith­ium          
+	{ Be,	"Beryllium",		"Be",	9.0122f,	true,  {	112,	105,	90,		102,	90,		85,		kNA } },  //	4	Be	 Beryl­lium        
+	{ B,	"Boron",			"B",	10.81f,		true,  {	87,		85,		82,		85,		78,		73,		kNA } },  //	5	B	 Boron              
+	{ C,	"Carbon",			"C",	12.011f,	false, {	67,		70,		77,		75,		67,		60,		170 } },  //	6	C	 Carbon             
+	{ N,	"Nitrogen",			"N",	14.007f,	false, {	56,		65,		75,		71,		60,		54,		155 } },  //	7	N	 Nitro­gen         
+	{ O,	"Oxygen",			"O",	15.999f,	false, {	48,		60,		73,		63,		57,		53,		152 } },  //	8	O	 Oxy­gen           
+	{ F,	"Fluorine",			"F",	18.998f,	false, {	42,		50,		71,		64,		59,		53,		147 } },  //	9	F	 Fluor­ine         
+	{ Ne,	"Neon",				"Ne",	20.180f,	false, {	38,		kNA,	69,		67,		96,		kNA,	154 } },  //	10	Ne	 Neon               
+	{ Na,	"Sodium",			"Na",	22.990f,	true,  {	190,	180,	154,	155,	160,	kNA,	227 } },  //	11	Na	 So­dium           
+	{ Mg,	"Magnesium",		"Mg",	24.305f,	true,  {	145,	150,	130,	139,	132,	127,	173 } },  //	12	Mg	 Magne­sium        
+	{ Al,	"Aluminium",		"Al",	26.982f,	true,  {	118,	125,	118,	126,	113,	111,	kNA } },  //	13	Al	 Alumin­ium        
+	{ Si,	"Silicon",			"Si",	28.085f,	true,  {	111,	110,	111,	116,	107,	102,	210 } },  //	14	Si	 Sili­con          
+	{ P,	"Phosphorus",		"P",	30.974f,	false, {	98,		100,	106,	111,	102,	94,		180 } },  //	15	P	 Phos­phorus       
+	{ S,	"Sulfur",			"S",	32.06f,		false, {	88,		100,	102,	103,	94,		95,		180 } },  //	16	S	 Sulfur             
+	{ Cl,	"Chlorine",			"Cl",	35.45f,		false, {	79,		100,	99,		99,		95,		93,		175 } },  //	17	Cl	 Chlor­ine         
+	{ Ar,	"Argon",			"Ar",	39.948f,	false, {	71,		kNA,	97,		96,		107,	96,		188 } },  //	18	Ar	 Argon              
+	{ K,	"Potassium",		"K",	39.098f,	true,  {	243,	220,	196,	196,	193,	kNA,	275 } },  //	19	K	 Potas­sium        
+	{ Ca,	"Calcium",			"Ca",	40.078f,	true,  {	194,	180,	174,	171,	147,	133,	kNA } },  //	20	Ca	 Cal­cium          
+	{ Sc,	"Scandium",			"Sc",	44.956f,	true,  {	184,	160,	144,	148,	116,	114,	kNA } },  //	21	Sc	 Scan­dium         
+	{ Ti,	"Titanium",			"Ti",	47.867f,	true,  {	176,	140,	136,	136,	117,	108,	kNA } },  //	22	Ti	 Tita­nium         
+	{ V,	"Vanadium",			"V",	50.942f,	true,  {	171,	135,	125,	134,	112,	106,	kNA } },  //	23	V	 Vana­dium         
+	{ Cr,	"Chromium",			"Cr",	51.996f,	true,  {	166,	140,	127,	122,	111,	103,	kNA } },  //	24	Cr	 Chrom­ium         
+	{ Mn,	"Manganese",		"Mn",	54.938f,	true,  {	161,	140,	139,	119,	105,	103,	kNA } },  //	25	Mn	 Manga­nese        
+	{ Fe,	"Iron",				"Fe",	55.845f,	true,  {	156,	140,	125,	116,	109,	102,	kNA } },  //	26	Fe	 Iron               
+	{ Co,	"Cobalt",			"Co",	58.933f,	true,  {	152,	135,	126,	111,	103,	96,		kNA } },  //	27	Co	 Cobalt             
+	{ Ni,	"Nickel",			"Ni",	58.693f,	true,  {	149,	135,	121,	110,	101,	101,	163 } },  //	28	Ni	 Nickel             
+	{ Cu,	"Copper",			"Cu",	63.546f,	true,  {	145,	135,	138,	112,	115,	120,	140 } },  //	29	Cu	 Copper             
+	{ Zn,	"Zinc",				"Zn",	65.38f,		true,  {	142,	135,	131,	118,	120,	kNA,	139 } },  //	30	Zn	 Zinc               
+	{ Ga,	"Gallium",			"Ga",	69.723f,	true,  {	136,	130,	126,	124,	117,	121,	187 } },  //	31	Ga	 Gallium            
+	{ Ge,	"Germanium",		"Ge",	72.630f,	true,  {	125,	125,	122,	121,	111,	114,	kNA } },  //	32	Ge	 Germa­nium        
+	{ As,	"Arsenic",			"As",	74.922f,	true,  {	114,	115,	119,	121,	114,	106,	185 } },  //	33	As	 Arsenic            
+	{ Se,	"Selenium",			"Se",	78.971f,	false, {	103,	115,	116,	116,	107,	107,	190 } },  //	34	Se	 Sele­nium         
+	{ Br,	"Bromine",			"Br",	79.904f,	false, {	94,		115,	114,	114,	109,	110,	185 } },  //	35	Br	 Bromine            
+	{ Kr,	"Krypton",			"Kr",	83.798f,	false, {	88,		kNA,	110,	117,	121,	108,	202 } },  //	36	Kr	 Kryp­ton          
+	{ Rb,	"Rubidium",			"Rb",	85.468f,	true,  {	265,	235,	211,	210,	202,	kNA,	kNA } },  //	37	Rb	 Rubid­ium         
+	{ Sr,	"Strontium",		"Sr",	87.62f,		true,  {	219,	200,	192,	185,	157,	139,	kNA } },  //	38	Sr	 Stront­ium        
+	{ Y,	"Yttrium",			"Y",	88.906f,	true,  {	212,	180,	162,	163,	130,	124,	kNA } },  //	39	Y	 Yttrium            
+	{ Zr,	"Zirconium",		"Zr",	91.224f,	true,  {	206,	155,	148,	154,	127,	121,	kNA } },  //	40	Zr	 Zirco­nium        
+	{ Nb,	"Niobium",			"Nb",	92.906f,	true,  {	198,	145,	137,	147,	125,	116,	kNA } },  //	41	Nb	 Nio­bium          
+	{ Mo,	"Molybdenum",		"Mo",	95.95f,		true,  {	190,	145,	145,	138,	121,	113,	kNA } },  //	42	Mo	 Molyb­denum       
+	{ Tc,	"Technetium",		"Tc",	98,			true,  {	183,	135,	156,	128,	120,	110,	kNA } },  //	43	Tc	 Tech­netium       
+	{ Ru,	"Ruthenium",		"Ru",	101.07f,	true,  {	178,	130,	126,	125,	114,	103,	kNA } },  //	44	Ru	 Ruthe­nium        
+	{ Rh,	"Rhodium",			"Rh",	102.91f,	true,  {	173,	135,	135,	125,	110,	106,	kNA } },  //	45	Rh	 Rho­dium          
+	{ Pd,	"Palladium",		"Pd",	106.42f,	true,  {	169,	140,	131,	120,	117,	112,	163 } },  //	46	Pd	 Pallad­ium        
+	{ Ag,	"Silver",			"Ag",	107.87f,	true,  {	165,	160,	153,	128,	139,	137,	172 } },  //	47	Ag	 Silver             
+	{ Cd,	"Cadmium",			"Cd",	112.41f,	true,  {	161,	155,	148,	136,	144,	kNA,	158 } },  //	48	Cd	 Cad­mium          
+	{ In,	"Indium",			"In",	114.82f,	true,  {	156,	155,	144,	142,	136,	146,	193 } },  //	49	In	 Indium             
+	{ Sn,	"Tin",				"Sn",	118.71f,	true,  {	145,	145,	141,	140,	130,	132,	217 } },  //	50	Sn	 Tin                
+	{ Sb,	"Antimony",			"Sb",	121.76f,	false, {	133,	145,	138,	140,	133,	127,	kNA } },  //	51	Sb	 Anti­mony         
+	{ Te,	"Tellurium",		"Te",	127.60f,	false, {	123,	140,	135,	136,	128,	121,	206 } },  //	52	Te	 Tellurium          
+	{ I,	"Iodine",			"I",	126.90f,	false, {	115,	140,	133,	133,	129,	125,	198 } },  //	53	I	 Iodine             
+	{ Xe,	"Xenon",			"Xe",	131.29f,	false, {	108,	kNA,	130,	131,	135,	122,	216 } },  //	54	Xe	 Xenon              
+	{ Cs,	"Caesium",			"Cs",	132.91f,	true,  {	298,	260,	225,	232,	209,	kNA,	kNA } },  //	55	Cs	 Cae­sium          
+	{ Ba,	"Barium",			"Ba",	137.33f,	true,  {	253,	215,	198,	196,	161,	149,	kNA } },  //	56	Ba	 Ba­rium           
+	{ La,	"Lanthanum",		"La",	138.91f,	true,  {	kNA,	195,	169,	180,	139,	139,	kNA } },  //	57	La	 Lan­thanum        
+	{ Ce,	"Cerium",			"Ce",	140.12f,	true,  {	kNA,	185,	kNA,	163,	137,	131,	kNA } },  //	58	Ce	 Cerium             
+	{ Pr,	"Praseodymium",		"Pr",	140.91f,	true,  {	247,	185,	kNA,	176,	138,	128,	kNA } },  //	59	Pr	 Praseo­dymium     
+	{ Nd,	"Neodymium",		"Nd",	144.24f,	true,  {	206,	185,	kNA,	174,	137,	kNA,	kNA } },  //	60	Nd	 Neo­dymium        
+	{ Pm,	"Promethium",		"Pm",	145,		true,  {	205,	185,	kNA,	173,	135,	kNA,	kNA } },  //	61	Pm	 Prome­thium       
+	{ Sm,	"Samarium",			"Sm",	150.36f,	true,  {	238,	185,	kNA,	172,	134,	kNA,	kNA } },  //	62	Sm	 Sama­rium         
+	{ Eu,	"Europium",			"Eu",	151.96f,	true,  {	231,	185,	kNA,	168,	134,	kNA,	kNA } },  //	63	Eu	 Europ­ium         
+	{ Gd,	"Gadolinium",		"Gd",	157.25f,	true,  {	233,	180,	kNA,	169,	135,	132,	kNA } },  //	64	Gd	 Gadolin­ium       
+	{ Tb,	"Terbium",			"Tb",	158.93f,	true,  {	225,	175,	kNA,	168,	135,	kNA,	kNA } },  //	65	Tb	 Ter­bium          
+	{ Dy,	"Dysprosium",		"Dy",	162.50f,	true,  {	228,	175,	kNA,	167,	133,	kNA,	kNA } },  //	66	Dy	 Dyspro­sium       
+	{ Ho,	"Holmium",			"Ho",	164.93f,	true,  {	226,	175,	kNA,	166,	133,	kNA,	kNA } },  //	67	Ho	 Hol­mium          
+	{ Er,	"Erbium",			"Er",	167.26f,	true,  {	226,	175,	kNA,	165,	133,	kNA,	kNA } },  //	68	Er	 Erbium             
+	{ Tm,	"Thulium",			"Tm",	168.93f,	true,  {	222,	175,	kNA,	164,	131,	kNA,	kNA } },  //	69	Tm	 Thulium            
+	{ Yb,	"Ytterbium",		"Yb",	173.05f,	true,  {	222,	175,	kNA,	170,	129,	kNA,	kNA } },  //	70	Yb	 Ytter­bium        
+	{ Lu,	"Lutetium",			"Lu",	174.97f,	true,  {	217,	175,	160,	162,	131,	131,	kNA } },  //	71	Lu	 Lute­tium         
+	{ Hf,	"Hafnium",			"Hf",	178.49f,	true,  {	208,	155,	150,	152,	128,	122,	kNA } },  //	72	Hf	 Haf­nium          
+	{ Ta,	"Tantalum",			"Ta",	180.95f,	true,  {	200,	145,	138,	146,	126,	119,	kNA } },  //	73	Ta	 Tanta­lum         
+	{ W,	"Tungsten",			"W",	183.84f,	true,  {	193,	135,	146,	137,	120,	115,	kNA } },  //	74	W	 Tung­sten         
+	{ Re,	"Rhenium",			"Re",	186.21f,	true,  {	188,	135,	159,	131,	119,	110,	kNA } },  //	75	Re	 Rhe­nium          
+	{ Os,	"Osmium",			"Os",	190.23f,	true,  {	185,	130,	128,	129,	116,	109,	kNA } },  //	76	Os	 Os­mium           
+	{ Ir,	"Iridium",			"Ir",	192.22f,	true,  {	180,	135,	137,	122,	115,	107,	kNA } },  //	77	Ir	 Iridium            
+	{ Pt,	"Platinum",			"Pt",	195.08f,	true,  {	177,	135,	128,	123,	112,	110,	175 } },  //	78	Pt	 Plat­inum         
+	{ Au,	"Gold",				"Au",	196.97f,	true,  {	174,	135,	144,	124,	121,	123,	166 } },  //	79	Au	 Gold               
+	{ Hg,	"Mercury",			"Hg",	200.59f,	true,  {	171,	150,	149,	133,	142,	kNA,	155 } },  //	80	Hg	 Mer­cury          
+	{ Tl,	"Thallium",			"Tl",	204.38f,	true,  {	156,	190,	148,	144,	142,	150,	196 } },  //	81	Tl	 Thallium           
+	{ Pb,	"Lead",				"Pb",	207.2f,		true,  {	154,	180,	147,	144,	135,	137,	202 } },  //	82	Pb	 Lead               
+	{ Bi,	"Bismuth",			"Bi",	208.98f,	true,  {	143,	160,	146,	151,	141,	135,	kNA } },  //	83	Bi	 Bis­muth          
+	{ Po,	"Polonium",			"Po",	209,		true,  {	135,	190,	kNA,	145,	135,	129,	kNA } },  //	84	Po	 Polo­nium         
+	{ At,	"Astatine",			"At",	210,		false, {	127,	kNA,	kNA,	147,	138,	138,	kNA } },  //	85	At	 Asta­tine         
+	{ Rn,	"Radon",			"Rn",	222,		false, {	120,	kNA,	145,	142,	145,	133,	kNA } },  //	86	Rn	 Radon              
+	{ Fr,	"Francium",			"Fr",	223,		true,  {	kNA,	kNA,	kNA,	223,	218,	kNA,	kNA } },  //	87	Fr	 Fran­cium         
+	{ Ra,	"Radium",			"Ra",	226,		true,  {	kNA,	215,	kNA,	201,	173,	159,	kNA } },  //	88	Ra	 Ra­dium           
+	{ Ac,	"Actinium",			"Ac",	227,		true,  {	kNA,	195,	kNA,	186,	153,	140,	kNA } },  //	89	Ac	 Actin­ium         
+	{ Th,	"Thorium",			"Th",	232.04f,	true,  {	kNA,	180,	kNA,	175,	143,	136,	kNA } },  //	90	Th	 Thor­ium          
+	{ Pa,	"Protactinium",		"Pa",	231.04f,	true,  {	kNA,	180,	kNA,	169,	138,	129,	kNA } },  //	91	Pa	 Protac­tinium     
+	{ U,	"Uranium",			"U",	238.03f,	true,  {	kNA,	175,	kNA,	170,	134,	118,	186 } },  //	92	U	 Ura­nium          
+	{ Np,	"Neptunium",		"Np",	237,		true,  {	kNA,	175,	kNA,	171,	136,	116,	kNA } },  //	93	Np	 Neptu­nium        
+	{ Pu,	"Plutonium",		"Pu",	244,		true,  {	kNA,	175,	kNA,	172,	135,	kNA,	kNA } },  //	94	Pu	 Pluto­nium        
+	{ Am,	"Americium",		"Am",	243,		true,  {	kNA,	175,	kNA,	166,	135,	kNA,	kNA } },  //	95	Am	 Ameri­cium        
+	{ Cm,	"Curium",			"Cm",	247,		true,  {	kNA,	kNA,	kNA,	166,	136,	kNA,	kNA } },  //	96	Cm	 Curium             
+	{ Bk,	"Berkelium",		"Bk",	247,		true,  {	kNA,	kNA,	kNA,	168,	139,	kNA,	kNA } },  //	97	Bk	 Berkel­ium        
+	{ Cf,	"Californium",		"Cf",	251,		true,  {	kNA,	kNA,	kNA,	168,	140,	kNA,	kNA } },  //	98	Cf	 Califor­nium      
+	{ Es,	"Einsteinium",		"Es",	252,		true,  {	kNA,	kNA,	kNA,	165,	140,	kNA,	kNA } },  //	99	Es	 Einstei­nium      
+	{ Fm,	"Fermium",			"Fm",	257,		true,  {	kNA,	kNA,	kNA,	167,	kNA,	kNA,	kNA } },  //	100	Fm	 Fer­mium          
+	{ Md,	"Mendelevium",		"Md",	258,		true,  {	kNA,	kNA,	kNA,	173,	139,	kNA,	kNA } },  //	101	Md	 Mende­levium      
+	{ No,	"Nobelium",			"No",	259,		true,  {	kNA,	kNA,	kNA,	176,	kNA,	kNA,	kNA } },  //	102	No	 Nobel­ium         
+	{ Lr,	"Lawrencium",		"Lr",	266,		true,  {	kNA,	kNA,	kNA,	161,	141,	kNA,	kNA } },  //	103	Lr	 Lawren­cium       
+	{ Rf,	"Rutherfordium",	"Rf",	267,		true,  {	kNA,	kNA,	kNA,	157,	140,	131,	kNA } },  //	104	Rf	 Ruther­fordium    
+	{ Db,	"Dubnium",			"Db",	268,		true,  {	kNA,	kNA,	kNA,	149,	136,	126,	kNA } },  //	105	Db	 Dub­nium          
+	{ Sg,	"Seaborgium",		"Sg",	269,		true,  {	kNA,	kNA,	kNA,	143,	128,	121,	kNA } },  //	106	Sg	 Sea­borgium       
+	{ Bh,	"Bohrium",			"Bh",	270,		true,  {	kNA,	kNA,	kNA,	141,	128,	119,	kNA } },  //	107	Bh	 Bohr­ium          
+	{ Hs,	"Hassium",			"Hs",	277,		true,  {	kNA,	kNA,	kNA,	134,	125,	118,	kNA } },  //	108	Hs	 Has­sium          
+	{ Mt,	"Meitnerium",		"Mt",	278,		true,  {	kNA,	kNA,	kNA,	129,	125,	113,	kNA } },  //	109	Mt	 Meit­nerium       
+	{ Ds,	"Darmstadtium",		"Ds",	281,		true,  {	kNA,	kNA,	kNA,	128,	116,	112,	kNA } },  //	110	Ds	 Darm­stadtium     
+	{ Rg,	"Roentgenium",		"Rg",	282,		true,  {	kNA,	kNA,	kNA,	121,	116,	118,	kNA } },  //	111	Rg	 Roent­genium      
+	{ Cn,	"Copernicium",		"Cn",	285,		true,  {	kNA,	kNA,	kNA,	122,	137,	130,	kNA } },  //	112	Cn	 Coper­nicium      
+	{ Nh,	"Nihonium",			"Nh",	286,		true,  {	kNA,	kNA,	kNA,	136,	kNA,	kNA,	kNA } },  //	113	Nh	 Nihon­ium         
+	{ Fl,	"Flerovium",		"Fl",	289,		true,  {	kNA,	kNA,	kNA,	143,	kNA,	kNA,	kNA } },  //	114	Fl	 Flerov­ium        
+	{ Mc,	"Moscovium",		"Mc",	290,		true,  {	kNA,	kNA,	kNA,	162,	kNA,	kNA,	kNA } },  //	115	Mc	 Moscov­ium        
+	{ Lv,	"Livermorium",		"Lv",	293,		true,  {	kNA,	kNA,	kNA,	175,	kNA,	kNA,	kNA } },  //	116	Lv	 Liver­morium      
+	{ Ts,	"Tennessine",		"Ts",	294,		true,  {	kNA,	kNA,	kNA,	165,	kNA,	kNA,	kNA } },  //	117	Ts	 Tenness­ine       
+	{ Og,	"Oganesson",		"Og",	294,		true,  {	kNA,	kNA,	kNA,	157,	kNA,	kNA,	kNA } },  //	118	Og	 Oga­nesson        
 
