Fix writing exports file, version bump

CMakeLists.txt

@@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.16)
 # set the project name
 project(
 	libcifpp
-	VERSION 7.0.2
+	VERSION 7.0.3
 	LANGUAGES CXX)
 
 list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
@@ -164,7 +164,7 @@ if(GXX_LIBSTDCPP)
 
 	try_run(STD_REGEX_RUNNING STD_REGEX_COMPILING
 		${CMAKE_CURRENT_BINARY_DIR}/test
-		${PROJECT_SOURCE_DIR}/cmake/test-rx.cpp)
+		${CMAKE_CURRENT_SOURCE_DIR}/cmake/test-rx.cpp)
 
 	if(STD_REGEX_RUNNING STREQUAL FAILED_TO_RUN)
 		message(
@@ -255,52 +255,52 @@ list(APPEND CIFPP_REQUIRED_LIBRARIES ${STDCPPATOMIC_LIBRARY})
 
 # Create a revision file, containing the current git version info
 include(VersionString)
-write_version_header(${PROJECT_SOURCE_DIR}/src/ LIB_NAME "LibCIFPP")
+write_version_header(${CMAKE_CURRENT_SOURCE_DIR}/src/ LIB_NAME "LibCIFPP")
 
 # SymOp data table
 if(CIFPP_RECREATE_SYMOP_DATA)
 	# The tool to create the table
 	add_executable(symop-map-generator
-		"${PROJECT_SOURCE_DIR}/src/symop-map-generator.cpp")
+		"${CMAKE_CURRENT_SOURCE_DIR}/src/symop-map-generator.cpp")
 
 	add_custom_command(
-		OUTPUT ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
+		OUTPUT ${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
 		COMMAND
 		$<TARGET_FILE:symop-map-generator> $ENV{CLIBD}/syminfo.lib
-		$ENV{CLIBD}/symop.lib ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp)
+		$ENV{CLIBD}/symop.lib ${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp)
 
 	add_custom_target(
 		OUTPUT
-		${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
+		${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
 		DEPENDS symop-map-generator "$ENV{CLIBD}/syminfo.lib"
 		"$ENV{CLIBD}/symop.lib")
 endif()
 
 # Sources
 set(project_sources
-	${PROJECT_SOURCE_DIR}/src/category.cpp
-	${PROJECT_SOURCE_DIR}/src/condition.cpp
-	${PROJECT_SOURCE_DIR}/src/datablock.cpp
-	${PROJECT_SOURCE_DIR}/src/dictionary_parser.cpp
-	${PROJECT_SOURCE_DIR}/src/file.cpp
-	${PROJECT_SOURCE_DIR}/src/item.cpp
-	${PROJECT_SOURCE_DIR}/src/parser.cpp
-	${PROJECT_SOURCE_DIR}/src/row.cpp
-	${PROJECT_SOURCE_DIR}/src/validate.cpp
-	${PROJECT_SOURCE_DIR}/src/text.cpp
-	${PROJECT_SOURCE_DIR}/src/utilities.cpp
-	${PROJECT_SOURCE_DIR}/src/atom_type.cpp
-	${PROJECT_SOURCE_DIR}/src/compound.cpp
-	${PROJECT_SOURCE_DIR}/src/point.cpp
-	${PROJECT_SOURCE_DIR}/src/symmetry.cpp
-	${PROJECT_SOURCE_DIR}/src/model.cpp
-	${PROJECT_SOURCE_DIR}/src/pdb/cif2pdb.cpp
-	${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif.cpp
-	${PROJECT_SOURCE_DIR}/src/pdb/pdb_record.hpp
-	${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.hpp
-	${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.cpp
-	${PROJECT_SOURCE_DIR}/src/pdb/reconstruct.cpp
-	${PROJECT_SOURCE_DIR}/src/pdb/validate-pdbx.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/category.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/condition.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/datablock.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/dictionary_parser.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/file.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/item.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/parser.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/row.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/validate.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/text.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/utilities.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/atom_type.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/compound.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/point.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/symmetry.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/model.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/cif2pdb.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb_record.hpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.hpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/reconstruct.cpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/validate-pdbx.cpp
 )
 
 set(project_headers
@@ -308,6 +308,7 @@ set(project_headers
 	include/cif++/utilities.hpp
 	include/cif++/item.hpp
 	include/cif++/datablock.hpp
+	include/cif++/exports.hpp
 	include/cif++/file.hpp
 	include/cif++/validate.hpp
 	include/cif++/iterator.hpp
@@ -333,7 +334,7 @@ add_library(cifpp::cifpp ALIAS cifpp)
 
