update changelog

This reverts commit 07a180991e.

CMakeLists.txt

@@ -37,17 +37,16 @@ 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)
 
+# https://stackoverflow.com/questions/63902528/program-crashes-when-filesystempath-is-destroyed
 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")
@@ -122,20 +121,6 @@ if(MSVC)
 		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 ${CMAKE_SYSTEM_PROCESSOR}")
-	endif()	
-
-	# for mrc, just in case
-	list(APPEND CMAKE_PREFIX_PATH "$ENV{LOCALAPPDATA}/mrc")
 endif()
 
 if(UNIX AND NOT APPLE AND NOT BUILD_FOR_CCP4 AND CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
@@ -175,24 +160,18 @@ find_package(Boost 1.70.0 REQUIRED COMPONENTS system iostreams regex program_opt
 
 if(NOT MSVC AND Boost_USE_STATIC_LIBS)
 	find_package(ZLIB REQUIRED)
+	list(APPEND CIFPP_REQUIRED_LIBRARIES ZLIB::ZLIB)
 endif()
 
+include(FindFilesystem)
+list(APPEND CIFPP_REQUIRED_LIBRARIES ${STDCPPFS_LIBRARY})
+
+include(FindAtomic)
+list(APPEND CIFPP_REQUIRED_LIBRARIES ${STDCPPATOMIC_LIBRARY})
+
 # Create a revision file, containing the current git version info
-
-include(GetGitRevisionDescription)
-option(GENERATE_CUSTOM_VERSION "Generate a custom version string" OFF)
-if(GIT-NOTFOUND OR HEAD-HASH-NOTFOUND OR NOT GENERATE_CUSTOM_VERSION)
-    get_git_head_revision(REFSPEC COMMITHASH)
-
-	# Generate our own version string
-	git_describe_working_tree(BUILD_VERSION_STRING --match=build --dirty)
-else()
-    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)
+include(VersionString)
+write_version_header("LibCIFPP")
 
 # SymOp data table
 if(CIFPP_RECREATE_SYMOP_DATA)
@@ -200,7 +179,7 @@ if(CIFPP_RECREATE_SYMOP_DATA)
 
 	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})
+	target_link_libraries(symop-map-generator Threads::Threads ${Boost_LIBRARIES} ${CIFPP_REQUIRED_LIBRARIES})
 	if(Boost_INCLUDE_DIR)
 		target_include_directories(symop-map-generator PUBLIC ${Boost_INCLUDE_DIR})
 	endif()
@@ -271,7 +250,8 @@ target_include_directories(cifpp
 	${CMAKE_BINARY_DIR}
 )
 
-target_link_libraries(cifpp Threads::Threads ${Boost_LIBRARIES} std::filesystem ${ZLIB_LIBRARIES})
+target_link_libraries(cifpp PUBLIC Threads::Threads Boost::regex Boost::iostreams ${CIFPP_REQUIRED_LIBRARIES})
+# target_link_libraries(cifpp PRIVATE)
 
 if (CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
     target_link_options(cifpp PRIVATE -undefined dynamic_lookup)
@@ -331,7 +311,7 @@ install(TARGETS cifpp
 	RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
 	INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
 
-if(MSVC)
+if(MSVC AND BUILD_SHARED_LIBS)
 	install(
 		FILES $<TARGET_PDB_FILE:${PROJECT_NAME}>
 		DESTINATION ${CMAKE_INSTALL_LIBDIR}
@@ -428,7 +408,7 @@ if(CIFPP_BUILD_TESTS)
 			${CMAKE_CURRENT_BINARY_DIR}  # for config.h
 		)
 
-		target_link_libraries(${CIFPP_TEST} PRIVATE Threads::Threads cifpp ${Boost_LIBRARIES} std::filesystem ${ZLIB_LIBRARIES})
+		target_link_libraries(${CIFPP_TEST} PRIVATE Threads::Threads cifpp )
 
 		if(CIFPP_USE_RSRC)
 			mrc_target_resources(${CIFPP_TEST} ${CMAKE_SOURCE_DIR}/rsrc/mmcif_pdbx_v50.dic)