-	{ D,	"Deuterium",		"D",	2.014,	false, {	53,		25,		37,		32,		kNA,	kNA,	120 } },  //	1	D	 Deuterium         
+	{ D,	"Deuterium",		"D",	2.014f,	false, {	53,		25,		37,		32,		kNA,	kNA,	120 } },  //	1	D	 Deuterium         
 };                                                                                                                                                    
 
 uint32_t kKnownAtomsCount = sizeof(kKnownAtoms) / sizeof(AtomTypeInfo);

src/BondMap.cpp

@@ -0,0 +1,627 @@
+/*-
+ * 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 <fstream>
+#include <algorithm>
+#include <mutex>
+
+#include "cif++/Cif++.hpp"
+#include "cif++/Compound.hpp"
+#include "cif++/CifUtils.hpp"
+#include "cif++/BondMap.hpp"
+
+namespace mmcif
+{
+
+namespace
+{
+
+union IDType
+{
+	IDType() : id_n(0){}
+	IDType(const IDType& rhs) : id_n(rhs.id_n) {}
+	IDType(const std::string& s)
+		: IDType()
+	{
+		assert(s.length() <= 4);
+		if (s.length() > 4)
+			throw BondMapException("Atom ID '" + s + "' is too long");
+		std::copy(s.begin(), s.end(), id_s);
+	}
+
+	IDType& operator=(const IDType& rhs)
+	{
+		id_n = rhs.id_n;
+		return *this;
+	}
+
+	IDType& operator=(const std::string& s)
+	{
+		id_n = 0;
+		assert(s.length() <= 4);
+		if (s.length() > 4)
+			throw BondMapException("Atom ID '" + s + "' is too long");
+		std::copy(s.begin(), s.end(), id_s);
+		return *this;
+	}
+
+	bool operator<(const IDType& rhs) const
+	{
+		return id_n < rhs.id_n;
+	}
+
+	bool operator<=(const IDType& rhs) const
+	{
+		return id_n <= rhs.id_n;
+	}
+
+	bool operator==(const IDType& rhs) const
+	{
+		return id_n == rhs.id_n;
+	}
+
+	bool operator!=(const IDType& rhs) const
+	{
+		return id_n != rhs.id_n;
+	}
+
+	char		id_s[4];
+	uint32_t	id_n;
+};
+
+static_assert(sizeof(IDType) == 4, "atom_id_type should be 4 bytes");	
+}
+
+// // --------------------------------------------------------------------
+
+// void createBondInfoFile(const fs::path& components, const fs::path& infofile)
+// {
+// 	std::ofstream outfile(infofile.string() + ".tmp", std::ios::binary);
+// 	if (not outfile.is_open())
+// 		throw BondMapException("Could not create bond info file " + infofile.string() + ".tmp");
+
+// 	cif::File infile(components);
+
+// 	std::set<atom_id_type> atomIDs;
+// 	std::vector<atom_id_type> compoundIDs;
+
+// 	for (auto& db: infile)
+// 	{
+// 		auto chem_comp_bond = db.get("chem_comp_bond");
+// 		if (not chem_comp_bond)
+// 		{
+// 			if (cif::VERBOSE > 1)
+// 				std::cerr << "Missing chem_comp_bond category in data block " << db.getName() << std::endl;
+// 			continue;
+// 		}
+
+// 		for (const auto& [atom_id_1, atom_id_2]: chem_comp_bond->rows<std::string,std::string>({"atom_id_1", "atom_id_2"}))
+// 		{
+// 			atomIDs.insert(atom_id_1);
+// 			atomIDs.insert(atom_id_2);
+// 		}
+
+// 		compoundIDs.push_back({ db.getName() });
+// 	}
+
+// 	if (cif::VERBOSE)
+// 		std::cout << "Number of unique atom names is " << atomIDs.size() << std::endl
+// 				  << "Number of unique residue names is " << compoundIDs.size() << std::endl;
+
+// 	CompoundBondInfoFileHeader header = {};
+// 	header.indexEntries = compoundIDs.size();
+// 	header.atomEntries = atomIDs.size();
+
+// 	outfile << header;
+	
+// 	for (auto atomID: atomIDs)
+// 		outfile << atomID;
+
+// 	auto dataOffset = outfile.tellp();
+
+// 	std::vector<CompoundBondInfo> entries;
+// 	entries.reserve(compoundIDs.size());
+
+// 	std::map<atom_id_type, uint16_t> atomIDMap;
+// 	for (auto& atomID: atomIDs)
+// 		atomIDMap[atomID] = atomIDMap.size();
+
+// 	for (auto& db: infile)
+// 	{
+// 		auto chem_comp_bond = db.get("chem_comp_bond");
+// 		if (not chem_comp_bond)
+// 			continue;
+
+// 		std::set<uint16_t> bondedAtoms;
+
+// 		for (const auto& [atom_id_1, atom_id_2]: chem_comp_bond->rows<std::string,std::string>({"atom_id_1", "atom_id_2"}))
+// 		{
+// 			bondedAtoms.insert(atomIDMap[atom_id_1]);
+// 			bondedAtoms.insert(atomIDMap[atom_id_2]);
+// 		}
+
+// 		std::map<uint16_t, int32_t> bondedAtomMap;
+// 		for (auto id: bondedAtoms)
+// 			bondedAtomMap[id] = static_cast<int32_t>(bondedAtomMap.size());
+		
+// 		CompoundBondInfo info = {
+// 			db.getName(),
+// 			static_cast<uint32_t>(bondedAtomMap.size()),
+// 			outfile.tellp() - dataOffset
+// 		};
+
+// 		entries.push_back(info);
+
+// 		// An now first write the array of atom ID's in this compound
+// 		for (uint16_t id: bondedAtoms)
+// 			write(outfile, id);
+
+// 		// And then the symmetric matrix with bonds
+// 		size_t N = bondedAtoms.size();
+// 		size_t M = (N * (N - 1)) / 2;
+
+// 		size_t K = M / 8;
+// 		if (M % 8)
+// 			K += 1;
+		
+// 		std::vector<uint8_t> m(K);
+
+// 		for (const auto& [atom_id_1, atom_id_2]: chem_comp_bond->rows<std::string,std::string>({"atom_id_1", "atom_id_2"}))
+// 		{
+// 			auto a = bondedAtomMap[atomIDMap[atom_id_1]];
+// 			auto b = bondedAtomMap[atomIDMap[atom_id_2]];
+
+// 			assert(a != b);
+// 			assert((int)b < (int)N);
+
+// 			if (a > b)
+// 				std::swap(a, b);
+			
+// 			size_t ix = ((b - 1) * b) / 2 + a;
+// 			assert(ix < M);
+
+// 			auto Bix = ix / 8;
+// 			auto bix = ix % 8;
+
+// 			m[Bix] |= 1 << bix;
+// 		}
+
+// 		outfile.write(reinterpret_cast<char*>(m.data()), m.size());
+// 	}
+
+// 	header.dataSize = outfile.tellp() - dataOffset;
+
+// 	std::sort(entries.begin(), entries.end(), [](CompoundBondInfo& a, CompoundBondInfo& b)
+// 	{
+// 		return a.id < b.id;
+// 	});
+
+// 	for (auto& info: entries)
+// 		outfile << info;
+
+// 	outfile.seekp(0);
+// 	outfile << header;
+
+// 	// compress
+// 	outfile.close();
+
+// 	std::ifstream in(infofile.string() + ".tmp", std::ios::binary);
+// 	std::ofstream out(infofile, std::ios::binary);
+
+// 	{
+// 		io::filtering_stream<io::output> os;
+// 		os.push(io::gzip_compressor());
+// 		os.push(out);
+// 		io::copy(in, os);
+// 	}
+
+// 	in.close();
+// 	out.close();
+
+// 	fs::remove(infofile.string() + ".tmp");
+// }
+
+// --------------------------------------------------------------------
+
+struct CompoundBondInfo
+{
+	IDType	mID;
+	std::set<std::tuple<uint32_t,uint32_t>> mBonded;
+
+	bool bonded(uint32_t a1, uint32_t a2) const
+	{
+		return mBonded.count({ a1, a2 }) > 0;
+	}
+
+};
+
+// --------------------------------------------------------------------
+
+class CompoundBondMap
+{
+  public:
+
+	static CompoundBondMap &instance()
+	{
+		static std::unique_ptr<CompoundBondMap> s_instance(new CompoundBondMap);
+		return *s_instance;
+	}
+
+	bool bonded(const std::string& compoundID, const std::string& atomID1, const std::string& atomID2);
+
+  private:
+
+	CompoundBondMap() {}
+
+	uint32_t getAtomID(const std::string& atomID)
+	{
+		IDType id(atomID);
+
+		uint32_t result;
+
+		auto i = mAtomIDIndex.find(id);
+		if (i == mAtomIDIndex.end())
+		{
+			result = uint32_t(mAtomIDIndex.size());
+			mAtomIDIndex[id] = result;
+		}
+		else
+			result = i->second;
+		
+		return result;
+	}
+
+	std::map<IDType,uint32_t> mAtomIDIndex;
+	std::vector<CompoundBondInfo> mCompounds;
+	std::mutex mMutex;
+};
+
+bool CompoundBondMap::bonded(const std::string &compoundID, const std::string& atomID1, const std::string& atomID2)
+{
+	std::lock_guard lock(mMutex);
+
+	using namespace std::literals;
+
+	IDType id(compoundID);
+	uint32_t a1 = getAtomID(atomID1);
+	uint32_t a2 = getAtomID(atomID2);
+	if (a1 > a2)
+		std::swap(a1, a2);
+	
+	for (auto &bi: mCompounds)
+	{
+		if (bi.mID != id)
+			continue;
+		
+		return bi.bonded(a1, a2);
+	}
+
+	bool result = false;
+
+	// not found in our cache, calculate
+	CompoundBondInfo bondInfo{ id };
+
+	auto compound = mmcif::CompoundFactory::instance().create(compoundID);
+	if (not compound)
+		std::cerr << "Missing compound bond info for " << compoundID << std::endl;
+	else
+	{
+		for (auto &atom: compound->bonds())
+		{
+			uint32_t ca1 = getAtomID(atom.atomID[0]);
+			uint32_t ca2 = getAtomID(atom.atomID[1]);
+			if (ca1 > ca2)
+				std::swap(ca1, ca2);
+			
+			bondInfo.mBonded.insert({ca1, ca2});
+			result = result or (a1 == ca1 and a2 == ca2);
+		}
+	}
+
+	mCompounds.push_back(bondInfo);
+
+	return result;
+}
+
+// --------------------------------------------------------------------
+
+BondMap::BondMap(const Structure& p)
+{
+	auto& compoundBondInfo = CompoundBondMap::instance();
+
+	auto atoms = p.atoms();
+	dim = uint32_t(atoms.size());
+
+//	bond = std::vector<bool>(dim * (dim - 1), false);
+
+	for (auto& atom: atoms)
+		index[atom.id()] = uint32_t(index.size());
+	
+	auto bindAtoms = [this](const std::string& a, const std::string& b)
+	{
+		uint32_t ixa = index[a];
+		uint32_t ixb = index[b];
+		
+		bond.insert(key(ixa, ixb));
+	};
+
+	auto linkAtoms = [this,&bindAtoms](const std::string& a, const std::string& b)
+	{
+		bindAtoms(a, b);
+
+		link[a].insert(b);
+		link[b].insert(a);
+	};
+
+	cif::Datablock& db = p.getFile().data();
+
+	// collect all compounds first
+	std::set<std::string> compounds;
+	for (auto c: db["chem_comp"])
+		compounds.insert(c["id"].as<std::string>());
+	
+	// make sure we also have all residues in the polyseq
+	for (auto m: db["entity_poly_seq"])
+	{
+		std::string c = m["mon_id"].as<std::string>();
+		if (compounds.count(c))
+			continue;
+		
+		if (cif::VERBOSE > 1)
+			std::cerr << "Warning: mon_id " << c << " is missing in the chem_comp category" << std::endl;
+		compounds.insert(c);
+	}
+
+	cif::Progress progress(compounds.size(), "Creating bond map");
+
+	// some helper indices to speed things up a bit
+	std::map<std::tuple<std::string,int,std::string>,std::string> atomMapByAsymSeqAndAtom;
+	for (auto& a: p.atoms())
+	{
+		auto key = make_tuple(a.labelAsymID(), a.labelSeqID(), a.labelAtomID());
+		atomMapByAsymSeqAndAtom[key] = a.id();
+	}
+	
+	// first link all residues in a polyseq
+	
+	std::string lastAsymID;
+	int lastSeqID = 0;
+	for (auto r: db["pdbx_poly_seq_scheme"])
+	{
+		std::string asymID;
+		int seqID;
+
+		cif::tie(asymID, seqID) = r.get("asym_id", "seq_id");
+
+		if (asymID != lastAsymID)		// first in a new sequece
+		{
+			lastAsymID = asymID;
+			lastSeqID = seqID;
+			continue;
+		}
+		
+		auto c = atomMapByAsymSeqAndAtom[make_tuple(asymID, lastSeqID, "C")];
+		auto n = atomMapByAsymSeqAndAtom[make_tuple(asymID, seqID, "N")];
+
+		if (not (c.empty() or n.empty()))
+			bindAtoms(c, n);
+		
+		lastSeqID = seqID;
+	}
+
+	for (auto l: db["struct_conn"])
+	{
+		std::string asym1, asym2, atomId1, atomId2;
+		int seqId1 = 0, seqId2 = 0;
+		cif::tie(asym1, asym2, atomId1, atomId2, seqId1, seqId2) =
+			l.get("ptnr1_label_asym_id", "ptnr2_label_asym_id",
+				  "ptnr1_label_atom_id", "ptnr2_label_atom_id",
+				  "ptnr1_label_seq_id", "ptnr2_label_seq_id");
+
+		std::string a = atomMapByAsymSeqAndAtom[make_tuple(asym1, seqId1, atomId1)];
+		std::string b = atomMapByAsymSeqAndAtom[make_tuple(asym2, seqId2, atomId2)];
+			
+		if (not (a.empty() or b.empty()))
+			linkAtoms(a, b);
+	}
+
+	// then link all atoms in the compounds
+	
+	for (auto c: compounds)
+	{
+		if (c == "HOH" or c == "H2O" or c == "WAT")
+		{
+			if (cif::VERBOSE)
+				std::cerr << "skipping water in bond map calculation" << std::endl;
+			continue;
+		}
+
+		auto bonded = [c, &compoundBondInfo](const Atom& a, const Atom& b)
+		{
+			auto label_a = a.labelAtomID();
+			auto label_b = b.labelAtomID();
+
+			return compoundBondInfo.bonded(c, label_a, label_b);
+		};
+
+		// loop over poly_seq_scheme
+		for (auto r: db["pdbx_poly_seq_scheme"].find(cif::Key("mon_id") == c))
+		{
+			std::string asymID;
+			int seqID;
+			cif::tie(asymID, seqID) = r.get("asym_id", "seq_id");
+			
+			std::vector<Atom> rAtoms;
+			copy_if(atoms.begin(), atoms.end(), back_inserter(rAtoms),
+				[&](auto& a) { return a.labelAsymID() == asymID and a.labelSeqID() == seqID; });
+			
+			for (uint32_t i = 0; i + 1 < rAtoms.size(); ++i)
+			{
+				for (uint32_t j = i + 1; j < rAtoms.size(); ++j)
+				{
+					if (bonded(rAtoms[i], rAtoms[j]))
+						bindAtoms(rAtoms[i].id(), rAtoms[j].id());
+				}
+			}
+		}
+
+		// loop over pdbx_nonpoly_scheme
+		for (auto r: db["pdbx_nonpoly_scheme"].find(cif::Key("mon_id") == c))
+		{
+			std::string asymID;
+			cif::tie(asymID) = r.get("asym_id");
+			
+			std::vector<Atom> rAtoms;
+			copy_if(atoms.begin(), atoms.end(), back_inserter(rAtoms),
+				[&](auto& a) { return a.labelAsymID() == asymID; });
+			
+			for (uint32_t i = 0; i + 1 < rAtoms.size(); ++i)
+			{
+				for (uint32_t j = i + 1; j < rAtoms.size(); ++j)
+				{
+					if (bonded(rAtoms[i], rAtoms[j]))
+					{
+						uint32_t ixa = index[rAtoms[i].id()];
+						uint32_t ixb = index[rAtoms[j].id()];
+						
+						bond.insert(key(ixa, ixb));
+					}
+				}
+			}
+		}
+
+		// loop over pdbx_branch_scheme
+		for (auto r: db["pdbx_branch_scheme"].find(cif::Key("mon_id") == c))
+		{
+			std::string asymID;
+			cif::tie(asymID) = r.get("asym_id");
+			
+			std::vector<Atom> rAtoms;
+			copy_if(atoms.begin(), atoms.end(), back_inserter(rAtoms),
+				[&](auto& a) { return a.labelAsymID() == asymID; });
+			
+			for (uint32_t i = 0; i + 1 < rAtoms.size(); ++i)
+			{
+				for (uint32_t j = i + 1; j < rAtoms.size(); ++j)
+				{
+					if (bonded(rAtoms[i], rAtoms[j]))
+					{
+						uint32_t ixa = index[rAtoms[i].id()];
+						uint32_t ixb = index[rAtoms[j].id()];
+						
+						bond.insert(key(ixa, ixb));
+					}
+				}
+			}
+		}
+	}
+	
+	// start by creating an index for single bonds
+	
+	std::multimap<uint32_t,uint32_t> b1_2;
+	for (auto& bk: bond)
+	{
+		uint32_t a, b;
+		std::tie(a, b) = dekey(bk);
+		
+		b1_2.insert({ a, b });
+		b1_2.insert({ b, a });
+	}
+	
+	std::multimap<uint32_t,uint32_t> b1_3;
+	for (uint32_t i = 0; i < dim; ++i)
+	{
+		auto a = b1_2.equal_range(i);
+		
+		std::vector<uint32_t> s;
+		for (auto j = a.first; j != a.second; ++j)
+			s.push_back(j->second);
+
+		for (size_t si1 = 0; si1 + 1 < s.size(); ++si1)
+		{
+			for (size_t si2 = si1 + 1; si2 < s.size(); ++si2)
+			{
+				uint32_t x = s[si1];
+				uint32_t y = s[si2];
+				
+				if (isBonded(x, y))
+					continue;
+				
+				b1_3.insert({ x, y });
+				b1_3.insert({ y, x });
+			}
+		}
+	}
+
+	for (uint32_t i = 0; i < dim; ++i)
+	{
+		auto a1 = b1_2.equal_range(i);
+		auto a2 = b1_3.equal_range(i);
+		
+		for (auto ai1 = a1.first; ai1 != a1.second; ++ai1)
+		{
+			for (auto ai2 = a2.first; ai2 != a2.second; ++ai2)
+			{
+				uint32_t b1 = ai1->second;
+				uint32_t b2 = ai2->second;
+				
+				if (isBonded(b1, b2))
+					continue;
+				
+				bond_1_4.insert(key(b1, b2));
+			}
+		}
+	}
+}
+
+std::vector<std::string> BondMap::linked(const Atom& a) const
+{
+	auto i = link.find(a.id());
+	
+	std::vector<std::string> result;
+	
+	if (i != link.end())
+		result = std::vector<std::string>(i->second.begin(), i->second.end());
+
+	return result;
+}
+
+std::vector<std::string> BondMap::atomIDsForCompound(const std::string& compoundID)
+{
+	std::vector<std::string> result;
+
+	auto* compound = mmcif::CompoundFactory::instance().create(compoundID);
+
+	if (compound == nullptr)
+		throw BondMapException("Missing bond information for compound " + compoundID);
+
+	for (auto& compAtom: compound->atoms())
+		result.push_back(compAtom.id);
+
+	return result;
+}
+
+}

src/Cif2PDB.cpp

@@ -27,8 +27,9 @@
 #include <map>
 #include <set>
 #include <regex>
+#include <cmath>
+#include <iomanip>
 
-#include <boost/date_time/gregorian/gregorian.hpp>
 #include <boost/algorithm/string.hpp>
 #include <boost/format.hpp>
 
@@ -232,7 +233,7 @@ std::vector<std::string> MapAsymIDs2ChainIDs(const std::vector<std::string>& asy
 }
 
 // support for wrapping text using a 'continuation marker'
-int WriteContinuedLine(std::ostream& pdbFile, std::string header, int& count, int cLen, std::string text, int lStart = 0)
+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)
 	{
@@ -242,7 +243,7 @@ int WriteContinuedLine(std::ostream& pdbFile, std::string header, int& count, in
 			lStart = header.length() + cLen;
 	}
 
-	int maxLength = 80 - lStart - 1;
+	std::string::size_type maxLength = 80 - lStart - 1;
 
 	std::vector<std::string> lines = cif::wordWrap(text, maxLength);
 
@@ -268,15 +269,15 @@ int WriteContinuedLine(std::ostream& pdbFile, std::string header, int& count, in
 
 }
 
-int WriteOneContinuedLine(std::ostream& pdbFile, std::string header, int cLen, std::string line, int lStart = 0)
+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);
 }
 
-int WriteCitation(std::ostream& pdbFile, Datablock& db, Row r, int reference)
+size_t WriteCitation(std::ostream& pdbFile, Datablock& db, Row r, int reference)
 {
-	int result = 0;
+	size_t result = 0;
 	
 	std::string s1;
 	
@@ -624,7 +625,10 @@ void WriteTitle(std::ostream& pdbFile, Datablock& db)
 				pdbFile << (boost::format(" %-6.6s") % (i < types.size() ? types[i] : std::string())).str();
 			pdbFile << std::endl;
 			
-			types.erase(types.begin(), types.begin() + std::min(types.size(), 4UL));
+			if (types.size() > 4)
+				types.erase(types.begin(), types.begin() + 4);
+			else
+				types.clear();
 		}
 		while (types.empty() == false);
 	}
@@ -2438,18 +2442,18 @@ void WriteRemark350(std::ostream& pdbFile, Datablock& db)
 
 	for (auto bm: c1)
 	{
-		std::string id, details, method, oligomer;
-		cif::tie(id, details, method, oligomer) = bm.get("id", "details", "method_details", "oligomeric_details");
+		std::string id, detail, method, oligomer;
+		cif::tie(id, detail, method, oligomer) = bm.get("id", "details", "method_details", "oligomeric_details");
 		
 		pdbFile << RM("") << std::endl
 			 	<< RM("BIOMOLECULE: ") << id << std::endl;
 		
 		ba::to_upper(oligomer);
 		
-		if (details == "author_defined_assembly" or details == "author_and_software_defined_assembly")
+		if (detail == "author_defined_assembly" or detail == "author_and_software_defined_assembly")
 			pdbFile << RM("AUTHOR DETERMINED BIOLOGICAL UNIT: ") << oligomer << std::endl;
 		
-		if (details == "software_defined_assembly" or details == "author_and_software_defined_assembly")
+		if (detail == "software_defined_assembly" or detail == "author_and_software_defined_assembly")
 			pdbFile << RM("SOFTWARE DETERMINED QUATERNARY STRUCTURE: ") << oligomer << std::endl;
 		
 		if (not method.empty())
@@ -3067,7 +3071,7 @@ int WriteHeterogen(std::ostream& pdbFile, Datablock& db)
 			}
 		}
 		
-		int nr = count_if(hets.begin(), hets.end(), [hetID](auto& h) -> bool { return h.hetID == hetID; });
+		auto nr = count_if(hets.begin(), hets.end(), [hetID](auto& h) -> bool { return h.hetID == hetID; });
 		
 		for (auto r: db["chem_comp"].find(cif::Key("id") == hetID))
 		{
@@ -3365,7 +3369,7 @@ void WriteConnectivity(std::ostream& pdbFile, cif::Datablock& db)
 			% sym2);
 		
 		if (not Length.empty())
-			pdbFile << boost::format("%5.2f") % stod(Length);
+			pdbFile << boost::format(" %5.2f") % stod(Length);
 			
 		pdbFile << std::endl;
 	}
@@ -3425,7 +3429,7 @@ int WriteMiscellaneousFeatures(std::ostream& pdbFile, Datablock& db)
 		std::string siteID = std::get<0>(s);
 		std::deque<std::string>& res = std::get<1>(s);
 		