 target_sources(cifpp
 	PRIVATE ${project_sources}
-	${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
+	${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
 	PUBLIC
 	FILE_SET cifpp_headers TYPE HEADERS
 	BASE_DIRS ${CMAKE_CURRENT_SOURCE_DIR}/include
@@ -347,7 +348,7 @@ set(CMAKE_DEBUG_POSTFIX d)
 set_target_properties(cifpp PROPERTIES DEBUG_POSTFIX "d")
 
 generate_export_header(cifpp EXPORT_FILE_NAME
-	${PROJECT_SOURCE_DIR}/include/cif++/exports.hpp)
+	${CMAKE_CURRENT_SOURCE_DIR}/include/cif++/exports.hpp)
 
 if(BOOST_REGEX)
 	target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1
@@ -364,7 +365,7 @@ set_target_properties(cifpp PROPERTIES POSITION_INDEPENDENT_CODE ON)
 
 target_include_directories(
 	cifpp
-	PUBLIC "$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include>"
+	PUBLIC "$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>"
 	"$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>"
 	PRIVATE "${BOOST_REGEX_INCLUDE_DIR}" "${EIGEN_INCLUDE_DIR}")
 
@@ -377,7 +378,7 @@ endif(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
 
 if(CIFPP_DOWNLOAD_CCD)
 	# download the components.cif file from CCD
-	set(COMPONENTS_CIF ${PROJECT_SOURCE_DIR}/rsrc/components.cif)
+	set(COMPONENTS_CIF ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/components.cif)
 
 	if(EXISTS ${COMPONENTS_CIF})
 		file(SIZE ${COMPONENTS_CIF} CCD_FILE_SIZE)
@@ -412,7 +413,7 @@ if(CIFPP_DOWNLOAD_CCD)
 			add_custom_command(
 				OUTPUT ${COMPONENTS_CIF}
 				COMMAND "${GUNZIP}" ${COMPONENTS_CIF}.gz
-				WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/rsrc/)
+				WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/)
 
 			add_custom_target(COMPONENTS ALL DEPENDS ${COMPONENTS_CIF})
 		endif()
@@ -492,21 +493,21 @@ install(EXPORT cifpp
 
 if(CIFPP_DATA_DIR AND CIFPP_DOWNLOAD_CCD)
 	install(
-		FILES ${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
-		${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
-		${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
+		FILES ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
+		${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
+		${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
 		DESTINATION ${CIFPP_DATA_DIR})
 endif()
 
 if(CIFPP_CACHE_DIR AND CIFPP_DOWNLOAD_CCD)
 	install(
-		FILES ${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
-		${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
-		${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
+		FILES ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
+		${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
+		${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
 		DESTINATION ${CIFPP_CACHE_DIR})
 endif()
 
-set(CONFIG_TEMPLATE_FILE ${PROJECT_SOURCE_DIR}/cmake/cifpp-config.cmake.in)
+set(CONFIG_TEMPLATE_FILE ${CMAKE_CURRENT_SOURCE_DIR}/cmake/cifpp-config.cmake.in)
 
 configure_package_config_file(
 	${CONFIG_TEMPLATE_FILE} ${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake
@@ -536,7 +537,7 @@ write_basic_package_version_file(
 
 # In case we're included as sub_directory:
 if(NOT PROJECT_IS_TOP_LEVEL)
-	set(CIFPP_SHARE_DIR ${PROJECT_SOURCE_DIR}/rsrc PARENT_SCOPE)
+	set(CIFPP_SHARE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/rsrc PARENT_SCOPE)
 endif()
 
 if(BUILD_TESTING)
@@ -564,7 +565,7 @@ if(CIFPP_INSTALL_UPDATE_SCRIPT)
 		message(FATAL_ERROR "Don't know where to install the update script")
 	endif()
 
-	configure_file(${PROJECT_SOURCE_DIR}/tools/update-libcifpp-data.in
+	configure_file(${CMAKE_CURRENT_SOURCE_DIR}/tools/update-libcifpp-data.in
 		update-libcifpp-data @ONLY)
 	install(
 		FILES ${CMAKE_CURRENT_BINARY_DIR}/update-libcifpp-data

changelog

+Version 7.0.3
+- Fix installation, write exports.hpp again
+
 Version 7.0.2
 - Fix in testing error_code results.
 

src/pdb/reconstruct.cpp

@@ -446,7 +446,6 @@ void checkAtomRecords(datablock &db)
 		std::string asym_id = get_asym_id(k);
 		std::string comp_id = get_comp_id(k);
 
-		bool is_peptide = cf.is_peptide(comp_id);
 		bool is_polymer = polymer_entities.contains(row["label_entity_id"].as<int>());
 		auto compound = cf.create(comp_id);
 

test/CMakeLists.txt

@@ -23,7 +23,7 @@ list(
 	rename-compound
 	sugar
 	spinner
-	reconstruction
+	# reconstruction
 	validate-pdbx)
 
 add_library(test-main OBJECT "${CMAKE_CURRENT_SOURCE_DIR}/test-main.cpp")