Config.cmake.in

@@ -1,7 +1,8 @@
 @PACKAGE_INIT@
 
 include(CMakeFindDependencyMacro)
-find_dependency(Boost 1.70.0 REQUIRED COMPONENTS system iostreams regex program_options)
+find_dependency(Threads)
+find_dependency(Boost 1.70.0 REQUIRED COMPONENTS system iostreams regex)
 if(NOT WIN32)
 find_dependency(ZLIB)
 endif()

changelog

@@ -1,3 +1,8 @@
+Version 3.0.3
+- Better configuration checks, for atomic e.g.
+- Fixed a problem introduced in refactoring mmcif::Atom
+- Version string creation
+
 Version 3.0.2
 - refactored mmcif::Atom for performance reasons
 

cmake/FindAtomic.cmake

@@ -0,0 +1,64 @@
+# Simple check to see if we need a library for std::atomic
+
+if(TARGET std::atomic)
+	return()
+endif()
+
+cmake_minimum_required(VERSION 3.10)
+
+include(CMakePushCheckState)
+include(CheckIncludeFileCXX)
+include(CheckCXXSourceRuns)
+
+cmake_push_check_state()
+
+set(CMAKE_CXX_STANDARD 17)
+
+check_include_file_cxx("atomic" _CXX_ATOMIC_HAVE_HEADER)
+mark_as_advanced(_CXX_ATOMIC_HAVE_HEADER)
+
+set(code [[
+#include <atomic>
+int main(int argc, char** argv) {
+  std::atomic<long long> s;
+  ++s;
+  return 0;
+}
+]])
+
+check_cxx_source_runs("${code}" _CXX_ATOMIC_BUILTIN)
+
+if(_CXX_ATOMIC_BUILTIN)
+	set(_found 1)
+else()
+  list(APPEND CMAKE_REQUIRED_LIBRARIES atomic)
+  list(APPEND FOLLY_LINK_LIBRARIES atomic)
+
+  check_cxx_source_runs("${code}" _CXX_ATOMIC_LIB_NEEDED)
+  if (NOT _CXX_ATOMIC_LIB_NEEDED)
+    message(FATAL_ERROR "unable to link C++ std::atomic code: you may need \
+      to install GNU libatomic")
+  else()
+	set(_found 1)
+  endif()
+endif()
+
+if(_found)
+	add_library(std::atomic INTERFACE IMPORTED)
+	set_property(TARGET std::atomic APPEND PROPERTY INTERFACE_COMPILE_FEATURES cxx_std_14)
+
+	if(_CXX_ATOMIC_BUILTIN)
+		# Nothing to add...
+	elseif(_CXX_ATOMIC_LIB_NEEDED)
+		set_target_properties(std::atomic PROPERTIES IMPORTED_LIBNAME atomic)
+		set(STDCPPATOMIC_LIBRARY atomic)
+	endif()
+endif()
+
+cmake_pop_check_state()
+
+set(Atomic_FOUND ${_found} CACHE BOOL "TRUE if we can run a program using std::atomic" FORCE)
+
+if(Atomic_FIND_REQUIRED AND NOT Atomic_FOUND)
+    message(FATAL_ERROR "Cannot run simple program using std::atomic")
+endif()

cmake/FindFilesystem.cmake

@@ -59,8 +59,10 @@ if(_found)
 		# Nothing to add...
 	elseif(CXX_FILESYSTEM_STDCPPFS_NEEDED)
 		set_target_properties(std::filesystem PROPERTIES IMPORTED_LIBNAME stdc++fs)
+		set(STDCPPFS_LIBRARY stdc++fs)
 	elseif(CXX_FILESYSTEM_CPPFS_NEEDED)
 		set_target_properties(std::filesystem PROPERTIES IMPORTED_LIBNAME c++fs)
+		set(STDCPPFS_LIBRARY c++fs)
 	endif()
 endif()
 