-		int numRes = res.size();
+		size_t numRes = res.size();
 		
 		int nr = 1;
 		while (res.empty() == false)
@@ -3530,7 +3534,7 @@ std::tuple<int,int> WriteCoordinatesForModel(std::ostream& pdbFile, Datablock& d
 	auto ri = atom_site.begin();
 	
 	std::string id, group, name, altLoc, resName, chainID, iCode, element;
-	int resSeq, charge;
+	int resSeq = 0, charge;
 	
 	for (;;)
 	{
@@ -3635,12 +3639,12 @@ std::tuple<int,int> WriteCoordinatesForModel(std::ostream& pdbFile, Datablock& d
 				% chainID
 				% resSeq
 				% iCode
-				% lrintf(u11 * 10000)
-				% lrintf(u22 * 10000)
-				% lrintf(u33 * 10000)
-				% lrintf(u12 * 10000)
-				% lrintf(u13 * 10000)
-				% lrintf(u23 * 10000)
+				% std::lrintf(u11 * 10000)
+				% std::lrintf(u22 * 10000)
+				% std::lrintf(u33 * 10000)
+				% std::lrintf(u12 * 10000)
+				% std::lrintf(u13 * 10000)
+				% std::lrintf(u23 * 10000)
 				% element
 				% sCharge) << std::endl;
 		}
@@ -3919,8 +3923,7 @@ std::string GetPDBSOURCELine(cif::File& cifFile, std::string::size_type truncate
 			{ "pdbx_host_org_vector_type",		"EXPRESSION_SYSTEM_VECTOR_TYPE" },
 			{ "pdbx_host_org_vector",			"EXPRESSION_SYSTEM_VECTOR" },
 			{ "pdbx_host_org_gene",				"EXPRESSION_SYSTEM_GENE" },
-			{ "plasmid_name",					"EXPRESSION_SYSTEM_PLASMID" },
-			{ "details",						"OTHER_DETAILS" }
+			{ "plasmid_name",					"EXPRESSION_SYSTEM_PLASMID" }
 		};
 
 		for (auto gr: gen.find(cif::Key("entity_id") == entityID))

src/CifParser.cpp

@@ -84,13 +84,15 @@ const char* SacParser::kValueName[] = {
 
 // --------------------------------------------------------------------
 
-SacParser::SacParser(std::istream& is)
+SacParser::SacParser(std::istream& is, bool init)
 	: mData(is)
 {
 	mValidate = true;
 	mLineNr = 1;
 	mBol = true;
-	mLookahead = getNextToken();
+
+	if (init)
+		mLookahead = getNextToken();
 }
 
 void SacParser::error(const std::string& msg)
@@ -521,6 +523,203 @@ SacParser::CIFToken SacParser::getNextToken()
 	return result;
 }
 
+DatablockIndex SacParser::indexDatablocks()
+{
+	DatablockIndex index;
+
+	// first locate the start, as fast as we can
+	auto &sb = *mData.rdbuf();
+
+	enum {
+		start, comment, string, string_quote, qstring, data, data_name
+	} state = start;
+
+	int quote = 0;
+	bool bol = true;
+	const char dblk[] = "data_";
+	std::string::size_type si = 0;
+	std::string datablock;
+
+	for (auto ch = sb.sbumpc(); ch != std::streambuf::traits_type::eof(); ch = sb.sbumpc())
+	{
+		switch (state)
+		{
+			case start:
+				switch (ch)
+				{
+					case '#':	state = comment;	break;
+					case 'd':
+					case 'D':
+						state = data;
+						si = 1;
+						break;
+					case '\'':
+					case '"':
+						state = string;
+						quote = ch;
+						break;
+					case ';':
+						if (bol)
+							state = qstring;
+						break;
+				}
+				break;
+			
+			case comment:
+				if (ch == '\n')
+					state = start;
+				break;
+
+			case string:
+				if (ch == quote)
+					state = string_quote;
+				break;
+			
+			case string_quote:
+				if (std::isspace(ch))
+					state = start;
+				else
+					state = string;
+				break;
+			
+			case qstring:
+				if (ch == ';' and bol)
+					state = start;
+				break;
+			
+			case data:
+				if (dblk[si] == 0 and isNonBlank(ch))
+				{
+					datablock = { static_cast<char>(ch) };
+					state = data_name;
+				}
+				else if (dblk[si++] != ch)
+					state = start;
+				break;
+			
+			case data_name:
+				if (isNonBlank(ch))
+					datablock.insert(datablock.end(), char(ch));
+				else if (isspace(ch))
+				{
+					if (not datablock.empty())
+						index[datablock] = mData.tellg();
+					
+					state = start;
+				}
+				else
+					state = start;
+				break;
+		}
+
+		bol = (ch == '\n');
+	}
+
+	return index;
+}
+
+bool SacParser::parseSingleDatablock(const std::string& datablock)
+{
+	// first locate the start, as fast as we can
+	auto &sb = *mData.rdbuf();
+
+	enum {
+		start, comment, string, string_quote, qstring, data
+	} state = start;
+
+	int quote = 0;
+	bool bol = true;
+	std::string dblk = "data_" + datablock;
+	std::string::size_type si = 0;
+	bool found = false;
+
+	for (auto ch = sb.sbumpc(); not found and ch != std::streambuf::traits_type::eof(); ch = sb.sbumpc())
+	{
+		switch (state)
+		{
+			case start:
+				switch (ch)
+				{
+					case '#':	state = comment;	break;
+					case 'd':
+					case 'D':
+						state = data;
+						si = 1;
+						break;
+					case '\'':
+					case '"':
+						state = string;
+						quote = ch;
+						break;
+					case ';':
+						if (bol)
+							state = qstring;
+						break;
+				}
+				break;
+			
+			case comment:
+				if (ch == '\n')
+					state = start;
+				break;
+
+			case string:
+				if (ch == quote)
+					state = string_quote;
+				break;
+			
+			case string_quote:
+				if (std::isspace(ch))
+					state = start;
+				else
+					state = string;
+				break;
+			
+			case qstring:
+				if (ch == ';' and bol)
+					state = start;
+				break;
+			
+			case data:
+				if (isspace(ch) and dblk[si] == 0)
+					found = true;
+				else if (dblk[si++] != ch)
+					state = start;
+				break;
+		}
+
+		bol = (ch == '\n');
+	}
+
+	if (found)
+	{
+		produceDatablock(datablock);
+		mLookahead = getNextToken();
+		parseDataBlock();
+	}
+
+	return found;
+}
+
+bool SacParser::parseSingleDatablock(const std::string& datablock, const DatablockIndex &index)
+{
+	bool result = false;
+
+	auto i = index.find(datablock);
+	if (i != index.end())
+	{
+		mData.seekg(i->second);
+
+		produceDatablock(datablock);
+		mLookahead = getNextToken();
+		parseDataBlock();
+
+		result = true;
+	}
+
+	return result;
+}
+
 void SacParser::parseFile()
 {
 	while (mLookahead != eCIFTokenEOF)
@@ -642,8 +841,8 @@ void SacParser::parseSaveFrame()
 
 // --------------------------------------------------------------------
 
-Parser::Parser(std::istream& is, File& f)
-	: SacParser(is), mFile(f), mDataBlock(nullptr)
+Parser::Parser(std::istream& is, File& f, bool init)
+	: SacParser(is, init), mFile(f), mDataBlock(nullptr)
 {
 }
 
@@ -687,9 +886,9 @@ void Parser::produceItem(const std::string& category, const std::string& item, c
 struct DictParserDataImpl
 {
 	// temporary values for constructing dictionaries
-	std::vector<ValidateCategory>			mCategoryValidators;
+	std::vector<ValidateCategory>					mCategoryValidators;
 	std::map<std::string,std::vector<ValidateItem>>	mItemValidators;
-	std::set<std::tuple<std::string,std::string>>			mLinkedItems;
+	std::set<std::tuple<std::string,std::string>>	mLinkedItems;
 };
 
 DictParser::DictParser(Validator& validator, std::istream& is)
@@ -1036,7 +1235,7 @@ void DictParser::loadDictionary()
 			}
 		}
 	}
-	catch (const std::exception& ex)
+	catch (const std::exception&)
 	{
 		std::cerr << "Error parsing dictionary" << std::endl;
 		throw;
@@ -1099,12 +1298,12 @@ bool DictParser::collectItemTypes()
 		try
 		{
 			ValidateType v = {
-				code, mapToPrimitiveType(primitiveCode), std::regex(construct, std::regex::extended | std::regex::optimize)
+				code, mapToPrimitiveType(primitiveCode), boost::regex(construct, boost::regex::extended | boost::regex::optimize)
 			};
 			
 			mValidator.addTypeValidator(std::move(v));
 		}
-		catch (const std::exception& ex)
+		catch (const std::exception&)
 		{
 			throw_with_nested(CifParserError(t.lineNr(), "error in regular expression"));
 		}

src/CifValidator.cpp

@@ -121,8 +121,8 @@ int ValidateType::compare(const char* a, const char* b) const
 
 						if (mPrimitiveType == DDL_PrimitiveType::UChar)
 						{
-							ca = toupper(ca);
-							cb = toupper(cb);
+							ca = tolower(ca);
+							cb = tolower(cb);
 						}
 						
 						result = ca - cb;
@@ -181,7 +181,7 @@ void ValidateItem::operator()(std::string value) const
 {
 	if (not value.empty() and value != "?" and value != ".")
 	{
-		if (mType != nullptr and not std::regex_match(value, mType->mRx))
+		if (mType != nullptr and not regex_match(value, mType->mRx))
 			throw ValidationError(mCategory->mName, mTag, "Value '" + value + "' does not match type expression for type " + mType->mName);
 
 		if (not mEnums.empty())
@@ -238,7 +238,7 @@ const ValidateType* Validator::getValidatorForType(std::string typeCode) const
 {
 	const ValidateType* result = nullptr;
 	
-	auto i = mTypeValidators.find(ValidateType{ typeCode, DDL_PrimitiveType::Char, std::regex() });
+	auto i = mTypeValidators.find(ValidateType{ typeCode, DDL_PrimitiveType::Char, boost::regex() });
 	if (i != mTypeValidators.end())
 		result = &*i;
 	else if (VERBOSE > 4)

src/Config-cmake.hpp.in

@@ -0,0 +1,11 @@
+/* Define to the name of this package. */
+#cmakedefine PACKAGE_NAME "@PACKAGE_NAME@"
+
+/* Define to the version of this package. */
+#cmakedefine PACKAGE_VERSION "@PACKAGE_VERSION@"
+
+/* Define the complete package string */
+#cmakedefine PACKAGE_STRING "@PACKAGE_STRING@"
+
+/* Using resources? */
+#cmakedefine USE_RSRC @USE_RSRC@

src/Config.hpp.in

@@ -1,4 +1,4 @@
-/* include/cif++/Config.hpp.in.  Generated from configure.ac by autoheader.  */
+/* src/Config.hpp.in.  Generated from configure.ac by autoheader.  */
 
 /* define if the Boost library is available */
 #undef HAVE_BOOST
@@ -9,6 +9,9 @@
 /* define if the Boost::IOStreams library is available */
 #undef HAVE_BOOST_IOSTREAMS
 
+/* define if the Boost::Regex library is available */
+#undef HAVE_BOOST_REGEX
+
 /* define if the compiler supports basic C++17 syntax */
 #undef HAVE_CXX17
 
@@ -21,18 +24,18 @@
 /* Define to 1 if you have the <inttypes.h> header file. */
 #undef HAVE_INTTYPES_H
 
-/* Define to 1 if LIBBZ2 is found */
-#undef HAVE_LIBBZ2
-
-/* Define to 1 if LIBZ is found */
-#undef HAVE_LIBZ
-
 /* Define to 1 if you have the <memory.h> header file. */
 #undef HAVE_MEMORY_H
 
 /* Define to 1 if you have the `pow' function. */
 #undef HAVE_POW
 
+/* Define if you have POSIX threads libraries and header files. */
+#undef HAVE_PTHREAD
+
+/* Have PTHREAD_PRIO_INHERIT. */
+#undef HAVE_PTHREAD_PRIO_INHERIT
+
 /* Define to 1 if the system has the type `ptrdiff_t'. */
 #undef HAVE_PTRDIFF_T
 
@@ -99,5 +102,12 @@
 /* Define to the version of this package. */
 #undef PACKAGE_VERSION
 
+/* Define to necessary symbol if this constant uses a non-standard name on
+   your system. */
+#undef PTHREAD_CREATE_JOINABLE
+
 /* Define to 1 if you have the ANSI C header files. */
 #undef STDC_HEADERS
+
+/* Use mrc to store resources */
+#undef USE_RSRC

src/PDB2CifRemark3.cpp

@@ -24,13 +24,11 @@
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  */
 
-#include "cif++/Config.hpp"
 #include "cif++/Cif++.hpp"
 
 #include <map>
 #include <set>
 
-#include <boost/date_time/gregorian/gregorian.hpp>
 #include <boost/algorithm/string.hpp>
 #include <boost/format.hpp>
 
@@ -330,8 +328,14 @@ const TemplateLine kPHENIX_Template[] = {
 /* 60 */	{ R"(S11\s*:\s*(.+) S12\s*:\s*(.+) S13\s*:\s*(.+))", 1, "pdbx_refine_tls", { "S[1][1]", "S[1][2]", "S[1][3]" } },
 /* 61 */	{ R"(S21\s*:\s*(.+) S22\s*:\s*(.+) S23\s*:\s*(.+))", 1, "pdbx_refine_tls", { "S[2][1]", "S[2][2]", "S[2][3]" } },
 /* 62 */	{ R"(S31\s*:\s*(.+) S32\s*:\s*(.+) S33\s*:\s*(.+))", 48 - 62, "pdbx_refine_tls", { "S[3][1]", "S[3][2]", "S[3][3]" } },
-/* 63 */	{ R"(NCS DETAILS)", 1 },
-/* 64 */	{ R"(NUMBER OF NCS GROUPS\s*:\s*(.+))", 1 },
+/* 63 */	{ R"(ANOMALOUS SCATTERER GROUPS DETAILS\.)", 1 },
+/* 64 */	{ R"(NUMBER OF ANOMALOUS SCATTERER GROUPS\s*:\s*\d+)", 1 },
+/* 65 */	{ R"(ANOMALOUS SCATTERER GROUP\s*:\s*\d+)", 1 },
+/* 66 */	{ R"(SELECTION: .+)", 1 },
+/* 67 */	{ R"(fp\s*:\s*.+)", 1 },
+/* 68 */	{ R"(fdp\s*:\s*.+)", 63 - 68 }, 
+/* 69 */	{ R"(NCS DETAILS)", 1 },
+/* 70 */	{ R"(NUMBER OF NCS GROUPS\s*:\s*(.+))", 1 },
 };
 
 class PHENIX_Remark3Parser : public Remark3Parser
@@ -1474,8 +1478,8 @@ bool Remark3Parser::parse(const std::string& expMethod, PDBRecord* r, cif::Datab
 			}
 			else
 			{
-				for (auto r: cat1)
-					cat2.emplace(r);
+				for (auto rs: cat1)
+					cat2.emplace(rs);
 			}
 		}
 	}

src/Point.cpp

@@ -28,13 +28,14 @@
 #include <valarray>
 
 #include "cif++/Point.hpp"
+#include "cif++/Matrix.hpp"
 
 namespace mmcif
 {
 
 // --------------------------------------------------------------------
 
-quaternion Normalize(quaternion q)
+Quaternion Normalize(Quaternion q)
 {
 	std::valarray<double> t(4);
 	
@@ -45,19 +46,19 @@ quaternion Normalize(quaternion q)
 	
 	t *= t;
 	
-	double length = sqrt(t.sum());
+	double length = std::sqrt(t.sum());
 
 	if (length > 0.001)
-		q /= length;
+		q /= static_cast<Quaternion::value_type>(length);
 	else
-		q = quaternion(1, 0, 0, 0);
+		q = Quaternion(1, 0, 0, 0);
 
 	return q;
 }
 
 // --------------------------------------------------------------------
 
-std::tuple<double,Point> QuaternionToAngleAxis(quaternion q)
+std::tuple<double,Point> QuaternionToAngleAxis(Quaternion q)
 {
 	if (q.R_component_1() > 1)
 		q = Normalize(q);
@@ -67,7 +68,7 @@ std::tuple<double,Point> QuaternionToAngleAxis(quaternion q)
 	angle = angle * 180 / kPI;
 
 	// axis:
-	double s = sqrt(1 - q.R_component_1() * q.R_component_1());
+	float s = std::sqrt(1 - q.R_component_1() * q.R_component_1());
 	if (s < 0.001)
 		s = 1;
 	
@@ -108,7 +109,7 @@ Point Centroid(std::vector<Point>& Points)
 	for (Point& pt : Points)
 		result += pt;
 	
-	result /= Points.size();
+	result /= static_cast<float>(Points.size());
 	
 	return result;
 }
@@ -158,7 +159,7 @@ double LargestDepressedQuarticSolution(double a, double b, double c)
 	std::complex<double> W = std::sqrt(a + 2.0 * y);
 	
 	// And to get the final result:
-	// result = (±W + sqrt(-(3 * alpha + 2 * y ± 2 * beta / W))) / 2;
+	// result = (±W + std::sqrt(-(3 * alpha + 2 * y ± 2 * beta / W))) / 2;
 	// We want the largest result, so:
 
 	std::valarray<double> t(4);
@@ -171,113 +172,113 @@ double LargestDepressedQuarticSolution(double a, double b, double c)
 	return t.max();
 }
 
-//quaternion AlignPoints(const vector<Point>& pa, const vector<Point>& pb)
-//{
-//	// First calculate M, a 3x3 matrix containing the sums of products of the coordinates of A and B
-//	matrix<double> M(3, 3, 0);
-//
-//	for (uint32_t i = 0; i < pa.size(); ++i)
-//	{
-//		const Point& a = pa[i];
-//		const Point& b = pb[i];
-//		
-//		M(0, 0) += a.mX * b.mX;	M(0, 1) += a.mX * b.mY;	M(0, 2) += a.mX * b.mZ;
-//		M(1, 0) += a.mY * b.mX;	M(1, 1) += a.mY * b.mY;	M(1, 2) += a.mY * b.mZ;
-//		M(2, 0) += a.mZ * b.mX;	M(2, 1) += a.mZ * b.mY;	M(2, 2) += a.mZ * b.mZ;
-//	}
-//	
-//	// Now calculate N, a symmetric 4x4 matrix
-//	symmetric_matrix<double> N(4);
-//	
-//	N(0, 0) =  M(0, 0) + M(1, 1) + M(2, 2);
-//	N(0, 1) =  M(1, 2) - M(2, 1);
-//	N(0, 2) =  M(2, 0) - M(0, 2);
-//	N(0, 3) =  M(0, 1) - M(1, 0);
-//	
-//	N(1, 1) =  M(0, 0) - M(1, 1) - M(2, 2);
-//	N(1, 2) =  M(0, 1) + M(1, 0);
-//	N(1, 3) =  M(0, 2) + M(2, 0);
-//	
-//	N(2, 2) = -M(0, 0) + M(1, 1) - M(2, 2);
-//	N(2, 3) =  M(1, 2) + M(2, 1);
-//	
-//	N(3, 3) = -M(0, 0) - M(1, 1) + M(2, 2);
-//
-//	// det(N - λI) = 0
-//	// find the largest λ (λm)
-//	//
-//	// Aλ4 + Bλ3 + Cλ2 + Dλ + E = 0
-//	// A = 1
-//	// B = 0
-//	// and so this is a so-called depressed quartic
-//	// solve it using Ferrari's algorithm
-//	
-//	double C = -2 * (
-//		M(0, 0) * M(0, 0) + M(0, 1) * M(0, 1) + M(0, 2) * M(0, 2) +
-//		M(1, 0) * M(1, 0) + M(1, 1) * M(1, 1) + M(1, 2) * M(1, 2) +
-//		M(2, 0) * M(2, 0) + M(2, 1) * M(2, 1) + M(2, 2) * M(2, 2));
-//	
-//	double D = 8 * (M(0, 0) * M(1, 2) * M(2, 1) +
-//					M(1, 1) * M(2, 0) * M(0, 2) +
-//					M(2, 2) * M(0, 1) * M(1, 0)) -
-//			   8 * (M(0, 0) * M(1, 1) * M(2, 2) +
-//					M(1, 2) * M(2, 0) * M(0, 1) +
-//					M(2, 1) * M(1, 0) * M(0, 2));
-//	
-//	double E = 
-//		(N(0,0) * N(1,1) - N(0,1) * N(0,1)) * (N(2,2) * N(3,3) - N(2,3) * N(2,3)) +
-//		(N(0,1) * N(0,2) - N(0,0) * N(2,1)) * (N(2,1) * N(3,3) - N(2,3) * N(1,3)) +
-//		(N(0,0) * N(1,3) - N(0,1) * N(0,3)) * (N(2,1) * N(2,3) - N(2,2) * N(1,3)) +
-//		(N(0,1) * N(2,1) - N(1,1) * N(0,2)) * (N(0,2) * N(3,3) - N(2,3) * N(0,3)) +
-//		(N(1,1) * N(0,3) - N(0,1) * N(1,3)) * (N(0,2) * N(2,3) - N(2,2) * N(0,3)) +
-//		(N(0,2) * N(1,3) - N(2,1) * N(0,3)) * (N(0,2) * N(1,3) - N(2,1) * N(0,3));
-//	
-//	// solve quartic
-//	double lm = LargestDepressedQuarticSolution(C, D, E);
-//	
-//	// calculate t = (N - λI)
-//	matrix<double> li = identity_matrix<double>(4) * lm;
-//	matrix<double> t = N - li;
-//	
-//	// calculate a matrix of cofactors for t
-//	matrix<double> cf(4, 4);
-//
-//	const uint32_t ixs[4][3] =
-//	{
-//		{ 1, 2, 3 },
-//		{ 0, 2, 3 },
-//		{ 0, 1, 3 },
-//		{ 0, 1, 2 }
-//	};
-//
-//	uint32_t maxR = 0;
-//	for (uint32_t r = 0; r < 4; ++r)
-//	{
-//		const uint32_t* ir = ixs[r];
-//		
-//		for (uint32_t c = 0; c < 4; ++c)
-//		{
-//			const uint32_t* ic = ixs[c];
-//
-//			cf(r, c) =
-//				t(ir[0], ic[0]) * t(ir[1], ic[1]) * t(ir[2], ic[2]) +
-//				t(ir[0], ic[1]) * t(ir[1], ic[2]) * t(ir[2], ic[0]) +
-//				t(ir[0], ic[2]) * t(ir[1], ic[0]) * t(ir[2], ic[1]) -
-//				t(ir[0], ic[2]) * t(ir[1], ic[1]) * t(ir[2], ic[0]) -
-//				t(ir[0], ic[1]) * t(ir[1], ic[0]) * t(ir[2], ic[2]) -
-//				t(ir[0], ic[0]) * t(ir[1], ic[2]) * t(ir[2], ic[1]);
-//		}
-//		
-//		if (r > maxR and cf(r, 0) > cf(maxR, 0))
-//			maxR = r;
-//	}
-//	
-//	// NOTE the negation of the y here, why? Maybe I swapped r/c above?
-//	quaternion q(cf(maxR, 0), cf(maxR, 1), -cf(maxR, 2), cf(maxR, 3));
-//	q = Normalize(q);
-//	
-//	return q;
-//}
+Quaternion AlignPoints(const std::vector<Point>& pa, const std::vector<Point>& pb)
+{
+	// First calculate M, a 3x3 Matrix containing the sums of products of the coordinates of A and B
+	Matrix<double> M(3, 3, 0);
+
+	for (uint32_t i = 0; i < pa.size(); ++i)
+	{
+		const Point& a = pa[i];
+		const Point& b = pb[i];
+		
+		M(0, 0) += a.mX * b.mX;	M(0, 1) += a.mX * b.mY;	M(0, 2) += a.mX * b.mZ;
+		M(1, 0) += a.mY * b.mX;	M(1, 1) += a.mY * b.mY;	M(1, 2) += a.mY * b.mZ;
+		M(2, 0) += a.mZ * b.mX;	M(2, 1) += a.mZ * b.mY;	M(2, 2) += a.mZ * b.mZ;
+	}
+	
+	// Now calculate N, a symmetric 4x4 Matrix
+	SymmetricMatrix<double> N(4);
+	
+	N(0, 0) =  M(0, 0) + M(1, 1) + M(2, 2);
+	N(0, 1) =  M(1, 2) - M(2, 1);
+	N(0, 2) =  M(2, 0) - M(0, 2);
+	N(0, 3) =  M(0, 1) - M(1, 0);
+	
+	N(1, 1) =  M(0, 0) - M(1, 1) - M(2, 2);
+	N(1, 2) =  M(0, 1) + M(1, 0);
+	N(1, 3) =  M(0, 2) + M(2, 0);
+	
+	N(2, 2) = -M(0, 0) + M(1, 1) - M(2, 2);
+	N(2, 3) =  M(1, 2) + M(2, 1);
+	
+	N(3, 3) = -M(0, 0) - M(1, 1) + M(2, 2);
+
+	// det(N - λI) = 0
+	// find the largest λ (λm)
+	//
+	// Aλ4 + Bλ3 + Cλ2 + Dλ + E = 0
+	// A = 1
+	// B = 0
+	// and so this is a so-called depressed quartic
+	// solve it using Ferrari's algorithm
+	
+	double C = -2 * (
+		M(0, 0) * M(0, 0) + M(0, 1) * M(0, 1) + M(0, 2) * M(0, 2) +
+		M(1, 0) * M(1, 0) + M(1, 1) * M(1, 1) + M(1, 2) * M(1, 2) +
+		M(2, 0) * M(2, 0) + M(2, 1) * M(2, 1) + M(2, 2) * M(2, 2));
+	
+	double D = 8 * (M(0, 0) * M(1, 2) * M(2, 1) +
+					M(1, 1) * M(2, 0) * M(0, 2) +
+					M(2, 2) * M(0, 1) * M(1, 0)) -
+			   8 * (M(0, 0) * M(1, 1) * M(2, 2) +
+					M(1, 2) * M(2, 0) * M(0, 1) +
+					M(2, 1) * M(1, 0) * M(0, 2));
+	
+	double E = 
+		(N(0,0) * N(1,1) - N(0,1) * N(0,1)) * (N(2,2) * N(3,3) - N(2,3) * N(2,3)) +
+		(N(0,1) * N(0,2) - N(0,0) * N(2,1)) * (N(2,1) * N(3,3) - N(2,3) * N(1,3)) +
+		(N(0,0) * N(1,3) - N(0,1) * N(0,3)) * (N(2,1) * N(2,3) - N(2,2) * N(1,3)) +
+		(N(0,1) * N(2,1) - N(1,1) * N(0,2)) * (N(0,2) * N(3,3) - N(2,3) * N(0,3)) +
+		(N(1,1) * N(0,3) - N(0,1) * N(1,3)) * (N(0,2) * N(2,3) - N(2,2) * N(0,3)) +
+		(N(0,2) * N(1,3) - N(2,1) * N(0,3)) * (N(0,2) * N(1,3) - N(2,1) * N(0,3));
+	
+	// solve quartic
+	double lm = LargestDepressedQuarticSolution(C, D, E);
+	
+	// calculate t = (N - λI)
+	Matrix<double> li = IdentityMatrix<double>(4) * lm;
+	Matrix<double> t = N - li;
+	
+	// calculate a Matrix of cofactors for t
+	Matrix<double> cf(4, 4);
+
+	const uint32_t ixs[4][3] =
+	{
+		{ 1, 2, 3 },
+		{ 0, 2, 3 },
+		{ 0, 1, 3 },
+		{ 0, 1, 2 }
+	};
+
+	uint32_t maxR = 0;
+	for (uint32_t r = 0; r < 4; ++r)
+	{
+		const uint32_t* ir = ixs[r];
+		
+		for (uint32_t c = 0; c < 4; ++c)
+		{
+			const uint32_t* ic = ixs[c];
+
+			cf(r, c) =
+				t(ir[0], ic[0]) * t(ir[1], ic[1]) * t(ir[2], ic[2]) +
+				t(ir[0], ic[1]) * t(ir[1], ic[2]) * t(ir[2], ic[0]) +
+				t(ir[0], ic[2]) * t(ir[1], ic[0]) * t(ir[2], ic[1]) -
+				t(ir[0], ic[2]) * t(ir[1], ic[1]) * t(ir[2], ic[0]) -
+				t(ir[0], ic[1]) * t(ir[1], ic[0]) * t(ir[2], ic[2]) -
+				t(ir[0], ic[0]) * t(ir[1], ic[2]) * t(ir[2], ic[1]);
+		}
+		
+		if (r > maxR and cf(r, 0) > cf(maxR, 0))
+			maxR = r;
+	}
+	
+	// NOTE the negation of the y here, why? Maybe I swapped r/c above?
+	Quaternion q(cf(maxR, 0), cf(maxR, 1), -cf(maxR, 2), cf(maxR, 3));
+	q = Normalize(q);
+	
+	return q;
+}
 
 // --------------------------------------------------------------------
 
@@ -289,15 +290,15 @@ Point Nudge(Point p, float offset)
 	std::uniform_real_distribution<> randomAngle(0, 2 * kPI);
 	std::normal_distribution<> randomOffset(0, offset);
 
-	float theta = randomAngle(rng);
-	float phi1 = randomAngle(rng) - kPI;
-	float phi2 = randomAngle(rng) - kPI;
+	float theta = static_cast<float>(randomAngle(rng));
+	float phi1 = static_cast<float>(randomAngle(rng) - kPI);
+	float phi2 = static_cast<float>(randomAngle(rng) - kPI);
 		
-	quaternion q = boost::math::spherical(1.0f, theta, phi1, phi2);
+	Quaternion q = boost::math::spherical(1.0f, theta, phi1, phi2);
 
 	Point r{ 0, 0, 1 };
 	r.rotate(q);
-	r *= randomOffset(rng);
+	r *= static_cast<float>(randomOffset(rng));
 	
 	return p + r;
 }

src/Secondary.cpp

@@ -26,8 +26,6 @@
 
 // Calculate DSSP-like secondary structure information
 
-#include "cif++/Config.hpp"
-
 #include <numeric>
 #include <iomanip>
 #include <thread>
@@ -156,21 +154,21 @@ struct BridgeParner
 // --------------------------------------------------------------------
 
 const float
-	// kSSBridgeDistance = 3.0,
-	kMinimalDistance = 0.5,
-	kMinimalCADistance = 9.0,
-	kMinHBondEnergy = -9.9,
-	kMaxHBondEnergy = -0.5,
-	kCouplingConstant = -27.888,	//	= -332 * 0.42 * 0.2
-	kMaxPeptideBondLength = 2.5;
+	// kSSBridgeDistance = 3.0f,
+	kMinimalDistance = 0.5f,
+	kMinimalCADistance = 9.0f,
+	kMinHBondEnergy = -9.9f,
+	kMaxHBondEnergy = -0.5f,
+	kCouplingConstant = -27.888f,	//	= -332 * 0.42 * 0.2
+	kMaxPeptideBondLength = 2.5f;
 
 const float
-	kRadiusN = 1.65,
-	kRadiusCA = 1.87,
-	kRadiusC = 1.76,
-	kRadiusO = 1.4,
-	kRadiusSideAtom = 1.8,
-	kRadiusWater = 1.4;
+	kRadiusN = 1.65f,
+	kRadiusCA = 1.87f,
+	kRadiusC = 1.76f,
+	kRadiusO = 1.4f,
+	kRadiusSideAtom = 1.8f,
+	kRadiusWater = 1.4f;
 
 struct Res
 {
@@ -180,8 +178,8 @@ struct Res
 		, mChainBreak(brk)
 	{
 		// update the box containing all atoms
-		mBox[0].mX = mBox[0].mY = mBox[0].mZ =  std::numeric_limits<double>::max();
-		mBox[1].mX = mBox[1].mY = mBox[1].mZ = -std::numeric_limits<double>::max();
+		mBox[0].mX = mBox[0].mY = mBox[0].mZ =  std::numeric_limits<float>::max();
+		mBox[1].mX = mBox[1].mY = mBox[1].mZ = -std::numeric_limits<float>::max();
 
 		mH = mmcif::Point{ std::numeric_limits<float>::max(), std::numeric_limits<float>::max(), std::numeric_limits<float>::max() };
 
@@ -235,7 +233,7 @@ struct Res
 			auto pc = mPrev->mC;
 			auto po = mPrev->mO;
 			
-			double CODistance = Distance(pc, po);
+			float CODistance = static_cast<float>(Distance(pc, po));
 			
 			mH.mX += (pc.mX - po.mX) / CODistance; 
 			mH.mY += (pc.mY - po.mY) / CODistance; 
@@ -431,16 +429,16 @@ MSurfaceDots::MSurfaceDots(int32_t N)
 {
 	auto P = 2 * N + 1;
 
-	const double kGoldenRatio = (1 + sqrt(5.0)) / 2;
+	const float kGoldenRatio = (1 + std::sqrt(5.0f)) / 2;
 
 	mWeight = (4 * kPI) / P;
 
 	for (auto i = -N; i <= N; ++i)
 	{
-		double lat = asin((2.0 * i) / P);
-		double lon = fmod(i, kGoldenRatio) * 2 * kPI / kGoldenRatio;
+		float lat = std::asin((2.0f * i) / P);
+		float lon = static_cast<float>(std::fmod(i, kGoldenRatio) * 2 * kPI / kGoldenRatio);
 
-		mPoints.emplace_back(sin(lon) * cos(lat), cos(lon) * cos(lat), sin(lat));
+		mPoints.emplace_back(std::sin(lon) * std::cos(lat), std::cos(lon) * std::cos(lat), std::sin(lat));
 	}
 }
 
@@ -510,11 +508,7 @@ double Res::CalculateSurface(const std::vector<Res>& inResidues)
 
 void CalculateAccessibilities(std::vector<Res>& inResidues, DSSP_Statistics& stats)
 {
-	if (cif::VERBOSE)
-		std::cerr << "Calculate accessibilities" << std::endl;
-
 	stats.accessibleSurface = 0;
-
 	for (auto& residue: inResidues)
 		stats.accessibleSurface += residue.CalculateSurface(inResidues);
 }
@@ -774,7 +768,7 @@ void CalculateBetaSheets(std::vector<Res>& inResidues, DSSP_Statistics& stats)
 	{
 		ladderset.insert(&bridge);
 		
-		uint32_t n = bridge.i.size();
+		size_t n = bridge.i.size();
 		if (n > kHistogramSize)
 			n = kHistogramSize;
 		
@@ -821,7 +815,7 @@ void CalculateBetaSheets(std::vector<Res>& inResidues, DSSP_Statistics& stats)
 			++ladder;
 		}
 		
-		uint32_t nrOfLaddersPerSheet = sheetset.size();
+		size_t nrOfLaddersPerSheet = sheetset.size();
 		if (nrOfLaddersPerSheet > kHistogramSize)
 			nrOfLaddersPerSheet = kHistogramSize;
 		if (nrOfLaddersPerSheet == 1 and (*sheetset.begin())->i.size() > 1)
@@ -1184,13 +1178,10 @@ DSSPImpl::DSSPImpl(const Structure& s, int min_poly_proline_stretch_length)
 	, mPolymers(mStructure.polymers())
 	, m_min_poly_proline_stretch_length(min_poly_proline_stretch_length)
 {
-	if (cif::VERBOSE)
-		std::cerr << "Calculating DSSP ";
-
 	size_t nRes = accumulate(mPolymers.begin(), mPolymers.end(),
-		0.0, [](double s, auto& p) { return s + p.size(); });
+		0ULL, [](size_t s, auto& p) { return s + p.size(); });
 
-	mStats.nrOfChains = mPolymers.size();
+	mStats.nrOfChains = static_cast<uint32_t>(mPolymers.size());
 
 	mResidues.reserve(nRes);
 	int resNumber = 0;
@@ -1223,7 +1214,7 @@ DSSPImpl::DSSPImpl(const Structure& s, int min_poly_proline_stretch_length)
 		}
 	}
 
-	mStats.nrOfResidues = mResidues.size();
+	mStats.nrOfResidues = static_cast<uint32_t>(mResidues.size());
 
 	for (size_t i = 0; i + 1 < mResidues.size(); ++i)
 	{
@@ -1264,20 +1255,11 @@ void DSSPImpl::calculateSecondaryStructure()
 		mSSBonds.emplace_back(&*r1, &*r2);
 	}
 
-	if (cif::VERBOSE) std::cerr << ".";
 	CalculateHBondEnergies(mResidues);
-
-	if (cif::VERBOSE) std::cerr << ".";
 	CalculateBetaSheets(mResidues, mStats);
-
-	if (cif::VERBOSE) std::cerr << ".";
 	CalculateAlphaHelices(mResidues, mStats);
-
-	if (cif::VERBOSE) std::cerr << ".";
 	CalculatePPHelices(mResidues, mStats, m_min_poly_proline_stretch_length);
 
-	if (cif::VERBOSE) std::cerr << std::endl;
-
 	if (cif::VERBOSE > 1)
 	{
 		for (auto& r: mResidues)
@@ -1290,7 +1272,7 @@ void DSSPImpl::calculateSecondaryStructure()
 				switch (r.GetHelixFlag(helixType))
 				{
 					case Helix::Start:			helix[static_cast<int>(helixType)] = '>'; break;
-					case Helix::Middle:			helix[static_cast<int>(helixType)] = helixType == HelixType::rh_pp ? 'P' : '3' + static_cast<int>(helixType); break;
+					case Helix::Middle:			helix[static_cast<int>(helixType)] = helixType == HelixType::rh_pp ? 'P' : '3' + static_cast<char>(helixType); break;
 					case Helix::StartAndEnd:	helix[static_cast<int>(helixType)] = 'X'; break;
 					case Helix::End:			helix[static_cast<int>(helixType)] = '<'; break;
 					case Helix::None:			helix[static_cast<int>(helixType)] = ' '; break;
@@ -1307,10 +1289,10 @@ void DSSPImpl::calculateSecondaryStructure()
 	}
 
 	// finish statistics
-	mStats.nrOfSSBridges = mSSBonds.size();
+	mStats.nrOfSSBridges = static_cast<uint32_t>(mSSBonds.size());
 
 	mStats.nrOfIntraChainSSBridges = 0;
-	int ssBondNr = 0;
+	uint8_t ssBondNr = 0;
 	for (const auto& [a, b]: mSSBonds)
 	{
 		if (a == b)
@@ -1351,11 +1333,6 @@ void DSSPImpl::calculateSurface()
 
 // --------------------------------------------------------------------
 
-DSSP::ResidueInfo::ResidueInfo(Res* res)
-	: mImpl(res)
-{
-}
-
 const Monomer& DSSP::ResidueInfo::residue() const
 {
 	return mImpl->mM;
@@ -1429,8 +1406,8 @@ std::tuple<DSSP::ResidueInfo,double> DSSP::ResidueInfo::donor(int i) const
 
 // --------------------------------------------------------------------
 
-DSSP::iterator::iterator(res_iter cur)
-	: mCurrent(&*cur)
+DSSP::iterator::iterator(Res* res)
+	: mCurrent(res)
 {
 }
 
@@ -1473,12 +1450,20 @@ DSSP::~DSSP()
 
 DSSP::iterator DSSP::begin() const
 {
-	return iterator(mImpl->mResidues.begin());
+	return iterator(mImpl->mResidues.empty() ? nullptr : mImpl->mResidues.data());
 }
 
 DSSP::iterator DSSP::end() const
 {
-	return iterator(mImpl->mResidues.end());
+	// careful now, MSVC is picky when it comes to dereferencing iterators that are at the end.
+	Res* res = nullptr;
+	if (not mImpl->mResidues.empty())
+	{
+		res = mImpl->mResidues.data();
+		res += mImpl->mResidues.size();
+	}
+
+	return iterator(res);
 }
 
 SecondaryStructureType DSSP::operator()(const std::string& inAsymID, int inSeqID) const

src/Symmetry.cpp

@@ -24,14 +24,14 @@
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  */
 
-#include "cif++/Config.hpp"
-
 #include <atomic>
 #include <mutex>
 
 #include "cif++/Symmetry.hpp"
 #include "cif++/CifUtils.hpp"
 
+#include "SymOpTable_data.hpp"
+
 namespace mmcif
 {
 
@@ -40,8 +40,6 @@ namespace mmcif
 // for rotation numbers. So we created a table to map those.
 // Perhaps a bit over the top, but hey....
 
-#include "SymOpTable_data.cpp"
-
 // --------------------------------------------------------------------
 
 int GetSpacegroupNumber(std::string spacegroup)

src/TlsParser.cpp

@@ -24,8 +24,6 @@
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  */
 
-#include "cif++/Config.hpp"
-
 #include <boost/algorithm/string.hpp>
 
 #include "cif++/TlsParser.hpp"
@@ -65,7 +63,7 @@ struct TLSResidue
 	}
 };
 
-void DumpSelection(const std::vector<TLSResidue>& selected, int indentLevel)
+void DumpSelection(const std::vector<TLSResidue>& selected, std::size_t indentLevel)
 {
 	std::string indent(indentLevel * 2, ' ');
 	
@@ -243,7 +241,7 @@ struct TLSSelectionNot : public TLSSelection
 	TLSSelectionNot(TLSSelectionPtr selection)
 		: selection(selection.release()) {}
 	
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		selection->CollectResidues(db, residues, indentLevel + 1);
 		
@@ -264,7 +262,7 @@ struct TLSSelectionAll : public TLSSelection
 {
 	TLSSelectionAll() {}
 	
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		for (auto& r: residues)
 			r.selected = true;
@@ -282,7 +280,7 @@ struct TLSSelectionChain : public TLSSelectionAll
 	TLSSelectionChain(const std::string& chainID)
 		: m_chain(chainID) {}
 	
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		bool allChains = m_chain == "*";
 		
@@ -304,7 +302,7 @@ struct TLSSelectionResID : public TLSSelectionAll
 	TLSSelectionResID(int seqNr, char iCode)
 		: m_seq_nr(seqNr), m_icode(iCode) {}
 	
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		for (auto& r: residues)
 			r.selected = r.seqNr == m_seq_nr and r.iCode == m_icode;
@@ -325,7 +323,7 @@ struct TLSSelectionRangeSeq : public TLSSelectionAll
 	TLSSelectionRangeSeq(int first, int last)
 		: m_first(first), m_last(last) {}
 	
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		for (auto& r: residues)
 		{
@@ -348,7 +346,7 @@ struct TLSSelectionRangeID : public TLSSelectionAll
 	TLSSelectionRangeID(int first, int last, char icodeFirst = 0, char icodeLast = 0)
 		: m_first(first), m_last(last), m_icode_first(icodeFirst), m_icode_last(icodeLast) {}
 	
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		// need to do this per chain
 		std::set<std::string> chains;
@@ -395,7 +393,7 @@ struct TLSSelectionUnion : public TLSSelection
 	TLSSelectionUnion(TLSSelectionPtr& lhs, TLSSelectionPtr&& rhs)
 		: lhs(lhs.release()), rhs(rhs.release()) {}
 	
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		auto a = residues;
 		for_each(a.begin(), a.end(), [](auto& r) { r.selected = false; });
@@ -428,7 +426,7 @@ struct TLSSelectionIntersection : public TLSSelection
 	TLSSelectionIntersection(TLSSelectionPtr& lhs, TLSSelectionPtr&& rhs)
 		: lhs(lhs.release()), rhs(rhs.release()) {}
 	
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		auto a = residues;
 		for_each(a.begin(), a.end(), [](auto& r) { r.selected = false; });
@@ -459,7 +457,7 @@ struct TLSSelectionByName : public TLSSelectionAll
 	TLSSelectionByName(const std::string& resname)
 		: m_name(resname) {}
 
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		for (auto& r: residues)
 			r.selected = r.name == m_name;
@@ -480,7 +478,7 @@ struct TLSSelectionByElement : public TLSSelectionAll
 	TLSSelectionByElement(const std::string& element)
 		: m_element(element) {}
 