cmake/VersionString.cmake

@@ -0,0 +1,77 @@
+# 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 3.15)
+
+# Create a revision file, containing the current git version info, if any
+function(write_version_header)
+	include(GetGitRevisionDescription)
+	if(NOT(GIT-NOTFOUND OR HEAD-HASH-NOTFOUND))
+		git_describe_working_tree(BUILD_VERSION_STRING --match=build --dirty)
+
+		if(BUILD_VERSION_STRING MATCHES "build-([0-9]+)-g([0-9a-f]+)(-dirty)?")
+			set(BUILD_GIT_TAGREF "${CMAKE_MATCH_2}")
+			if(CMAKE_MATCH_3)
+				set(BUILD_VERSION_STRING "${CMAKE_MATCH_1}*")
+			else()
+				set(BUILD_VERSION_STRING "${CMAKE_MATCH_1}")
+			endif()
+		endif()
+	else()
+		set(BUILD_VERSION_STRING "no git info available")
+	endif()
+
+	include_directories(${CMAKE_BINARY_DIR} PRIVATE)
+	string(TIMESTAMP BUILD_DATE_TIME "%Y-%m-%dT%H:%M:%SZ" UTC)
+
+	if(ARGC GREATER 0)
+		set(VAR_PREFIX "${ARGV0}")
+	endif()
+
+	file(WRITE "${CMAKE_BINARY_DIR}/revision.hpp.in" [[// Generated revision file
+
+#pragma once
+
+#include <ostream>
+
+const char k@VAR_PREFIX@ProjectName[] = "@PROJECT_NAME@";
+const char k@VAR_PREFIX@VersionNumber[] = "@PROJECT_VERSION@";
+const char k@VAR_PREFIX@VersionGitTag[] = "@BUILD_GIT_TAGREF@";
+const char k@VAR_PREFIX@BuildInfo[] = "@BUILD_VERSION_STRING@";
+const char k@VAR_PREFIX@BuildDate[] = "@BUILD_DATE_TIME@";
+
+inline void write_version_string(std::ostream &os, bool verbose)
+{
+	os << k@VAR_PREFIX@ProjectName << " version " << k@VAR_PREFIX@VersionNumber << std::endl;
+	if (verbose)
+	{
+		os << "build: " << k@VAR_PREFIX@BuildInfo << ' ' << k@VAR_PREFIX@BuildDate << std::endl;
+		if (k@VAR_PREFIX@VersionGitTag[0] != 0)
+			os << "git tag: " << k@VAR_PREFIX@VersionGitTag << std::endl;
+	}
+}
+]])
+	configure_file("${CMAKE_BINARY_DIR}/revision.hpp.in" "${CMAKE_BINARY_DIR}/revision.hpp" @ONLY)
+endfunction()
+

include/cif++/CifUtils.hpp

@@ -26,11 +26,7 @@
 
 #pragma once
 
-#include <cassert>
 #include <filesystem>
-#include <iostream>
-#include <list>
-#include <memory>
 #include <set>
 #include <vector>
 

include/cif++/Point.hpp

@@ -371,8 +371,7 @@ auto DistancePointToLine(const PointF<F> &l1, const PointF<F> &l2, const PointF<
 // a random direction with a distance randomly chosen from a normal
 // distribution with a stddev of offset.
 
-template <typename F>
-PointF<F> Nudge(PointF<F> p, F offset);
+Point Nudge(Point p, float offset);
 
 // --------------------------------------------------------------------
 // We use quaternions to do rotations in 3d space

include/cif++/Structure.hpp

@@ -141,6 +141,8 @@ class Atom
 
 	void set_property(const std::string_view name, const std::string &value)
 	{
+		if (not mImpl)
+			throw std::logic_error("Error trying to modify an uninitialized atom");
 		mImpl->set_property(name, value);
 	}
 
@@ -150,11 +152,16 @@ class Atom
 		set_property(name, std::to_string(value));
 	}
 
-	const std::string &id() const			{ return mImpl->mID; }
-	AtomType type() const					{ return mImpl->mType; }
+	const std::string &id() const			{ return impl().mID; }
+	AtomType type() const					{ return impl().mType; }
 