-	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, int indentLevel) const
+	virtual void CollectResidues(Datablock& db, std::vector<TLSResidue>& residues, std::size_t indentLevel) const
 	{
 		// rationale... We want to select residues only. So we select
 		// residues that have just a single atom of type m_element.
@@ -518,7 +516,7 @@ class TLSSelectionParserImpl
 
 	std::string				m_selection;
 	std::string::iterator	m_p, m_end;
-	int					m_lookahead;
+	int						m_lookahead = 0;
 	std::string				m_token;
 };
 

src/revision.hpp.in

@@ -0,0 +1,5 @@
+const char kRevision[] = R"(
+lib@PROJECT_NAME@-version: @PROJECT_VERSION@
+@BUILD_VERSION_STRING@
+Date: @BUILD_DATE_TIME@
+)";

test/HEM.cif

@@ -0,0 +1,253 @@
+data_HEM
+#
+
+_chem_comp.id                                   HEM
+_chem_comp.name                                 "PROTOPORPHYRIN IX CONTAINING FE"
+_chem_comp.type                                 NON-POLYMER
+_chem_comp.pdbx_type                            HETAIN
+_chem_comp.formula                              "C34 H32 Fe N4 O4"
+_chem_comp.mon_nstd_parent_comp_id              ?
+_chem_comp.pdbx_synonyms                        HEME
+_chem_comp.pdbx_formal_charge                   0
+_chem_comp.pdbx_initial_date                    1999-07-08
+_chem_comp.pdbx_modified_date                   2020-06-17
+_chem_comp.pdbx_ambiguous_flag                  Y
+_chem_comp.pdbx_release_status                  REL
+_chem_comp.pdbx_replaced_by                     ?
+_chem_comp.pdbx_replaces                        MHM
+_chem_comp.formula_weight                       616.487
+_chem_comp.one_letter_code                      ?
+_chem_comp.three_letter_code                    HEM
+_chem_comp.pdbx_model_coordinates_details       ?
+_chem_comp.pdbx_model_coordinates_missing_flag  N
+_chem_comp.pdbx_ideal_coordinates_details       Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag  N
+_chem_comp.pdbx_model_coordinates_db_code       3IA3
+_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
+HEM  CHA   CHA   C   0  1  N  N  N   2.748  -19.531  39.896  -2.161  -0.125   0.490  CHA   HEM   1  
+HEM  CHB   CHB   C   0  1  N  N  N   3.258  -17.744  35.477   1.458  -3.419   0.306  CHB   HEM   2  
+HEM  CHC   CHC   C   0  1  N  N  N   1.703  -21.900  33.637   4.701   0.169  -0.069  CHC   HEM   3  
+HEM  CHD   CHD   C   0  1  N  N  N   1.149  -23.677  38.059   1.075   3.460   0.018  CHD   HEM   4  
+HEM  C1A   C1A   C   0  1  Y  N  N   3.031  -18.673  38.872  -1.436  -1.305   0.380  C1A   HEM   5  
+HEM  C2A   C2A   C   0  1  Y  N  N   3.578  -17.325  39.013  -2.015  -2.587   0.320  C2A   HEM   6  
+HEM  C3A   C3A   C   0  1  Y  N  N   3.705  -16.820  37.785  -1.009  -3.500   0.270  C3A   HEM   7  
+HEM  C4A   C4A   C   0  1  Y  N  N   3.256  -17.863  36.862   0.216  -2.803   0.298  C4A   HEM   8  
+HEM  CMA   CMA   C   0  1  N  N  N   4.227  -15.469  37.393  -1.175  -4.996   0.197  CMA   HEM   9  
+HEM  CAA   CAA   C   0  1  N  N  N   3.945  -16.670  40.296  -3.490  -2.893   0.314  CAA   HEM  10  
+HEM  CBA   CBA   C   0  1  N  N  N   5.391  -17.138  40.581  -3.998  -2.926  -1.129  CBA   HEM  11  
+HEM  CGA   CGA   C   0  1  N  N  N   6.095  -16.663  41.825  -5.473  -3.232  -1.136  CGA   HEM  12  
+HEM  O1A   O1A   O   0  1  N  N  N   7.098  -15.928  41.683  -6.059  -3.405  -0.094  O1A   HEM  13  
+HEM  O2A   O2A   O   0  1  N  N  N   5.657  -17.040  42.940  -6.137  -3.311  -2.300  O2A   HEM  14  
+HEM  C1B   C1B   C   0  1  N  N  N   2.888  -18.698  34.579   2.664  -2.707   0.308  C1B   HEM  15  
+HEM  C2B   C2B   C   0  1  N  N  N   2.933  -18.535  33.146   3.937  -3.328   0.418  C2B   HEM  16  
+HEM  C3B   C3B   C   0  1  N  N  N   2.499  -19.716  32.632   4.874  -2.341   0.314  C3B   HEM  17  
+HEM  C4B   C4B   C   0  1  N  N  N   2.187  -20.580  33.743   4.117  -1.079   0.139  C4B   HEM  18  
+HEM  CMB   CMB   C   0  1  N  N  N   3.391  -17.290  32.422   4.203  -4.798   0.613  CMB   HEM  19  
+HEM  CAB   CAB   C   0  1  N  N  N   2.345  -20.140  31.217   6.339  -2.497   0.365  CAB   HEM  20  
+HEM  CBB   CBB   C   0  1  N  N  N   1.755  -19.492  30.233   6.935  -3.419  -0.385  CBB   HEM  21  
+HEM  C1C   C1C   C   0  1  Y  N  N   1.395  -22.786  34.659   3.964   1.345  -0.174  C1C   HEM  22  
+HEM  C2C   C2C   C   0  1  Y  N  N   0.854  -24.130  34.500   4.531   2.601  -0.445  C2C   HEM  23  
+HEM  C3C   C3C   C   0  1  Y  N  N   0.689  -24.626  35.757   3.510   3.536  -0.437  C3C   HEM  24  
+HEM  C4C   C4C   C   0  1  Y  N  N   1.139  -23.583  36.674   2.304   2.846  -0.139  C4C   HEM  25  
+HEM  CMC   CMC   C   0  1  N  N  N   0.550  -24.782  33.175   5.991   2.880  -0.697  CMC   HEM  26  
+HEM  CAC   CAC   C   0  1  N  N  N   0.164  -25.943  36.196   3.649   4.981  -0.692  CAC   HEM  27  
+HEM  CBC   CBC   C   0  1  N  N  N   0.498  -27.158  35.750   4.201   5.407  -1.823  CBC   HEM  28  
+HEM  C1D   C1D   C   0  1  N  N  N   1.550  -22.718  38.980  -0.102   2.753   0.298  C1D   HEM  29  
+HEM  C2D   C2D   C   0  1  N  N  N   1.513  -22.879  40.415  -1.382   3.388   0.641  C2D   HEM  30  
+HEM  C3D   C3D   C   0  1  N  N  N   1.951  -21.691  40.929  -2.283   2.389   0.774  C3D   HEM  31  
+HEM  C4D   C4D   C   0  1  N  N  N   2.277  -20.826  39.811  -1.561   1.137   0.511  C4D   HEM  32  
+HEM  CMD   CMD   C   0  1  N  N  N   1.055  -24.094  41.156  -1.639   4.863   0.811  CMD   HEM  33  
+HEM  CAD   CAD   C   0  1  N  N  N   2.048  -21.326  42.352  -3.741   2.532   1.123  CAD   HEM  34  
+HEM  CBD   CBD   C   0  1  N  N  N   0.741  -20.498  42.530  -4.573   2.563  -0.160  CBD   HEM  35  
+HEM  CGD   CGD   C   0  1  N  N  N   0.578  -19.987  43.892  -6.032   2.706   0.189  CGD   HEM  36  
+HEM  O1D   O1D   O   0  1  N  N  N   1.387  -19.103  44.303  -6.372   2.776   1.347  O1D   HEM  37  
+HEM  O2D   O2D   O   0  1  N  N  N  -0.401  -20.468  44.537  -6.954   2.755  -0.785  O2D   HEM  38  
+HEM  NA    NA    N   0  1  Y  N  N   2.863  -18.969  37.554  -0.068  -1.456   0.321  NA    HEM  39  
+HEM  NB    NB    N   0  1  N  N  N   2.439  -19.944  34.911   2.820  -1.386   0.207  NB    HEM  40  
+HEM  NC    NC    N   0  1  Y  N  N   1.537  -22.509  35.976   2.604   1.506  -0.033  NC    HEM  41  
+HEM  ND    ND    N   0  1  N  N  N   2.008  -21.465  38.663  -0.276   1.431   0.298  ND    HEM  42  
+HEM  FE    FE    FE  0  0  N  N  N   2.196  -20.749  36.814   1.010   0.157  -0.060  FE    HEM  43  
+HEM  HHB   HHB   H   0  1  N  N  N   3.587  -16.798  35.072   1.498  -4.508   0.309  HHB   HEM  44  
+HEM  HHC   HHC   H   0  1  N  N  N   1.553  -22.268  32.633   5.786   0.229  -0.153  HHC   HEM  45  
+HEM  HHD   HHD   H   0  1  N  N  N   0.802  -24.613  38.472   1.018   4.543  -0.083  HHD   HEM  46  
+HEM  HMA   HMA   H   0  1  N  N  N   5.316  -15.524  37.249  -1.220  -5.306  -0.847  HMA   HEM  47  
+HEM  HMAA  HMAA  H   0  0  N  N  N   3.749  -15.149  36.455  -0.328  -5.480   0.683  HMAA  HEM  48  
+HEM  HMAB  HMAB  H   0  0  N  N  N   3.998  -14.743  38.187  -2.097  -5.285   0.702  HMAB  HEM  49  
+HEM  HAA   HAA   H   0  1  N  N  N   3.905  -15.575  40.197  -3.662  -3.862   0.782  HAA   HEM  50  
+HEM  HAAA  HAAA  H   0  0  N  N  N   3.268  -16.991  41.102  -4.024  -2.121   0.869  HAAA  HEM  51  
+HEM  HBA   HBA   H   0  1  N  N  N   5.368  -18.237  40.627  -3.825  -1.956  -1.597  HBA   HEM  52  
+HEM  HBAA  HBAA  H   0  0  N  N  N   6.004  -16.819  39.725  -3.464  -3.697  -1.684  HBAA  HEM  53  
+HEM  HMB   HMB   H   0  1  N  N  N   3.319  -17.449  31.336   3.256  -5.336   0.660  HMB   HEM  54  
+HEM  HMBA  HMBA  H   0  0  N  N  N   2.753  -16.442  32.711   4.794  -5.175  -0.222  HMBA  HEM  55  
+HEM  HMBB  HMBB  H   0  0  N  N  N   4.435  -17.072  32.692   4.752  -4.948   1.543  HMBB  HEM  56  
+HEM  HAB   HAB   H   0  1  N  N  N   2.770  -21.100  30.963   6.927  -1.863   1.011  HAB   HEM  57  
+HEM  HBB   HBB   H   0  1  N  N  N   1.719  -19.927  29.245   7.994  -3.600  -0.277  HBB   HEM  58  
+HEM  HBBA  HBBA  H   0  0  N  N  N   1.308  -18.526  30.414   6.360  -3.987  -1.102  HBBA  HEM  59  
+HEM  HMC   HMC   H   0  1  N  N  N   0.153  -25.793  33.346   6.554   1.949  -0.639  HMC   HEM  60  
+HEM  HMCA  HMCA  H   0  0  N  N  N  -0.196  -24.182  32.634   6.110   3.316  -1.689  HMCA  HEM  61  
+HEM  HMCB  HMCB  H   0  0  N  N  N   1.472  -24.846  32.578   6.362   3.578   0.053  HMCB  HEM  62  
+HEM  HAC   HAC   H   0  1  N  N  N  -0.583  -25.916  36.975   3.303   5.694   0.042  HAC   HEM  63  
+HEM  HBC   HBC   H   0  1  N  N  N   0.027  -28.035  36.169   4.614   4.696  -2.523  HBC   HEM  64  
+HEM  HBCA  HBCA  H   0  0  N  N  N   1.239  -27.263  34.971   4.235   6.464  -2.043  HBCA  HEM  65  
+HEM  HMD   HMD   H   0  1  N  N  N   1.142  -23.919  42.238  -0.715   5.415   0.639  HMD   HEM  66  
+HEM  HMDA  HMDA  H   0  0  N  N  N   0.006  -24.304  40.902  -2.394   5.185   0.094  HMDA  HEM  67  
+HEM  HMDB  HMDB  H   0  0  N  N  N   1.680  -24.954  40.872  -1.994   5.055   1.824  HMDB  HEM  68  
+HEM  HAD   HAD   H   0  1  N  N  N   2.055  -22.216  42.999  -4.052   1.687   1.738  HAD   HEM  69  
+HEM  HADA  HADA  H   0  0  N  N  N   2.943  -20.719  42.554  -3.893   3.459   1.677  HADA  HEM  70  
+HEM  HBD   HBD   H   0  1  N  N  N   0.767  -19.646  41.835  -4.262   3.408  -0.775  HBD   HEM  71  
+HEM  HBDA  HBDA  H   0  0  N  N  N  -0.119  -21.141  42.290  -4.421   1.636  -0.714  HBDA  HEM  72  
+HEM  H2A   H2A   H   0  1  N  N  N   6.201  -16.682  43.632  -7.082  -3.510  -2.254  H2A   HEM  73  
+HEM  H2D   H2D   H   0  1  N  N  N  -0.445  -20.063  45.395  -7.877   2.847  -0.512  H2D   HEM  74  
+HEM  HHA   HHA   H   0  1  N  N  N   2.913  -19.150  40.893  -3.246  -0.188   0.567  HHA   HEM  75  
+#   #
+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
+HEM  CHA  C1A   SING  N  N   1  
+HEM  CHA  C4D   DOUB  N  N   2  
+HEM  CHA  HHA   SING  N  N   3  
+HEM  CHB  C4A   SING  N  N   4  
+HEM  CHB  C1B   DOUB  N  N   5  
+HEM  CHB  HHB   SING  N  N   6  
+HEM  CHC  C4B   SING  N  N   7  
+HEM  CHC  C1C   DOUB  N  N   8  
+HEM  CHC  HHC   SING  N  N   9  
+HEM  CHD  C4C   DOUB  N  N  10  
+HEM  CHD  C1D   SING  N  N  11  
+HEM  CHD  HHD   SING  N  N  12  
+HEM  C1A  C2A   DOUB  Y  N  13  
+HEM  C1A  NA    SING  Y  N  14  
+HEM  C2A  C3A   SING  Y  N  15  
+HEM  C2A  CAA   SING  N  N  16  
+HEM  C3A  C4A   DOUB  Y  N  17  
+HEM  C3A  CMA   SING  N  N  18  
+HEM  C4A  NA    SING  Y  N  19  
+HEM  CMA  HMA   SING  N  N  20  
+HEM  CMA  HMAA  SING  N  N  21  
+HEM  CMA  HMAB  SING  N  N  22  
+HEM  CAA  CBA   SING  N  N  23  
+HEM  CAA  HAA   SING  N  N  24  
+HEM  CAA  HAAA  SING  N  N  25  
+HEM  CBA  CGA   SING  N  N  26  
+HEM  CBA  HBA   SING  N  N  27  
+HEM  CBA  HBAA  SING  N  N  28  
+HEM  CGA  O1A   DOUB  N  N  29  
+HEM  CGA  O2A   SING  N  N  30  
+HEM  C1B  C2B   SING  N  N  31  
+HEM  C1B  NB    SING  N  N  32  
+HEM  C2B  C3B   DOUB  N  N  33  
+HEM  C2B  CMB   SING  N  N  34  
+HEM  C3B  C4B   SING  N  N  35  
+HEM  C3B  CAB   SING  N  N  36  
+HEM  C4B  NB    DOUB  N  N  37  
+HEM  CMB  HMB   SING  N  N  38  
+HEM  CMB  HMBA  SING  N  N  39  
+HEM  CMB  HMBB  SING  N  N  40  
+HEM  CAB  CBB   DOUB  N  N  41  
+HEM  CAB  HAB   SING  N  N  42  
+HEM  CBB  HBB   SING  N  N  43  
+HEM  CBB  HBBA  SING  N  N  44  
+HEM  C1C  C2C   SING  Y  N  45  
+HEM  C1C  NC    SING  Y  N  46  
+HEM  C2C  C3C   DOUB  Y  N  47  
+HEM  C2C  CMC   SING  N  N  48  
+HEM  C3C  C4C   SING  Y  N  49  
+HEM  C3C  CAC   SING  N  N  50  
+HEM  C4C  NC    SING  Y  N  51  
+HEM  CMC  HMC   SING  N  N  52  
+HEM  CMC  HMCA  SING  N  N  53  
+HEM  CMC  HMCB  SING  N  N  54  
+HEM  CAC  CBC   DOUB  N  N  55  
+HEM  CAC  HAC   SING  N  N  56  
+HEM  CBC  HBC   SING  N  N  57  
+HEM  CBC  HBCA  SING  N  N  58  
+HEM  C1D  C2D   SING  N  N  59  
+HEM  C1D  ND    DOUB  N  N  60  
+HEM  C2D  C3D   DOUB  N  N  61  
+HEM  C2D  CMD   SING  N  N  62  
+HEM  C3D  C4D   SING  N  N  63  
+HEM  C3D  CAD   SING  N  N  64  
+HEM  C4D  ND    SING  N  N  65  
+HEM  CMD  HMD   SING  N  N  66  
+HEM  CMD  HMDA  SING  N  N  67  
+HEM  CMD  HMDB  SING  N  N  68  
+HEM  CAD  CBD   SING  N  N  69  
+HEM  CAD  HAD   SING  N  N  70  
+HEM  CAD  HADA  SING  N  N  71  
+HEM  CBD  CGD   SING  N  N  72  
+HEM  CBD  HBD   SING  N  N  73  
+HEM  CBD  HBDA  SING  N  N  74  
+HEM  CGD  O1D   DOUB  N  N  75  
+HEM  CGD  O2D   SING  N  N  76  
+HEM  O2A  H2A   SING  N  N  77  
+HEM  O2D  H2D   SING  N  N  78  
+HEM  FE   NA    SING  N  N  79  
+HEM  FE   NB    SING  N  N  80  
+HEM  FE   NC    SING  N  N  81  
+HEM  FE   ND    SING  N  N  82  
+#   #
+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
+HEM  SMILES            ACDLabs               12.01  "C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O"  
+HEM  InChI             InChI                 1.03   "InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;"  
+HEM  InChIKey          InChI                 1.03   KABFMIBPWCXCRK-RGGAHWMASA-L  
+HEM  SMILES_CANONICAL  CACTVS                3.385  "CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C"  
+HEM  SMILES            CACTVS                3.385  "CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C"  
+HEM  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O"  
+HEM  SMILES            "OpenEye OEToolkits"  1.7.6  "Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O"  
+#   #
+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
+HEM  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid"  
+HEM  "SYSTEMATIC NAME"  ACDLabs               12.01  "[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron"  
+#   #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+HEM  "Create component"    1999-07-08  RCSB  
+HEM  "Other modification"  2016-01-20  RCSB  
+HEM  "Modify synonyms"     2020-06-05  PDBE  
+#
+_pdbx_chem_comp_synonyms.ordinal     1
+_pdbx_chem_comp_synonyms.comp_id     HEM
+_pdbx_chem_comp_synonyms.name        HEME
+_pdbx_chem_comp_synonyms.provenance  ?
+_pdbx_chem_comp_synonyms.type        ?
+##
+