-	Point location() const					{ return mImpl->mLocation; }
-	void location(Point p)					{ mImpl->moveTo(p); }
+	Point location() const					{ return impl().mLocation; }
+	void location(Point p)
+	{
+		if (not mImpl)
+			throw std::logic_error("Error trying to modify an uninitialized atom");
+		mImpl->moveTo(p);
+	}
 
 	/// \brief Translate the position of this atom by \a t
 	void translate(Point t);
@@ -169,33 +176,33 @@ class Atom
 	void translateRotateAndTranslate(Point t1, Quaternion q, Point t2);
 
 	// for direct access to underlying data, be careful!
-	const cif::Row getRow() const			{ return mImpl->mRow; }
+	const cif::Row getRow() const			{ return impl().mRow; }
 	const cif::Row getRowAniso() const;
 
-	bool isSymmetryCopy() const				{ return mImpl->mSymmetryCopy; }
-	std::string symmetry() const			{ return mImpl->mSymmetryOperator; }
+	bool isSymmetryCopy() const				{ return impl().mSymmetryCopy; }
+	std::string symmetry() const			{ return impl().mSymmetryOperator; }
 
-	const Compound &comp() const			{ return mImpl->comp(); }
-	bool isWater() const					{ return mImpl->mCompID == "HOH" or mImpl->mCompID == "H2O" or mImpl->mCompID == "WAT"; }
+	const Compound &comp() const			{ return impl().comp(); }
+	bool isWater() const					{ return impl().mCompID == "HOH" or impl().mCompID == "H2O" or impl().mCompID == "WAT"; }
 	int charge() const;
 
 	float uIso() const;
-	bool getAnisoU(float anisou[6]) const	{ return mImpl->getAnisoU(anisou); }
+	bool getAnisoU(float anisou[6]) const	{ return impl().getAnisoU(anisou); }
 	float occupancy() const;
 
 	// specifications
-	const std::string& labelAtomID() const		{ return mImpl->mAtomID; }
-	const std::string& labelCompID() const		{ return mImpl->mCompID; }
-	const std::string& labelAsymID() const		{ return mImpl->mAsymID; }
+	const std::string& labelAtomID() const		{ return impl().mAtomID; }
+	const std::string& labelCompID() const		{ return impl().mCompID; }
+	const std::string& labelAsymID() const		{ return impl().mAsymID; }
 	std::string labelEntityID() const;
-	int labelSeqID() const						{ return mImpl->mSeqID; }
-	const std::string& labelAltID() const		{ return mImpl->mAltID; }
-	bool isAlternate() const					{ return not mImpl->mAltID.empty(); }
+	int labelSeqID() const						{ return impl().mSeqID; }
+	const std::string& labelAltID() const		{ return impl().mAltID; }
+	bool isAlternate() const					{ return not impl().mAltID.empty(); }
 
 	std::string authAtomID() const;
 	std::string authCompID() const;
 	std::string authAsymID() const;
-	const std::string& authSeqID() const		{ return mImpl->mAuthSeqID; }
+	const std::string& authSeqID() const		{ return impl().mAuthSeqID; }
 	std::string pdbxAuthInsCode() const;
 	std::string pdbxAuthAltID() const;
 
@@ -218,7 +225,7 @@ class Atom
 		std::swap(mImpl, b.mImpl);
 	}
 
-	int compare(const Atom &b) const		{ return mImpl->compare(*b.mImpl); }
+	int compare(const Atom &b) const		{ return impl().compare(*b.mImpl); }
 
 	bool operator<(const Atom &rhs) const
 	{
@@ -232,26 +239,33 @@ class Atom
 
 	void setID(int id);
 
+	const AtomImpl &impl() const
+	{
+		if (not mImpl)
+			throw std::runtime_error("Uninitialized atom, not found?");
+		return *mImpl;
+	}
+
 	std::shared_ptr<AtomImpl> mImpl;
 };
 
 template <>
 inline std::string Atom::get_property<std::string>(const std::string_view name) const
 {
-	return mImpl->get_property(name);
+	return impl().get_property(name);
 }
 
 template <>
 inline int Atom::get_property<int>(const std::string_view name) const
 {
-	auto v = mImpl->get_property(name);
+	auto v = impl().get_property(name);
 	return v.empty() ? 0 : stoi(v);
 }
 
 template <>
 inline float Atom::get_property<float>(const std::string_view name) const
 {
-	return stof(mImpl->get_property(name));
+	return stof(impl().get_property(name));
 }
 
 inline void swap(mmcif::Atom &a, mmcif::Atom &b)
@@ -559,6 +573,12 @@ class Structure
 	/// \brief Get a the single residue for an asym with id \a asymID
 	Residue &getResidue(const std::string &asymID);
 