test/REA.cif

@@ -0,0 +1,188 @@
+data_REA
+# 
+_chem_comp.id                                    REA 
+_chem_comp.name                                  "RETINOIC ACID" 
+_chem_comp.type                                  NON-POLYMER 
+_chem_comp.pdbx_type                             HETAIN 
+_chem_comp.formula                               "C20 H28 O2" 
+_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                    2016-10-18 
+_chem_comp.pdbx_ambiguous_flag                   N 
+_chem_comp.pdbx_release_status                   REL 
+_chem_comp.pdbx_replaced_by                      ? 
+_chem_comp.pdbx_replaces                         3KV 
+_chem_comp.formula_weight                        300.435 
+_chem_comp.one_letter_code                       ? 
+_chem_comp.three_letter_code                     REA 
+_chem_comp.pdbx_model_coordinates_details        ? 
+_chem_comp.pdbx_model_coordinates_missing_flag   N 
+_chem_comp.pdbx_ideal_coordinates_details        Corina 
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
+_chem_comp.pdbx_model_coordinates_db_code        1CBS 
+_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 
+REA C1   C1   C 0 1 N N N 21.972 29.831 16.739 -4.684 0.932  -0.497 C1   REA 1  
+REA C2   C2   C 0 1 N N N 20.921 30.524 15.841 -5.837 0.190  -1.176 C2   REA 2  
+REA C3   C3   C 0 1 N N N 20.245 29.635 14.848 -6.441 -0.798 -0.171 C3   REA 3  
+REA C4   C4   C 0 1 N N N 19.555 28.479 15.488 -5.418 -1.903 0.100  C4   REA 4  
+REA C5   C5   C 0 1 N N N 20.389 27.812 16.587 -4.082 -1.301 0.429  C5   REA 5  
+REA C6   C6   C 0 1 N N N 21.425 28.446 17.218 -3.756 -0.048 0.161  C6   REA 6  
+REA C7   C7   C 0 1 N N N 22.242 27.851 18.297 -2.457 0.396  0.516  C7   REA 7  
+REA C8   C8   C 0 1 N N N 21.868 26.977 19.240 -1.363 -0.229 0.007  C8   REA 8  
+REA C9   C9   C 0 1 N N N 22.705 26.434 20.286 -0.076 0.257  0.298  C9   REA 9  
+REA C10  C10  C 0 1 N N N 22.159 25.536 21.131 1.022  -0.370 -0.213 C10  REA 10 
+REA C11  C11  C 0 1 N N N 22.875 24.924 22.234 2.306  0.115  0.077  C11  REA 11 
+REA C12  C12  C 0 1 N N N 22.237 24.026 22.990 3.405  -0.513 -0.435 C12  REA 12 
+REA C13  C13  C 0 1 N N N 22.856 23.377 24.125 4.689  -0.028 -0.144 C13  REA 13 
+REA C14  C14  C 0 1 N N N 22.135 22.473 24.834 5.787  -0.655 -0.656 C14  REA 14 
+REA C15  C15  C 0 1 N N N 22.563 21.710 26.016 7.077  -0.265 -0.244 C15  REA 15 
+REA C16  C16  C 0 1 N N N 22.238 30.737 17.948 -5.246 1.886  0.559  C16  REA 16 
+REA C17  C17  C 0 1 N N N 23.292 29.620 15.948 -3.911 1.737  -1.544 C17  REA 17 
+REA C18  C18  C 0 1 N N N 19.791 26.449 16.947 -3.056 -2.175 1.103  C18  REA 18 
+REA C19  C19  C 0 1 N N N 24.181 26.841 20.385 0.090  1.471  1.175  C19  REA 19 
+REA C20  C20  C 0 1 N N N 24.303 23.747 24.489 4.855  1.186  0.733  C20  REA 20 
+REA O1   O1   O 0 1 N N N 23.640 21.075 25.978 7.210  0.553  0.648  O1   REA 21 
+REA O2   O2   O 0 1 N N N 21.840 21.712 27.037 8.166  -0.798 -0.840 O2   REA 22 
+REA H21  H21  H 0 1 N N N 20.147 30.955 16.494 -6.598 0.905  -1.490 H21  REA 23 
+REA H22  H22  H 0 1 N N N 21.425 31.330 15.288 -5.462 -0.353 -2.044 H22  REA 24 
+REA H31  H31  H 0 1 N N N 19.501 30.227 14.295 -6.673 -0.278 0.759  H31  REA 25 
+REA H32  H32  H 0 1 N N N 21.001 29.250 14.148 -7.349 -1.234 -0.586 H32  REA 26 
+REA H41  H41  H 0 1 N N N 18.613 28.835 15.931 -5.756 -2.511 0.938  H41  REA 27 
+REA H42  H42  H 0 1 N N N 19.335 27.730 14.713 -5.322 -2.531 -0.786 H42  REA 28 
+REA H7   H7   H 0 1 N N N 23.276 28.162 18.329 -2.337 1.230  1.191  H7   REA 29 
+REA H8   H8   H 0 1 N N N 20.840 26.645 19.217 -1.482 -1.100 -0.622 H8   REA 30 
+REA H10  H10  H 0 1 N N N 21.127 25.256 20.977 0.903  -1.241 -0.842 H10  REA 31 
+REA H11  H11  H 0 1 N N N 23.902 25.189 22.440 2.425  0.985  0.706  H11  REA 32 
+REA H12  H12  H 0 1 N N N 21.216 23.774 22.743 3.286  -1.383 -1.063 H12  REA 33 
+REA H14  H14  H 0 1 N N N 21.127 22.292 24.490 5.667  -1.451 -1.376 H14  REA 34 
+REA H161 H161 H 0 0 N N N 22.984 30.265 18.604 -5.802 1.316  1.303  H161 REA 35 
+REA H162 H162 H 0 0 N N N 22.618 31.709 17.601 -4.426 2.415  1.044  H162 REA 36 
+REA H163 H163 H 0 0 N N N 21.302 30.887 18.506 -5.911 2.605  0.081  H163 REA 37 
+REA H171 H171 H 0 0 N N N 24.033 29.127 16.595 -4.598 2.394  -2.077 H171 REA 38 
+REA H172 H172 H 0 0 N N N 23.095 28.989 15.069 -3.146 2.335  -1.050 H172 REA 39 
+REA H173 H173 H 0 0 N N N 23.683 30.595 15.620 -3.439 1.054  -2.251 H173 REA 40 
+REA H181 H181 H 0 0 N N N 20.397 25.979 17.736 -3.448 -3.187 1.201  H181 REA 41 
+REA H182 H182 H 0 0 N N N 18.761 26.584 17.308 -2.145 -2.194 0.503  H182 REA 42 
+REA H183 H183 H 0 0 N N N 19.786 25.804 16.056 -2.831 -1.775 2.092  H183 REA 43 
+REA H191 H191 H 0 0 N N N 24.647 26.327 21.238 0.171  1.159  2.216  H191 REA 44 
+REA H192 H192 H 0 0 N N N 24.702 26.559 19.458 0.993  2.008  0.885  H192 REA 45 
+REA H193 H193 H 0 0 N N N 24.252 27.929 20.529 -0.774 2.125  1.058  H193 REA 46 
+REA H201 H201 H 0 0 N N N 24.620 23.168 25.369 5.026  0.871  1.762  H201 REA 47 
+REA H202 H202 H 0 0 N N N 24.965 23.516 23.641 5.707  1.771  0.386  H202 REA 48 
+REA H203 H203 H 0 0 N N N 24.360 24.822 24.717 3.952  1.795  0.685  H203 REA 49 
+REA HO2  HO2  H 0 1 N N N 22.244 21.180 27.713 9.006  -0.469 -0.490 HO2  REA 50 
+# 
+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 
+REA C1  C2   SING N N 1  
+REA C1  C6   SING N N 2  
+REA C1  C16  SING N N 3  
+REA C1  C17  SING N N 4  
+REA C2  C3   SING N N 5  
+REA C2  H21  SING N N 6  
+REA C2  H22  SING N N 7  
+REA C3  C4   SING N N 8  
+REA C3  H31  SING N N 9  
+REA C3  H32  SING N N 10 
+REA C4  C5   SING N N 11 
+REA C4  H41  SING N N 12 
+REA C4  H42  SING N N 13 
+REA C5  C6   DOUB N N 14 
+REA C5  C18  SING N N 15 
+REA C6  C7   SING N N 16 
+REA C7  C8   DOUB N E 17 
+REA C7  H7   SING N N 18 
+REA C8  C9   SING N N 19 
+REA C8  H8   SING N N 20 
+REA C9  C10  DOUB N E 21 
+REA C9  C19  SING N N 22 
+REA C10 C11  SING N N 23 
+REA C10 H10  SING N N 24 
+REA C11 C12  DOUB N E 25 
+REA C11 H11  SING N N 26 
+REA C12 C13  SING N N 27 
+REA C12 H12  SING N N 28 
+REA C13 C14  DOUB N E 29 
+REA C13 C20  SING N N 30 
+REA C14 C15  SING N N 31 
+REA C14 H14  SING N N 32 
+REA C15 O1   DOUB N N 33 
+REA C15 O2   SING N N 34 
+REA C16 H161 SING N N 35 
+REA C16 H162 SING N N 36 
+REA C16 H163 SING N N 37 
+REA C17 H171 SING N N 38 
+REA C17 H172 SING N N 39 
+REA C17 H173 SING N N 40 
+REA C18 H181 SING N N 41 
+REA C18 H182 SING N N 42 
+REA C18 H183 SING N N 43 
+REA C19 H191 SING N N 44 
+REA C19 H192 SING N N 45 
+REA C19 H193 SING N N 46 
+REA C20 H201 SING N N 47 
+REA C20 H202 SING N N 48 
+REA C20 H203 SING N N 49 
+REA O2  HO2  SING N N 50 
+# 
+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 
+REA SMILES           ACDLabs              12.01 "C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C"                                                                                                     
+REA InChI            InChI                1.03  "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+" 
+REA InChIKey         InChI                1.03  SHGAZHPCJJPHSC-YCNIQYBTSA-N                                                                                                                           
+REA SMILES_CANONICAL CACTVS               3.385 "CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1"                                                                                                     
+REA SMILES           CACTVS               3.385 "CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1"                                                                                                          
+REA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C"                                                                                                   
+REA SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C"                                                                                                          
+# 
+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 
+REA "SYSTEMATIC NAME" ACDLabs              12.01 "retinoic acid"                                                                             
+REA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid" 
+# 
+loop_
+_pdbx_chem_comp_audit.comp_id 
+_pdbx_chem_comp_audit.action_type 
+_pdbx_chem_comp_audit.date 
+_pdbx_chem_comp_audit.processing_site 
+REA "Create component"   1999-07-08 RCSB 
+REA "Modify descriptor"  2011-06-04 RCSB 
+REA "Other modification" 2016-10-18 RCSB 
+# 

test/RXA.cif

@@ -0,0 +1,189 @@
+data_RXA
+# 
+_chem_comp.id                                    RXA 
+_chem_comp.name                                  "RENAMED RETINOIC ACID" 
+_chem_comp.type                                  NON-POLYMER 
+_chem_comp.pdbx_type                             HETAIN 
+_chem_comp.formula                               "C20 H28 O2" 
+_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                    2016-10-18 
+_chem_comp.pdbx_ambiguous_flag                   N 
+_chem_comp.pdbx_release_status                   REL 
+_chem_comp.pdbx_replaced_by                      ? 
+_chem_comp.pdbx_replaces                         3KV 
+_chem_comp.formula_weight                        300.435 
+_chem_comp.one_letter_code                       ? 
+_chem_comp.three_letter_code                     RXA 
+_chem_comp.pdbx_model_coordinates_details        ? 
+_chem_comp.pdbx_model_coordinates_missing_flag   N 
+_chem_comp.pdbx_ideal_coordinates_details        Corina 
+_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
+_chem_comp.pdbx_model_coordinates_db_code        1CBS 
+_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 
+RXA C1   C1   C 0 1 N N N 21.972 29.831 16.739 -4.684 0.932  -0.497 C1   RXA 1  
+RXA C2   C2   C 0 1 N N N 20.921 30.524 15.841 -5.837 0.190  -1.176 C2   RXA 2  
+RXA C3   C3   C 0 1 N N N 20.245 29.635 14.848 -6.441 -0.798 -0.171 C3   RXA 3  
+RXA C4   C4   C 0 1 N N N 19.555 28.479 15.488 -5.418 -1.903 0.100  C4   RXA 4  
+RXA C5   C5   C 0 1 N N N 20.389 27.812 16.587 -4.082 -1.301 0.429  C5   RXA 5  
+RXA C6   C6   C 0 1 N N N 21.425 28.446 17.218 -3.756 -0.048 0.161  C6   RXA 6  
+RXA C7   C7   C 0 1 N N N 22.242 27.851 18.297 -2.457 0.396  0.516  C7   RXA 7  
+RXA C8   C8   C 0 1 N N N 21.868 26.977 19.240 -1.363 -0.229 0.007  C8   RXA 8  
+RXA C9   C9   C 0 1 N N N 22.705 26.434 20.286 -0.076 0.257  0.298  C9   RXA 9  
+RXA C10  C10  C 0 1 N N N 22.159 25.536 21.131 1.022  -0.370 -0.213 C10  RXA 10 
+RXA C11  C11  C 0 1 N N N 22.875 24.924 22.234 2.306  0.115  0.077  C11  RXA 11 
+RXA C12  C12  C 0 1 N N N 22.237 24.026 22.990 3.405  -0.513 -0.435 C12  RXA 12 
+RXA C13  C13  C 0 1 N N N 22.856 23.377 24.125 4.689  -0.028 -0.144 C13  RXA 13 
+RXA C14  C14  C 0 1 N N N 22.135 22.473 24.834 5.787  -0.655 -0.656 C14  RXA 14 
+RXA C15  C15  C 0 1 N N N 22.563 21.710 26.016 7.077  -0.265 -0.244 C15  RXA 15 
+RXA C16  C16  C 0 1 N N N 22.238 30.737 17.948 -5.246 1.886  0.559  C16  RXA 16 
+RXA C17  C17  C 0 1 N N N 23.292 29.620 15.948 -3.911 1.737  -1.544 C17  RXA 17 
+RXA C18  C18  C 0 1 N N N 19.791 26.449 16.947 -3.056 -2.175 1.103  C18  RXA 18 
+RXA C19  C19  C 0 1 N N N 24.181 26.841 20.385 0.090  1.471  1.175  C19  RXA 19 
+RXA C20  C20  C 0 1 N N N 24.303 23.747 24.489 4.855  1.186  0.733  C20  RXA 20 
+RXA O1   O1   O 0 1 N N N 23.640 21.075 25.978 7.210  0.553  0.648  O1   RXA 21 
+RXA O2   O2   O 0 1 N N N 21.840 21.712 27.037 8.166  -0.798 -0.840 O2   RXA 22 
+RXA H21  H21  H 0 1 N N N 20.147 30.955 16.494 -6.598 0.905  -1.490 H21  RXA 23 
+RXA H22  H22  H 0 1 N N N 21.425 31.330 15.288 -5.462 -0.353 -2.044 H22  RXA 24 
+RXA H31  H31  H 0 1 N N N 19.501 30.227 14.295 -6.673 -0.278 0.759  H31  RXA 25 
+RXA H32  H32  H 0 1 N N N 21.001 29.250 14.148 -7.349 -1.234 -0.586 H32  RXA 26 
+RXA H41  H41  H 0 1 N N N 18.613 28.835 15.931 -5.756 -2.511 0.938  H41  RXA 27 
+RXA H42  H42  H 0 1 N N N 19.335 27.730 14.713 -5.322 -2.531 -0.786 H42  RXA 28 
+RXA H7   H7   H 0 1 N N N 23.276 28.162 18.329 -2.337 1.230  1.191  H7   RXA 29 
+RXA H8   H8   H 0 1 N N N 20.840 26.645 19.217 -1.482 -1.100 -0.622 H8   RXA 30 
+RXA H10  H10  H 0 1 N N N 21.127 25.256 20.977 0.903  -1.241 -0.842 H10  RXA 31 
+RXA H11  H11  H 0 1 N N N 23.902 25.189 22.440 2.425  0.985  0.706  H11  RXA 32 
+RXA H12  H12  H 0 1 N N N 21.216 23.774 22.743 3.286  -1.383 -1.063 H12  RXA 33 
+RXA H14  H14  H 0 1 N N N 21.127 22.292 24.490 5.667  -1.451 -1.376 H14  RXA 34 
+RXA H161 H161 H 0 0 N N N 22.984 30.265 18.604 -5.802 1.316  1.303  H161 RXA 35 
+RXA H162 H162 H 0 0 N N N 22.618 31.709 17.601 -4.426 2.415  1.044  H162 RXA 36 
+RXA H163 H163 H 0 0 N N N 21.302 30.887 18.506 -5.911 2.605  0.081  H163 RXA 37 
+RXA H171 H171 H 0 0 N N N 24.033 29.127 16.595 -4.598 2.394  -2.077 H171 RXA 38 
+RXA H172 H172 H 0 0 N N N 23.095 28.989 15.069 -3.146 2.335  -1.050 H172 RXA 39 
+RXA H173 H173 H 0 0 N N N 23.683 30.595 15.620 -3.439 1.054  -2.251 H173 RXA 40 
+RXA H181 H181 H 0 0 N N N 20.397 25.979 17.736 -3.448 -3.187 1.201  H181 RXA 41 
+RXA H182 H182 H 0 0 N N N 18.761 26.584 17.308 -2.145 -2.194 0.503  H182 RXA 42 
+RXA H183 H183 H 0 0 N N N 19.786 25.804 16.056 -2.831 -1.775 2.092  H183 RXA 43 
+RXA H191 H191 H 0 0 N N N 24.647 26.327 21.238 0.171  1.159  2.216  H191 RXA 44 
+RXA H192 H192 H 0 0 N N N 24.702 26.559 19.458 0.993  2.008  0.885  H192 RXA 45 
+RXA H193 H193 H 0 0 N N N 24.252 27.929 20.529 -0.774 2.125  1.058  H193 RXA 46 
+RXA H201 H201 H 0 0 N N N 24.620 23.168 25.369 5.026  0.871  1.762  H201 RXA 47 
+RXA H202 H202 H 0 0 N N N 24.965 23.516 23.641 5.707  1.771  0.386  H202 RXA 48 
+RXA H203 H203 H 0 0 N N N 24.360 24.822 24.717 3.952  1.795  0.685  H203 RXA 49 
+RXA HO2  HO2  H 0 1 N N N 22.244 21.180 27.713 9.006  -0.469 -0.490 HO2  RXA 50 
+# 
+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 
+RXA C1  C2   SING N N 1  
+RXA C1  C6   SING N N 2  
+RXA C1  C16  SING N N 3  
+RXA C1  C17  SING N N 4  
+RXA C2  C3   SING N N 5  
+RXA C2  H21  SING N N 6  
+RXA C2  H22  SING N N 7  
+RXA C3  C4   SING N N 8  
+RXA C3  H31  SING N N 9  
+RXA C3  H32  SING N N 10 
+RXA C4  C5   SING N N 11 
+RXA C4  H41  SING N N 12 
+RXA C4  H42  SING N N 13 
+RXA C5  C6   DOUB N N 14 
+RXA C5  C18  SING N N 15 
+RXA C6  C7   SING N N 16 
+RXA C7  C8   DOUB N E 17 
+RXA C7  H7   SING N N 18 
+RXA C8  C9   SING N N 19 
+RXA C8  H8   SING N N 20 
+RXA C9  C10  DOUB N E 21 
+RXA C9  C19  SING N N 22 
+RXA C10 C11  SING N N 23 
+RXA C10 H10  SING N N 24 
+RXA C11 C12  DOUB N E 25 
+RXA C11 H11  SING N N 26 
+RXA C12 C13  SING N N 27 
+RXA C12 H12  SING N N 28 
+RXA C13 C14  DOUB N E 29 
+RXA C13 C20  SING N N 30 
+RXA C14 C15  SING N N 31 
+RXA C14 H14  SING N N 32 
+RXA C15 O1   DOUB N N 33 
+RXA C15 O2   SING N N 34 
+RXA C16 H161 SING N N 35 
+RXA C16 H162 SING N N 36 
+RXA C16 H163 SING N N 37 
+RXA C17 H171 SING N N 38 
+RXA C17 H172 SING N N 39 
+RXA C17 H173 SING N N 40 
+RXA C18 H181 SING N N 41 
+RXA C18 H182 SING N N 42 
+RXA C18 H183 SING N N 43 
+RXA C19 H191 SING N N 44 
+RXA C19 H192 SING N N 45 
+RXA C19 H193 SING N N 46 
+RXA C20 H201 SING N N 47 
+RXA C20 H202 SING N N 48 
+RXA C20 H203 SING N N 49 
+RXA O2  HO2  SING N N 50 
+# 
+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 
+RXA SMILES           ACDLabs              12.01 "C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C"                                                                                                     
+RXA InChI            InChI                1.03  "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+" 
+RXA InChIKey         InChI                1.03  SHGAZHPCJJPHSC-YCNIQYBTSA-N                                                                                                                           
+RXA SMILES_CANONICAL CACTVS               3.385 "CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1"                                                                                                     
+RXA SMILES           CACTVS               3.385 "CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1"                                                                                                          
+RXA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C"                                                                                                   
+RXA SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C"                                                                                                          
+# 
+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 
+RXA "SYSTEMATIC NAME" ACDLabs              12.01 "retinoic acid"                                                                             
+RXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid" 
+# 
+loop_
+_pdbx_chem_comp_audit.comp_id 
+_pdbx_chem_comp_audit.action_type 
+_pdbx_chem_comp_audit.date 
+_pdbx_chem_comp_audit.processing_site 
+RXA "Create component"   1999-07-08 RCSB 
+RXA "Modify descriptor"  2011-06-04 RCSB 
+RXA "Other modification" 2016-10-18 RCSB 
+# 
+

test/UN_.cif

@@ -0,0 +1,152 @@
+#
+data_comp_list
+loop_
+_chem_comp.id
+_chem_comp.three_letter_code
+_chem_comp.name
+_chem_comp.group
+_chem_comp.number_atoms_all
+_chem_comp.number_atoms_nh
+_chem_comp.desc_level
+UN_     UN_     UN_NINE     L-peptide     13     6     .     
+#
+data_comp_UN_
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.type_energy
+_chem_comp_atom.charge
+_chem_comp_atom.x
+_chem_comp_atom.y
+_chem_comp_atom.z
+UN_     N       N       NT3     1       0.227       -1.259      0.452       
+UN_     H       H       H       0       0.069       -1.019      1.421       
+UN_     H2      H       H       0       1.104       -1.640      0.356       
+UN_     H3      H       H       0       -0.424      -1.909      0.174       
+UN_     CA      C       CH1     0       0.103       -0.030      -0.392      
+UN_     HA      H       H       0       0.160       -0.299      -1.339      
+UN_     CB      C       CH3     0       -1.244      0.625       -0.159      
+UN_     HB3     H       H       0       -1.857      -0.018      0.234       
+UN_     HB2     H       H       0       -1.605      0.932       -1.008      
+UN_     HB1     H       H       0       -1.150      1.385       0.442       
+UN_     C       C       C       0       1.270       0.922       -0.094      
+UN_     O       O       O       0       2.008       1.323       -0.994      
+UN_     OXT     O       OC      -1      1.498       1.305       1.054       
+
+loop_
+_chem_comp_tree.comp_id
+_chem_comp_tree.atom_id
+_chem_comp_tree.atom_back
+_chem_comp_tree.atom_forward
+_chem_comp_tree.connect_type
+ UN_      N      n/a    CA     START
+ UN_      H      N      .      .
+ UN_      H2     N      .      .
+ UN_      H3     N      .      .
+ UN_      CA     N      C      .
+ UN_      HA     CA     .      .
+ UN_      CB     CA     HB3    .
+ UN_      HB1    CB     .      .
+ UN_      HB2    CB     .      .
+ UN_      HB3    CB     .      .
+ UN_      C      CA     .      END
+ UN_      O      C      .      .
+ UN_      OXT      C      .      .
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.type
+_chem_comp_bond.aromatic
+_chem_comp_bond.value_dist
+_chem_comp_bond.value_dist_esd
+UN_          CB          CA      SINGLE       n     1.509   0.014
+UN_          CA           C      SINGLE       n     1.533   0.011
+UN_           C           O      DOUBLE       n     1.247   0.019
+UN_           C         OXT      SINGLE       n     1.247   0.019
+UN_          CA           N      SINGLE       n     1.482   0.010
+UN_          CB         HB3      SINGLE       n     0.972   0.015
+UN_          CB         HB2      SINGLE       n     0.972   0.015
+UN_          CB         HB1      SINGLE       n     0.972   0.015
+UN_          CA          HA      SINGLE       n     0.986   0.020
+UN_           N           H      SINGLE       n     0.911   0.020
+UN_           N          H2      SINGLE       n     0.911   0.020
+UN_           N          H3      SINGLE       n     0.911   0.020
+loop_
+_chem_comp_angle.comp_id
+_chem_comp_angle.atom_id_1
+_chem_comp_angle.atom_id_2
+_chem_comp_angle.atom_id_3
+_chem_comp_angle.value_angle
+_chem_comp_angle.value_angle_esd
+UN_          CA          CB         HB3     109.546    1.50
+UN_          CA          CB         HB2     109.546    1.50
+UN_          CA          CB         HB1     109.546    1.50
+UN_         HB3          CB         HB2     109.386    1.50
+UN_         HB3          CB         HB1     109.386    1.50
+UN_         HB2          CB         HB1     109.386    1.50
+UN_          CB          CA           C     111.490    1.50
+UN_          CB          CA           N     109.912    1.50
+UN_          CB          CA          HA     108.878    1.50
+UN_           C          CA           N     109.627    1.50
+UN_           C          CA          HA     108.541    1.50
+UN_           N          CA          HA     108.529    1.50
+UN_          CA           C           O     117.159    1.57
+UN_          CA           C         OXT     117.159    1.57
+UN_           O           C         OXT     125.683    1.50
+UN_          CA           N           H     109.643    1.50
+UN_          CA           N          H2     109.643    1.50
+UN_          CA           N          H3     109.643    1.50
+UN_           H           N          H2     109.028    2.41
+UN_           H           N          H3     109.028    2.41
+UN_          H2           N          H3     109.028    2.41
+loop_
+_chem_comp_tor.comp_id
+_chem_comp_tor.id
+_chem_comp_tor.atom_id_1
+_chem_comp_tor.atom_id_2
+_chem_comp_tor.atom_id_3
+_chem_comp_tor.atom_id_4
+_chem_comp_tor.value_angle
+_chem_comp_tor.value_angle_esd
+_chem_comp_tor.period
+ UN_      hh1      N      CA     CB     HB3       60.000   15.000   3
+UN_             sp2_sp3_1           O           C          CA          CB       0.000   10.00     6
+UN_            sp3_sp3_10          CB          CA           N           H     180.000   10.00     3
+loop_
+_chem_comp_chir.comp_id
+_chem_comp_chir.id
+_chem_comp_chir.atom_id_centre
+_chem_comp_chir.atom_id_1
+_chem_comp_chir.atom_id_2
+_chem_comp_chir.atom_id_3
+_chem_comp_chir.volume_sign
+UN_    chir_1    CA    N    C    CB    positive
+loop_
+_chem_comp_plane_atom.comp_id
+_chem_comp_plane_atom.plane_id
+_chem_comp_plane_atom.atom_id
+_chem_comp_plane_atom.dist_esd
+UN_    plan-1           C   0.020
+UN_    plan-1          CA   0.020
+UN_    plan-1           O   0.020
+UN_    plan-1         OXT   0.020
+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
+UN_ SMILES           ACDLabs              10.04 "O=C(O)C(N)C"
+UN_ SMILES_CANONICAL CACTVS               3.341 "C[C@H](N)C(O)=O"
+UN_ SMILES           CACTVS               3.341 "C[CH](N)C(O)=O"
+UN_ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N"
+UN_ SMILES           "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N"
+UN_ InChI            InChI                1.03  "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"
+UN_ InChIKey         InChI                1.03  QNAYBMKLOCPYGJ-REOHCLBHSA-N
+UN_ ?                acedrg               195         "dictionary generator"                  
+UN_ ?                acedrg_database      11          "data source"                           
+UN_ ?                rdkit                2017.03.2   "Chemoinformatics tool"
+UN_ ?                refmac5              5.8.0189    "optimization tool"                     

test/pdb2cif-test.cpp

@@ -0,0 +1,57 @@
+#include "../include/cif++/Cif++.hpp"
+#include "../include/cif++/PDB2Cif.hpp"
+
+#include <iostream>
+#include <fstream>
+
+#include <boost/program_options.hpp>
+
+// #include "pdb2cif.h"
+
+namespace po = boost::program_options;
+
+int main(int argc, char* argv[])
+{
+	using namespace std::literals;
+
+	po::options_description desc("pdb2cif-test options");
+	desc.add_options()
+		("input,i",		po::value<std::string>(),	"Input file")
+		("help,h",									"Display help message")
+		("version",									"Print version")
+		("verbose,v",								"Verbose output")
+		("debug,d",		po::value<int>(),			"Debug level (for even more verbose output)");
+
+	po::positional_options_description p;
+	p.add("input", 1);
+	
+	po::variables_map vm;
+	po::store(po::command_line_parser(argc, argv).options(desc).positional(p).run(), vm);
+	po::notify(vm);
+
+	if (vm.count("version"))
+	{
+		std::cout << argv[0] << " version " PACKAGE_VERSION << std::endl;
+		exit(0);
+	}
+
+	if (vm.count("help") or vm.count("input") == 0)
+	{
+		std::cerr << desc << std::endl;
+		exit(1);
+	}
+
+	cif::VERBOSE = vm.count("verbose") != 0;
+	if (vm.count("debug"))
+		cif::VERBOSE = vm["debug"].as<int>();
+	
+	std::ifstream is(vm["input"].as<std::string>());
+	if (not is.is_open())
+		throw std::runtime_error("Could not open file " + vm["input"].as<std::string>());
+	
+	cif::File f;
+	ReadPDBFile(is, f);
+	f.save(std::cout);
+	
+	return 0;	
+}

test/rename-compound-test.cpp

@@ -0,0 +1,46 @@
+#include "../include/cif++/Cif++.hpp"
+#include "../include/cif++/PDB2Cif.hpp"
+#include "../include/cif++/Structure.hpp"
+
+#include <iostream>
+#include <fstream>
+
+#include <boost/program_options.hpp>
+
+namespace po = boost::program_options;
+
+int main(int argc, char* argv[])
+{
+	cif::VERBOSE = 3;
+
+	try
+	{
+		std::filesystem::path testdir = std::filesystem::current_path();
+
+		if (argc == 3)
+			testdir = argv[2];
+
+		if (std::filesystem::exists(testdir / ".."/"data"/"ccd-subset.cif"))
+			cif::addFileResource("components.cif", testdir / ".."/"data"/"ccd-subset.cif");
+
+		mmcif::CompoundFactory::instance().pushDictionary(testdir / "REA.cif");
+		mmcif::CompoundFactory::instance().pushDictionary(testdir / "RXA.cif");
+
+		mmcif::File f(testdir / ".."/"examples"/"1cbs.cif.gz");
+		mmcif::Structure structure(f);
+
+		auto &res = structure.getResidue("B", "REA");
+		structure.changeResidue(res, "RXA", {});
+
+		structure.cleanupEmptyCategories();
+
+		f.file().save(std::cout);
+	}
+	catch (const std::exception& e)
+	{
+		std::cerr << e.what() << std::endl;
+		exit(1);
+	}
+	
+	return 0;	
+}

test/structure-test.cpp

@@ -0,0 +1,184 @@
+/*-
+ * SPDX-License-Identifier: BSD-2-Clause
+ * 
+ * Copyright (c) 2021 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.
+ */
+
+#define BOOST_TEST_ALTERNATIVE_INIT_API
+#include <boost/test/included/unit_test.hpp>
+
+#include <stdexcept>
+
+#include "cif++/Cif++.hpp"
+#include "cif++/Structure.hpp"
+
+// --------------------------------------------------------------------
+
+cif::File operator""_cf(const char* text, size_t length)
+{
+    struct membuf : public std::streambuf
+    {
+        membuf(char* text, size_t length)
+        {
+            this->setg(text, text, text + length);
+        }
+    } buffer(const_cast<char*>(text), length);
+
+    std::istream is(&buffer);
+    return cif::File(is);
+}
+
+// --------------------------------------------------------------------
+
+std::filesystem::path gTestDir = std::filesystem::current_path();
+
+bool init_unit_test()
+{
+    cif::VERBOSE = 1;
+
+	// not a test, just initialize test dir
+	if (boost::unit_test::framework::master_test_suite().argc == 2)
+		gTestDir = boost::unit_test::framework::master_test_suite().argv[1];
+
+	// do this now, avoids the need for installing
+	cif::addFileResource("mmcif_pdbx_v50.dic", gTestDir / ".." / "rsrc" / "mmcif_pdbx_v50.dic");
+
+	// initialize CCD location
+	cif::addFileResource("components.cif", gTestDir / ".." / "data" / "ccd-subset.cif");
+
+	mmcif::CompoundFactory::instance().pushDictionary(gTestDir / "HEM.cif");
+
+	return true;
+}
+
+// --------------------------------------------------------------------
+
+BOOST_AUTO_TEST_CASE(create_nonpoly_1)
+{
+    cif::VERBOSE = 1;
+
+	// do this now, avoids the need for installing
+	cif::addFileResource("mmcif_pdbx_v50.dic", "../rsrc/mmcif_pdbx_v50.dic");
+
+	mmcif::File file;
+	file.file().loadDictionary("mmcif_pdbx_v50.dic");
+	file.createDatablock("TEST");	// create a datablock
+	
+	mmcif::Structure structure(file);
+
+	std::string entity_id = structure.createNonPolyEntity("HEM");
+
+	auto atoms = R"(
+data_HEM
+loop_
+_atom_site.group_PDB
+_atom_site.type_symbol
+_atom_site.label_atom_id
+_atom_site.label_alt_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
+HETATM C  CHA . ? -5.248  39.769 -0.250  1.00 7.67  ?
+HETATM C  CHB . ? -3.774  36.790 3.280   1.00 7.05  ?
+HETATM C  CHC . ? -2.879  33.328 0.013   1.00 7.69  ?
+HETATM C  CHD . ? -4.342  36.262 -3.536  1.00 8.00  ?
+# that's enough to test with
+)"_cf;
+
+	auto &hem_data = atoms["HEM"];
+	auto &atom_site = hem_data["atom_site"];
+
+	auto hem_atoms = atom_site.rows();
+	std::vector<mmcif::Atom> atom_data;
+	for (auto &hem_atom: hem_atoms)
+		atom_data.emplace_back(hem_data, hem_atom);
+
+	structure.createNonpoly(entity_id, atom_data);
+
+	auto expected = R"(
+data_TEST
+#
+loop_
+_atom_site.id
+_atom_site.auth_asym_id
+_atom_site.label_alt_id
+_atom_site.label_asym_id
+_atom_site.label_atom_id
+_atom_site.label_comp_id
+_atom_site.label_entity_id
+_atom_site.label_seq_id
+_atom_site.type_symbol
+_atom_site.group_PDB
+_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_atom_id
+_atom_site.pdbx_PDB_model_num
+1 A ? A CHA HEM 1 . C HETATM ? -5.248 39.769 -0.250 1.00 7.67 ? ? HEM CHA 1
+2 A ? A CHB HEM 1 . C HETATM ? -3.774 36.790 3.280  1.00 7.05 ? ? HEM CHB 1
+3 A ? A CHC HEM 1 . C HETATM ? -2.879 33.328 0.013  1.00 7.69 ? ? HEM CHC 1
+4 A ? A CHD HEM 1 . C HETATM ? -4.342 36.262 -3.536 1.00 8.00 ? ? HEM CHD 1
+#
+_chem_comp.id               HEM
+_chem_comp.type             NON-POLYMER
+_chem_comp.name             'PROTOPORPHYRIN IX CONTAINING FE'
+_chem_comp.formula          'C34 H32 Fe N4 O4'
+_chem_comp.formula_weight   616.487000
+#
+_pdbx_entity_nonpoly.entity_id   1
+_pdbx_entity_nonpoly.name        'PROTOPORPHYRIN IX CONTAINING FE'
+_pdbx_entity_nonpoly.comp_id     HEM
+#
+_entity.id                 1
+_entity.type               non-polymer
+_entity.pdbx_description   'PROTOPORPHYRIN IX CONTAINING FE'
+_entity.formula_weight     616.487000
+#
+_struct_asym.id                            A
+_struct_asym.entity_id                     1
+_struct_asym.pdbx_blank_PDB_chainid_flag   N
+_struct_asym.pdbx_modified                 N
+_struct_asym.details                       ?
+#
+)"_cf;
+
+	expected.loadDictionary("mmcif_pdbx_v50.dic");
+
+	if (not (expected.firstDatablock() == structure.getFile().data()))
+	{
+		BOOST_TEST(false);
+		std::cout << expected.firstDatablock() << std::endl
+				<< std::endl
+				<< structure.getFile().data() << std::endl;
+	}
+}

test/unit-test.cpp

@@ -24,13 +24,17 @@
  * SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
  */
 
-#define BOOST_TEST_MODULE LibCifPP_Test
+#define BOOST_TEST_ALTERNATIVE_INIT_API
+// #define BOOST_TEST_MODULE LibCifPP_Test
 #include <boost/test/included/unit_test.hpp>
 
 #include <stdexcept>
 
 // #include "cif++/DistanceMap.hpp"
 #include "cif++/Cif++.hpp"
+#include "cif++/BondMap.hpp"
+
+std::filesystem::path gTestDir = std::filesystem::current_path();	// filled in first test
 
 // --------------------------------------------------------------------
 
@@ -50,10 +54,27 @@ cif::File operator""_cf(const char* text, size_t length)
 
 // --------------------------------------------------------------------
 
-BOOST_AUTO_TEST_CASE(ut1)
+bool init_unit_test()
 {
     cif::VERBOSE = 1;
 
+	// not a test, just initialize test dir
+	if (boost::unit_test::framework::master_test_suite().argc == 2)
+		gTestDir = boost::unit_test::framework::master_test_suite().argv[1];
+
+	// do this now, avoids the need for installing
+	cif::addFileResource("mmcif_pdbx_v50.dic", gTestDir / ".." / "rsrc" / "mmcif_pdbx_v50.dic");
+
+	// initialize CCD location
+	cif::addFileResource("components.cif", gTestDir / ".." / "data" / "ccd-subset.cif");
+
+	return true;
+}
+
+// --------------------------------------------------------------------
+
+BOOST_AUTO_TEST_CASE(ut1)
+{
     // using namespace mmcif;
 
     auto f = R"(data_TEST
@@ -1154,7 +1175,7 @@ _test.name
 
     // query tests
 
-    for (const auto& [id, name]: db["test"].rows<int, std::optional<std::string>>({ "id", "name" }))
+    for (const auto& [id, name]: db["test"].rows<int, std::optional<std::string>>("id", "name"))
     {
         switch (id)
         {
@@ -1189,7 +1210,7 @@ _test.name
     auto& db = f.firstDatablock();
 
     // query tests
-    for (const auto& [id, name]: db["test"].find<int, std::optional<std::string>>(cif::All(), { "id", "name" }))
+    for (const auto& [id, name]: db["test"].find<int, std::optional<std::string>>(cif::All(), "id", "name"))
     {
         switch (id)
         {
@@ -1203,8 +1224,467 @@ _test.name
         }
     }
 
-    const auto& [id, name] = db["test"].find1<int, std::string>(cif::Key("id") == 1, { "id", "name" });
+    const auto& [id, name] = db["test"].find1<int, std::string>(cif::Key("id") == 1, "id", "name");
 
     BOOST_CHECK(id == 1);
     BOOST_CHECK(name == "aap");
 }
+
+// --------------------------------------------------------------------
+// rename test
+
+BOOST_AUTO_TEST_CASE(r1)
+{
+	/*
+		Rationale:
+
+		The pdbx_mmcif dictionary contains inconsistent child-parent relations. E.g. atom_site is parent
+		of pdbx_nonpoly_scheme which itself is a parent of pdbx_entity_nonpoly. If I want to rename a residue
+		I cannot update pdbx_nonpoly_scheme since changing a parent changes children, but not vice versa.
+
+		But if I change the comp_id in atom_site, the pdbx_nonpoly_scheme is update, that's good, and then
+		pdbx_entity_nonpoly is updated and that's bad.
+		
+		The idea is now that if we update a parent and a child that must change as well, we first check
+		if there are more parents of this child that will not change. In that case we have to split the
+		child into two, one with the new value and one with the old. We then of course have to split all
+		children of this split row that are direct children.
+	*/
+
+    const char dict[] = R"(
+data_test_dict.dic
+    _datablock.id	test_dict.dic
+    _datablock.description
+;
+    A test dictionary
+;
+    _dictionary.title           test_dict.dic
+    _dictionary.datablock_id    test_dict.dic
+    _dictionary.version         1.0
+
+     loop_
+    _item_type_list.code
+    _item_type_list.primitive_code
+    _item_type_list.construct
+               code      char
+               '[][_,.;:"&<>()/\{}'`~!@#$%A-Za-z0-9*|+-]*'
+
+               text      char
+               '[][ \n\t()_,.;:"&<>/\{}'`~!@#$%?+=*A-Za-z0-9|^-]*'
+
+               int       numb
+               '[+-]?[0-9]+'
+
+save_cat_1
+    _category.description     'A simple test category'
+    _category.id              cat_1
+    _category.mandatory_code  no
+    _category_key.name        '_cat_1.id'
+    save_
+
+save__cat_1.id
+    _item.name                '_cat_1.id'
+    _item.category_id         cat_1
+    _item.mandatory_code      yes
+    _item_linked.child_name   '_cat_2.parent_id'
+    _item_linked.parent_name  '_cat_1.id'
+    _item_type.code           int
+    save_
+
+save__cat_1.name
+    _item.name                '_cat_1.name'
+    _item.category_id         cat_1
+    _item.mandatory_code      yes
+    _item_type.code           code
+    save_
+
+save__cat_1.desc
+    _item.name                '_cat_1.desc'
+    _item.category_id         cat_1
+    _item.mandatory_code      yes
+    _item_type.code           text
+    save_
+
+save_cat_2
+    _category.description     'A second simple test category'
+    _category.id              cat_2
+    _category.mandatory_code  no
+    _category_key.name        '_cat_2.id'
+    save_
+
+save__cat_2.id
+    _item.name                '_cat_2.id'
+    _item.category_id         cat_2
+    _item.mandatory_code      yes
+    _item_type.code           int
+    save_
+
+save__cat_2.name
+    _item.name                '_cat_2.name'
+    _item.category_id         cat_2
+    _item.mandatory_code      yes
+    _item_type.code           code
+    save_
+
+save__cat_2.num
+    _item.name                '_cat_2.num'
+    _item.category_id         cat_2
+    _item.mandatory_code      yes
+    _item_type.code           int
+    save_
+
+save__cat_2.desc
+    _item.name                '_cat_2.desc'
+    _item.category_id         cat_2
+    _item.mandatory_code      yes
+    _item_type.code           text
+    save_
+
+save_cat_3
+    _category.description     'A third simple test category'
+    _category.id              cat_3
+    _category.mandatory_code  no
+    _category_key.name        '_cat_3.id'
+    save_
+
+save__cat_3.id
+    _item.name                '_cat_3.id'
+    _item.category_id         cat_3
+    _item.mandatory_code      yes
+    _item_type.code           int
+    save_
+
+save__cat_3.name
+    _item.name                '_cat_3.name'
+    _item.category_id         cat_3
+    _item.mandatory_code      yes
+    _item_type.code           code
+    save_
+
+save__cat_3.num
+    _item.name                '_cat_3.num'
+    _item.category_id         cat_3
+    _item.mandatory_code      yes
+    _item_type.code           int
+    save_
+
+loop_
+_pdbx_item_linked_group_list.child_category_id
+_pdbx_item_linked_group_list.link_group_id
+_pdbx_item_linked_group_list.child_name
+_pdbx_item_linked_group_list.parent_name
+_pdbx_item_linked_group_list.parent_category_id
+cat_1 1 '_cat_1.name' '_cat_2.name' cat_2
+cat_2 1 '_cat_2.name' '_cat_3.name' cat_3
+cat_2 1 '_cat_2.num'  '_cat_3.num'  cat_3
+
+    )";
+
+    struct membuf : public std::streambuf
+    {
+        membuf(char* text, size_t length)
+        {
+            this->setg(text, text, text + length);
+        }
+    } buffer(const_cast<char*>(dict), sizeof(dict) - 1);
+
+    std::istream is_dict(&buffer);
+
+    cif::File f;
+    f.loadDictionary(is_dict);
+
+    // --------------------------------------------------------------------
+
+    const char data[] = R"(
+data_test
+loop_
+_cat_1.id
+_cat_1.name
+_cat_1.desc
+1 aap  Aap
+2 noot Noot
+3 mies Mies
+
+loop_
+_cat_2.id
+_cat_2.name
+_cat_2.num
+_cat_2.desc
+1 aap  1 'Een dier'
+2 aap  2 'Een andere aap'
+3 noot 1 'walnoot bijvoorbeeld'
+
+loop_
+_cat_3.id
+_cat_3.name
+_cat_3.num
+1 aap 1
+2 aap 2
+    )";   
+
+	using namespace cif::literals;
+
+    struct data_membuf : public std::streambuf
+    {
+        data_membuf(char* text, 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);
+
+    auto& cat1 = f.firstDatablock()["cat_1"];
+    auto& cat2 = f.firstDatablock()["cat_2"];
+	auto& cat3 = f.firstDatablock()["cat_3"];
+
+	cat3.update_value("name"_key == "aap" and "num"_key == 1, "name", "aapje");
+
+	BOOST_CHECK(cat3.size() == 2);
+	
+	{
+		int id, num;
+		std::string name;
+		cif::tie(id, name, num) = cat3.front().get("id", "name", "num");
+		BOOST_CHECK(id == 1);
+		BOOST_CHECK(num == 1);
+		BOOST_CHECK(name == "aapje");
+
+		cif::tie(id, name, num) = cat3.back().get("id", "name", "num");
+		BOOST_CHECK(id == 2);
+		BOOST_CHECK(num == 2);
+		BOOST_CHECK(name == "aap");
+	}
+	
+	int i = 0;	
+	for (const auto &[id, name, num, desc]: cat2.rows<int,std::string,int,std::string>("id", "name", "num", "desc"))
+	{
+		switch (++i)
+		{
+			case 1:
+				BOOST_CHECK(id == 1);
+				BOOST_CHECK(num == 1);
+				BOOST_CHECK(name == "aapje");
+				BOOST_CHECK(desc == "Een dier");
+				break;
+
+			case 2:
+				BOOST_CHECK(id == 2);
+				BOOST_CHECK(num == 2);
+				BOOST_CHECK(name == "aap");
+				BOOST_CHECK(desc == "Een andere aap");
+				break;
+
+			case 3:
+				BOOST_CHECK(id == 3);
+				BOOST_CHECK(num == 1);
+				BOOST_CHECK(name == "noot");
+				BOOST_CHECK(desc == "walnoot bijvoorbeeld");
+				break;
+			
+			default:
+				BOOST_FAIL("Unexpected record");
+		}
+	}
+
+	BOOST_CHECK(cat1.size() == 4);
+	i = 0;
+	for (const auto &[id, name, desc]: cat1.rows<int,std::string,std::string>("id", "name", "desc"))
+	{
+		switch (++i)
+		{
+			case 1:
+				BOOST_CHECK(id == 1);
+				BOOST_CHECK(name == "aapje");
+				BOOST_CHECK(desc == "Aap");
+				break;
+
+			case 2:
+				BOOST_CHECK(id == 2);
+				BOOST_CHECK(name == "noot");
+				BOOST_CHECK(desc == "Noot");
+				break;
+
+			case 3:
+				BOOST_CHECK(id == 3);
+				BOOST_CHECK(name == "mies");
+				BOOST_CHECK(desc == "Mies");
+				break;
+			
+			case 4:
+				BOOST_CHECK(id == 4);
+				BOOST_CHECK(name == "aap");
+				BOOST_CHECK(desc == "Aap");
+				break;
+			
+			default:
+				BOOST_FAIL("Unexpected record");
+		}
+	}
+
+	f.save(std::cout);
+}
+
+// --------------------------------------------------------------------
+
+BOOST_AUTO_TEST_CASE(bondmap_1)
+{
+    cif::VERBOSE = 2;
+
+	// sections taken from CCD compounds.cif
+	auto components = R"(
+data_ASN
+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
+ASN N   CA   SING N N 1
+ASN N   H    SING N N 2
+ASN N   H2   SING N N 3
+ASN CA  C    SING N N 4
+ASN CA  CB   SING N N 5
+ASN CA  HA   SING N N 6
+ASN C   O    DOUB N N 7
+ASN C   OXT  SING N N 8
+ASN CB  CG   SING N N 9
+ASN CB  HB2  SING N N 10
+ASN CB  HB3  SING N N 11
+ASN CG  OD1  DOUB N N 12
+ASN CG  ND2  SING N N 13
+ASN ND2 HD21 SING N N 14
+ASN ND2 HD22 SING N N 15
+ASN OXT HXT  SING N N 16
+data_PHE
+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
+PHE N   CA  SING N N 1
+PHE N   H   SING N N 2
+PHE N   H2  SING N N 3
+PHE CA  C   SING N N 4
+PHE CA  CB  SING N N 5
+PHE CA  HA  SING N N 6
+PHE C   O   DOUB N N 7
+PHE C   OXT SING N N 8
+PHE CB  CG  SING N N 9
+PHE CB  HB2 SING N N 10
+PHE CB  HB3 SING N N 11
+PHE CG  CD1 DOUB Y N 12
+PHE CG  CD2 SING Y N 13
+PHE CD1 CE1 SING Y N 14
+PHE CD1 HD1 SING N N 15
+PHE CD2 CE2 DOUB Y N 16
+PHE CD2 HD2 SING N N 17
+PHE CE1 CZ  DOUB Y N 18
+PHE CE1 HE1 SING N N 19
+PHE CE2 CZ  SING Y N 20
+PHE CE2 HE2 SING N N 21
+PHE CZ  HZ  SING N N 22
+PHE OXT HXT SING N N 23
+data_PRO
+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
+PRO N   CA  SING N N 1
+PRO N   CD  SING N N 2
+PRO N   H   SING N N 3
+PRO CA  C   SING N N 4
+PRO CA  CB  SING N N 5
+PRO CA  HA  SING N N 6
+PRO C   O   DOUB N N 7
+PRO C   OXT SING N N 8
+PRO CB  CG  SING N N 9
+PRO CB  HB2 SING N N 10
+PRO CB  HB3 SING N N 11
+PRO CG  CD  SING N N 12
+PRO CG  HG2 SING N N 13
+PRO CG  HG3 SING N N 14
+PRO CD  HD2 SING N N 15
+PRO CD  HD3 SING N N 16
+PRO OXT HXT SING N N 17
+)"_cf;
+
+	const std::filesystem::path example(gTestDir / ".."/"examples"/"1cbs.cif.gz");
+	mmcif::File file(example.string());
+	mmcif::Structure structure(file);
+
+	(void)file.file().isValid();
+
+	mmcif::BondMap bm(structure);
+
+	// Test the bonds of the first three residues, that's PRO A 1, ASN A 2, PHE A 3	
+
+	for (const auto& [compound, seqnr]: std::initializer_list<std::tuple<std::string,int>>{ { "PRO", 1 }, { "ASN", 2 }, { "PHE", 3 } })
+	{
+		auto& res = structure.getResidue("A", compound, seqnr);
+		auto atoms = res.atoms();
+
+		auto dc = components.get(compound);
+		BOOST_ASSERT(dc != nullptr);
+
+		auto cc = dc->get("chem_comp_bond");
+		BOOST_ASSERT(cc != nullptr);
+
+		std::set<std::tuple<std::string,std::string>> bonded;
+
+		for (const auto& [atom_id_1, atom_id_2]: cc->rows<std::string,std::string>("atom_id_1", "atom_id_2"))
+		{
+			if (atom_id_1 > atom_id_2)
+				bonded.insert({ atom_id_2, atom_id_1 });
+			else
+				bonded.insert({ atom_id_1, atom_id_2 });
+		}
+
+		for (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)
+			{
+				auto label_j = atoms[j].labelAtomID();
+
+				bool bonded_1 = bm(atoms[i], atoms[j]);
+				bool bonded_1_i = bm(atoms[j], atoms[i]);
+
+				bool bonded_t = label_i > label_j
+					? bonded.count({ label_j, label_i })
+					: bonded.count({ label_i, label_j });
+
+				BOOST_CHECK(bonded_1 == bonded_t);
+				BOOST_CHECK(bonded_1_i == bonded_t);
+			}
+		}
+	}
+}
+
+BOOST_AUTO_TEST_CASE(bondmap_2)
+{
+	BOOST_CHECK_THROW(mmcif::BondMap::atomIDsForCompound("UN_"), mmcif::BondMapException);
+
+	mmcif::CompoundFactory::instance().pushDictionary(gTestDir / "UN_.cif");
+
+	BOOST_CHECK(mmcif::BondMap::atomIDsForCompound("UN_").empty() == false);
+}
+
+BOOST_AUTO_TEST_CASE(reading_file_1)
+{
+	std::istringstream is("Hello, world!");
+
+	cif::File file;
+	BOOST_CHECK_THROW(file.load(is), std::runtime_error);
+}