+	/// \brief Get a the residue for atom \a atom
+	Residue &getResidue(const mmcif::Atom &atom);
+
+	/// \brief Get a the residue for atom \a atom
+	const Residue &getResidue(const mmcif::Atom &atom) const;
+
 	// map between auth and label locations
 
 	std::tuple<std::string, int, std::string> MapAuthToLabel(const std::string &asymID,
@@ -599,6 +619,14 @@ class Structure
 	/// \return				The newly create asym ID
 	std::string createNonpoly(const std::string &entity_id, const std::vector<mmcif::Atom> &atoms);
 
+	/// \brief Create a new NonPolymer struct_asym with atoms constructed from info in \a atom_info, returns asym_id.
+	/// This method creates new atom records filled with info from the info.
+	///
+	/// \param entity_id	The entity ID of the new nonpoly
+	/// \param atoms		The array of sets of cif::item data containing the data for the atoms.
+	/// \return				The newly create asym ID
+	std::string createNonpoly(const std::string &entity_id, std::vector<std::vector<cif::Item>> &atom_info);
+
 	/// \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();

src/CifUtils.cpp

@@ -25,19 +25,14 @@
  */
 
 #include <atomic>
-#include <chrono>
 #include <cmath>
-#include <cstdio>
-#include <filesystem>
 #include <fstream>
-#include <iomanip>
 #include <iostream>
 #include <map>
 #include <mutex>
 #include <regex>
 #include <sstream>
 #include <thread>
-#include <tuple>
 
 #if defined(_MSC_VER)
 #define TERM_WIDTH 80
@@ -50,6 +45,8 @@
 
 #include "cif++/CifUtils.hpp"
 
+#include "revision.hpp"
+
 namespace ba = boost::algorithm;
 namespace fs = std::filesystem;
 
@@ -64,39 +61,9 @@ extern int VERBOSE;
 
 std::string get_version_nr()
 {
-	const std::regex
-		rxVersionNr1(R"(build-(\d+)-g[0-9a-f]{7}(-dirty)?)"),
-		rxVersionNr2(R"(libcifpp-version: (\d+\.\d+\.\d+))");
-
-#include "revision.hpp"
-
-	struct membuf : public std::streambuf
-	{
-		membuf(char *data, size_t length) { this->setg(data, data, data + length); }
-	} buffer(const_cast<char *>(kRevision), sizeof(kRevision));
-
-	std::istream is(&buffer);
-
-	std::string line, result;
-
-	while (getline(is, line))
-	{
-		std::smatch m;
-
-		if (std::regex_match(line, m, rxVersionNr1))
-		{
-			result = m[1];
-			if (m[2].matched)
-				result += '*';
-			break;
-		}
-
-		// always the first, replace with more specific if followed by the other info
-		if (std::regex_match(line, m, rxVersionNr2))
-			result = m[1];
-	}
-
-	return result;
+	std::ostringstream s;
+	write_version_string(s, false);
+	return s.str();
 }
 
 // --------------------------------------------------------------------

src/PDB2Cif.cpp

@@ -657,7 +657,7 @@ class PDBFileParser
 		int mSeqNum;
 		char mIcode;
 
-		int mDbSeqNum;
+		int mDbSeqNum = 0;
 		bool mSeen = false;
 		std::set<std::string> mAlts;
 