tools/symop-map-generator.cpp

@@ -26,15 +26,20 @@
 
 #include <cassert>
 
+#include <array>
 #include <iostream>
 #include <iomanip>
 #include <fstream>
 #include <regex>
 #include <map>
+#include <filesystem>
+
+#include <boost/program_options.hpp>
 
 #include <cstdlib>
 
-using namespace std;
+namespace fs = std::filesystem;
+namespace po = boost::program_options;
 
 std::regex kNameRx(R"(^(\d+) +(\d+) +(\d+) +(\S+) +(\S+) +(\S+) +'([^']+)'( +'([^']+)')?(?: +!.+)?$)");
 
@@ -43,7 +48,7 @@ class SymopParser
   public:
 	SymopParser() {}
 
-	array<int,15> parse(const string& s)
+	std::array<int,15> parse(const std::string& s)
 	{
 		m_p = s.begin();
 		m_e = s.end();
@@ -56,7 +61,7 @@ class SymopParser
 		parsepart(2);
 
 		if (m_lookahead != 0 or m_p != m_e)
-			throw runtime_error("symmetry expression contains more data than expected");
+			throw std::runtime_error("symmetry expression contains more data than expected");
 
 		return {
 			m_rot[0][0], m_rot[0][1], m_rot[0][2], 
@@ -72,7 +77,7 @@ class SymopParser
 
 	enum Token : int { Eof = 0, Number = 256, XYZ };
 
-	string to_string(Token t)
+	std::string to_string(Token t)
 	{
 		switch (t)
 		{
@@ -81,7 +86,7 @@ class SymopParser
 			case XYZ:		return "'x', 'y' or 'z'";
 			default:
 				if (isprint(t))
-					return string({'\'', static_cast<char>(t), '\''});
+					return std::string({'\'', static_cast<char>(t), '\''});
 				return "invalid character " + std::to_string(static_cast<int>(t));
 		}
 	}
@@ -134,7 +139,7 @@ class SymopParser
 	void match(Token token)
 	{
 		if (m_lookahead != token)
-			throw runtime_error("Unexpected character " + to_string(m_lookahead) + " expected " + to_string(token));
+			throw std::runtime_error("Unexpected character " + to_string(m_lookahead) + " expected " + to_string(token));
 		
 		m_lookahead = next_token();
 	}
@@ -169,56 +174,133 @@ class SymopParser
 	Token m_lookahead;
 	int m_nr;
 
-	string m_s;
-	string::const_iterator m_p, m_e;
+	std::string m_s;
+	std::string::const_iterator m_p, m_e;
 
 	int m_rot[3][3] = {};
 	int m_trn[3][2] = {};
 };
 
-int main()
+std::array<int,15> move_symop(std::array<int,15> symop, const std::array<int,15>& cenop)
 {
+	for (int i = 9; i < 15; i += 2)
+	{
+		if (cenop[i] == 0)
+			continue;
+		
+		assert(cenop[i + 1] != 0);
+
+		if (symop[i] == 0)
+		{
+			assert(symop[i + 1] == 0);
+			symop[i] = cenop[i];
+			symop[i + 1] = cenop[i + 1];
+			continue;
+		}
+
+		if (symop[i + 1] == cenop[i + 1])
+			symop[i] += cenop[i];
+		else
+		{
+			int d = symop[i + 1] * cenop[i + 1];
+			int n = symop[i] * cenop[i + 1] + symop[i + 1] * cenop[i];
+
+			symop[i] = n;
+			symop[i + 1] = d;
+		}
+
+		for (int j = 5; j > 1; --j)
+			if (symop[i] % j == 0 and symop[i + 1] % j == 0)
+			{
+				symop[i] /= j;
+				symop[i + 1] /= j;
+			}
+		
+		symop[i] = (symop[i] + symop[i + 1]) % symop[i + 1];
+
+		if (symop[i] == 0)
+			symop[i + 1] = 0;
+	}
+
+	return symop;
+}
+
+int main(int argc, char* const argv[])
+{
+	using namespace std::literals;
+
+	fs::path tmpFile;
+
 	try
 	{
-		const char* CLIBD = getenv("CLIBD");
+		po::options_description visible_options("symop-map-generator symlib-file output-file");
+		visible_options.add_options()
+			( "help,h",							"Display help message" )
+			( "verbose,v",						"Verbose output") ;
+
+		po::options_description hidden_options("hidden options");
+		hidden_options.add_options()
+			( "input,i", po::value<std::string>(), "Input file")
+			( "output,o", po::value<std::string>(), "Output file");
+
+		po::options_description cmdline_options;
+		cmdline_options.add(visible_options).add(hidden_options);
+
+		po::positional_options_description p;
+		p.add("input", 1);
+		p.add("output", 1);
+
+		po::variables_map vm;
+		po::store(po::command_line_parser(argc, argv).options(cmdline_options).positional(p).run(), vm);
+		po::notify(vm);
 		
-		if (CLIBD == nullptr)
-			throw runtime_error("CCP4 not sourced");
+		if (vm.count("input") == 0 or vm.count("output") == 0 or vm.count("help"))
+		{
+			std::cerr << visible_options << std::endl;
+			exit(vm.count("help") == 0);
+		}
+
+		fs::path input(vm["input"].as<std::string>());
+		fs::path output(vm["output"].as<std::string>());
+		
+		tmpFile = output.parent_path() / (output.filename().string() + ".tmp");
+
+		std::ofstream out(tmpFile);
+		if (not out.is_open())
+			throw std::runtime_error("Failed to open output file");
 
 		// --------------------------------------------------------------------
 
 		// store symop data here
-		vector<tuple<int,int,array<int,15>>> data;
+		std::vector<std::tuple<int,int,std::array<int,15>>> data;
 
 		// -----------------------------------------------------------------------
 		
 		struct SymInfoBlock
 		{
 			int nr;
-			string xHM;
-			string Hall;
-			string old[2];
+			std::string xHM;
+			std::string Hall;
+			std::string old[2];
 		};
 
-		map<int,SymInfoBlock> symInfo;
+		std::map<int,SymInfoBlock> symInfo;
 		int symopnr, mysymnr = 10000;
 
-		ifstream file(CLIBD + "/syminfo.lib"s);
+		std::ifstream file(input);
 		if (not file.is_open())
-			throw runtime_error("Could not open syminfo.lib file");
+			throw std::runtime_error("Could not open syminfo.lib file");
 
 		enum class State { skip, spacegroup } state = State::skip;
 
-		string line;
-		string Hall;
-		vector<string> old;
+		std::string line;
 
-		const regex rx(R"(^symbol +(Hall|xHM|old) +'(.+?)'(?: +'(.+?)')?$)"),
+		const std::regex rx(R"(^symbol +(Hall|xHM|old) +'(.+?)'(?: +'(.+?)')?$)"),
 			rx2(R"(symbol ccp4 (\d+))");;
 
 		SymInfoBlock cur = {};
 
-		std::vector<array<int,15>> symops, cenops;
+		std::vector<std::array<int,15>> symops, cenops;
 
 		while (getline(file, line))
 		{
@@ -236,8 +318,8 @@ int main()
 				
 				case State::spacegroup:
 				{
-					smatch m;
-					if (regex_match(line, m, rx))
+					std::smatch m;
+					if (std::regex_match(line, m, rx))
 					{
 						if (m[1] == "old")
 						{
@@ -272,8 +354,7 @@ int main()
 						{
 							for (auto symop: symops)
 							{
-								for (size_t i = 9; i < 15; ++i)
-									symop[i] += cenop[i];
+								symop = move_symop(symop, cenop);
 
 								data.emplace_back(cur.nr, symopnr, symop);
 								++symopnr;
@@ -291,86 +372,26 @@ int main()
 			}
 		}
 
-		// // --------------------------------------------------------------------
-		
-		// string line;
-		// string spacegroupName;
-		// int spacegroupNr, symopnr;
-
-		// enum class State { Initial, InSpacegroup, Error } state = State::Initial;
-
-		// while (getline(file, line))
-		// {
-		// 	if (line.empty())
-		// 		throw runtime_error("Invalid symop.lib file, contains empty line");
-			
-		// 	switch (state)
-		// 	{
-		// 		case State::Error:
-		// 		case State::InSpacegroup:
-		// 			if (line[0] == ' ')
-		// 			{
-		// 				if (state == State::Error)
-		// 					continue;
-						
-		// 				try
-		// 				{
-		// 					SymopParser p;
-		// 					data.emplace_back(spacegroupNr, symopnr, spacegroupName, p.parse(line));
-		// 					++symopnr;
-		// 				}
-		// 				catch (const exception& e)
-		// 				{
-		// 					cerr << line << endl
-		// 						 << e.what() << endl;
-		// 				}
-
-		// 				continue;
-		// 			}
-		// 			// fall through
-				
-		// 		case State::Initial:
-		// 		{
-		// 			smatch m;
-		// 			if (not regex_match(line, m, kNameRx))
-		// 			{
-		// 				cerr << line << endl;
-		// 				throw runtime_error("Name line does not match regular expression");
-		// 			}
-
-		// 			spacegroupNr = stoi(m[1]);
-		// 			spacegroupName = m[7];
-		// 			symopnr = 1;
-
-		// 			if (not symInfo.count(spacegroupNr))
-		// 				throw runtime_error("Symmetry nr not found in syminfo.lib");
-					
-		// 			if (symInfo[spacegroupNr].xHM != spacegroupName)
-		// 				cerr << "Inconsistent data between symop.lib and syminfo.lib for spacegroup nr " << to_string(spacegroupNr) << endl;
-
-		// 			state = State::InSpacegroup;
-		// 			break;
-		// 		}
-		// 	}
-		// }
-
 		// --------------------------------------------------------------------
 
 		sort(data.begin(), data.end());
 
 		// --------------------------------------------------------------------
 
-		cout << R"(// This file was generated from $CLIBD/symop.lib
+		out << R"(// This file was generated from $CLIBD/symop.lib
 // and $CLIBD/syminfo.lib using symop-map-generator,
 // part of the PDB-REDO suite of programs.
 
 #include "cif++/Symmetry.hpp"
 
+namespace mmcif
+{
+
 const Spacegroup kSpaceGroups[] =
 {
 )";
 
-		vector<tuple<string,int,string,string>> spacegroups;
+		std::vector<std::tuple<std::string,int,std::string,std::string>> spacegroups;
 
 		for (auto& [nr, info]: symInfo)
 		{
@@ -383,56 +404,60 @@ const Spacegroup kSpaceGroups[] =
 
 		for (auto [old, nr, xHM, Hall]: spacegroups)
 		{
-			old = '"' + old + '"' + string(20 - old.length(), ' ');
-			xHM = '"' + xHM + '"' + string(30 - xHM.length(), ' ');
+			old = '"' + old + '"' + std::string(20 - old.length(), ' ');
+			xHM = '"' + xHM + '"' + std::string(30 - xHM.length(), ' ');
 
-			for (string::size_type p = Hall.length(); p > 0; --p)
+			for (std::string::size_type p = Hall.length(); p > 0; --p)
 			{
 				if (Hall[p - 1] == '"')
 					Hall.insert(p - 1, "\\", 1);
 			}
 
-			Hall = '"' + Hall + '"' + string(40 - Hall.length(), ' ');
+			Hall = '"' + Hall + '"' + std::string(40 - Hall.length(), ' ');
 
-			cout << "\t{ " << old << ", " << xHM << ", " << Hall << ", " << nr << " }," << endl;
+			out << "\t{ " << old << ", " << xHM << ", " << Hall << ", " << nr << " }," << std::endl;
 		}
 
-cout << R"(
+out << R"(
 };
 
 const size_t kNrOfSpaceGroups = sizeof(kSpaceGroups) / sizeof(Spacegroup);
 
 const SymopDataBlock kSymopNrTable[] = {
-)" << endl;
+)" << std::endl;
 
 		int spacegroupNr = 0;
 		for (auto& sd: data)
 		{
 			int sp, o;
-			tie(sp, o, ignore) = sd;
+			std::tie(sp, o, std::ignore) = sd;
 
 			if (sp > spacegroupNr)
-				cout << "    // " << symInfo[sp].xHM << endl;
+				out << "    // " << symInfo[sp].xHM << std::endl;
 			spacegroupNr = sp;
 
-			cout << "    { " << setw(3) << sp
-					<< ", " << setw(3) << o << ", { ";
-			for (auto i: get<2>(sd))
-				cout << setw(2) << i << ',';
-			cout << " } }," << endl;
+			out << "    { " << std::setw(3) << sp
+					<< ", " << std::setw(3) << o << ", { ";
+			for (auto& i: std::get<2>(sd))
+				out << std::setw(2) << i << ',';
+			out << " } }," << std::endl;
 		}
 
-		cout << R"(};
+		out << R"(};
 
 const size_t kSymopNrTableSize = sizeof(kSymopNrTable) / sizeof(SymopDataBlock);
 
-)" << endl;
+} // namespace mmcif
+)" << std::endl;
+
+		out.close();
+		fs::rename(tmpFile, output);
 	}
-	catch (const exception& ex)
+	catch (const std::exception& ex)
 	{
-		cerr << endl
-			 << "Program terminated due to error:" << endl
-			 << ex.what() << endl;
+		std::cerr << std::endl
+			 << "Program terminated due to error:" << std::endl
+			 << ex.what() << std::endl;
 	}
 	
 	return 0;

tools/update-dictionaries-script

@@ -1,28 +0,0 @@
-#!/bin/sh
-
-set -e
-
-# create cache directory if it doesn't exist
-if ! [ -d /var/cache/libcifpp ]; then
-	install -d -m755 /var/cache/libcifpp
-fi
-
-# fetch the dictionary
-
-dict=/var/cache/libcifpp/mmcif_pdbx_v50.cif
-source=http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic.gz
-
-wget -O${dict}.gz ${source}
-
-# be careful not to nuke an existing dictionary file
-# extract to a temporary file first
-
-gunzip -c ${dict}.gz > ${dict}-tmp
-
-# then move the extracted file to the final location
-
-mv ${dict}-tmp ${dict}
-
-# and clean up afterwards
-
-rm ${dict}.gz

tools/update-dictionary-script

@@ -0,0 +1,47 @@
+#!/bin/bash
+
+set -e
+
+if [ "$EUID" -ne 0 ]
+	then echo "Please run as root"
+	exit
+fi
+
+if [ -f /etc/libcifpp.conf ] ; then
+	. /etc/libcifpp.conf
+fi
+
+# check to see if we're supposed to run at all
+if [ "$update" != "true" ] ; then
+	exit
+fi
+
+# if cache directory doesn't exist, exit. 
+if ! [ -d /var/cache/libcifpp ]; then
+	exit
+fi
+
+fetch_dictionary () {
+	dict=$1
+	source=$2
+
+	wget -O${dict}.gz ${source}
+
+	# be careful not to nuke an existing dictionary file
+	# extract to a temporary file first
+
+	gunzip -c ${dict}.gz > ${dict}-tmp
+
+	# then move the extracted file to the final location
+
+	mv ${dict}-tmp ${dict}
+
+	# and clean up afterwards
+
+	rm ${dict}.gz
+}
+
+# fetch the dictionaries
+
+fetch_dictionary "/var/cache/libcifpp/mmcif_pdbx_v50.dic" "https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic.gz"
+fetch_dictionary "/var/cache/libcifpp/components.cif" "ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz"

tools/update-libcifpp-data.in

@@ -0,0 +1,53 @@
+#!/bin/bash
+
+set -e
+
+if [ "$EUID" -ne 0 ]
+	then echo "Please run as root"
+	exit
+fi
+
+if [ -f /etc/libcifpp.conf ] ; then
+	. /etc/libcifpp.conf
+fi
+
+# check to see if we're supposed to run at all
+if [ "$update" != "true" ] ; then
+	exit
+fi
+
+# if cache directory doesn't exist, exit. 
+if ! [ -d @CIFPP_CACHE_DIR@ ]; then
+	exit
+fi
+
+fetch_dictionary () {
+	dict=$1
+	source=$2
+
+	wget -O${dict}.gz ${source}
+
+	# be careful not to nuke an existing dictionary file
+	# extract to a temporary file first
+
+	gunzip -c ${dict}.gz > ${dict}-tmp
+
+	# then move the extracted file to the final location
+
+	mv ${dict}-tmp ${dict}
+
+	# and clean up afterwards
+
+	rm ${dict}.gz
+}
+
+# fetch the dictionaries
+
+fetch_dictionary "@CIFPP_CACHE_DIR@/mmcif_pdbx_v50.dic" "https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic.gz"
+fetch_dictionary "@CIFPP_CACHE_DIR@/components.cif" "ftp://ftp.wwpdb.org/pub/pdb/data/monomers/components.cif.gz"
+
+# notify subscribers
+
+if [ -d /etc/libcifpp/cache-update.d ] && [ -x /bin/run-parts ]; then
+	run-parts --arg "@CIFPP_CACHE_DIR@" -- /etc/libcifpp/cache-update.d
+fi