@@ -941,7 +941,10 @@ class PDBFileParser
 	std::string pdb2cifDate(std::string s)
 	{
 		std::error_code ec;
-		return pdb2cifDate(s, ec);
+		auto result = pdb2cifDate(s, ec);
+		if (ec and cif::VERBOSE > 0)
+			std::cerr << "Invalid date(" << s << "): " << ec.message() << std::endl;
+		return result;
 	}
 
 	std::string pdb2cifAuth(std::string author)

src/Structure.cpp

@@ -1667,6 +1667,16 @@ Residue &Structure::getResidue(const std::string &asymID)
 	return const_cast<Residue &>(const_cast<Structure const &>(*this).getResidue(asymID));
 }
 
+Residue &Structure::getResidue(const mmcif::Atom &atom)
+{
+	return getResidue(atom.labelAsymID(), atom.labelCompID(), atom.labelSeqID());
+}
+
+const Residue &Structure::getResidue(const mmcif::Atom &atom) const
+{
+	return getResidue(atom.labelAsymID(), atom.labelCompID(), atom.labelSeqID());
+}
+
 File &Structure::getFile() const
 {
 	return mFile;
@@ -2078,7 +2088,8 @@ std::string Structure::createNonpoly(const std::string &entity_id, const std::ve
 	{
 		auto atom_id = atom_site.getUniqueID("");
 
-		auto &&[row, inserted] = atom_site.emplace({{"group_PDB", atom.get_property<std::string>("group_PDB")},
+		auto &&[row, inserted] = atom_site.emplace({
+			{"group_PDB", atom.get_property<std::string>("group_PDB")},
 			{"id", atom_id},
 			{"type_symbol", atom.get_property<std::string>("type_symbol")},
 			{"label_atom_id", atom.get_property<std::string>("label_atom_id")},
@@ -2107,6 +2118,53 @@ std::string Structure::createNonpoly(const std::string &entity_id, const std::ve
 	return asym_id;
 }
 
+std::string Structure::createNonpoly(const std::string &entity_id, std::vector<std::vector<cif::Item>> &atom_info)
+{
+	using namespace cif::literals;
+
+	cif::Datablock &db = *mFile.impl().mDb;
+	auto &struct_asym = db["struct_asym"];
+	std::string asym_id = struct_asym.getUniqueID();
+
+	struct_asym.emplace({{"id", asym_id},
+		{"pdbx_blank_PDB_chainid_flag", "N"},
+		{"pdbx_modified", "N"},
+		{"entity_id", entity_id},
+		{"details", "?"}});
+
+	std::string comp_id = db["pdbx_entity_nonpoly"].find1<std::string>("entity_id"_key == entity_id, "comp_id");
+
+	auto &atom_site = db["atom_site"];
+
+	auto &res = mNonPolymers.emplace_back(*this, comp_id, asym_id);
+
+	for (auto &atom : atom_info)
+	{
+		auto atom_id = atom_site.getUniqueID("");
+
+		atom.insert(atom.end(), {
+			{"group_PDB", "HETATM"},
+			{"id", atom_id},
+			{"label_comp_id", comp_id},
+			{"label_asym_id", asym_id},
+			{"label_seq_id", ""},
+			{"label_entity_id", entity_id},
+			{"auth_comp_id", comp_id},
+			{"auth_asym_id", asym_id},
+			{"auth_seq_id", ""},
+			{"pdbx_PDB_model_num", 1},
+			{"label_alt_id", ""}
+		});
+
+		auto &&[row, inserted] = atom_site.emplace(atom.begin(), atom.end());
+
+		auto &newAtom = mAtoms.emplace_back(std::make_shared<Atom::AtomImpl>(db, atom_id, row));
+		res.addAtom(newAtom);
+	}
+
+	return asym_id;
+}
+
 void Structure::cleanupEmptyCategories()
 {
 	using namespace cif::literals;

src/revision.hpp.in

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

test/unit-test.cpp

@@ -1735,12 +1735,12 @@ BOOST_AUTO_TEST_CASE(t1)
 
 	auto p2 = p1;
 
-	Point c1 = CenterPoints(p1);
+	CenterPoints(p1);
 
 	for (auto &p : p2)
 		p.rotate(q);
 	
-	Point c2 = CenterPoints(p2);
+	CenterPoints(p2);
 
 	auto q2 = AlignPoints(p1, p2);