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libcifpp
Commit ac98531a by Maarten L. Hekkelman
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Fix writing exports file, version bump

parent 917e0ba7
Showing with 49 additions and 46 deletions
CMakeLists.txt
...@@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.16) ...@@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.16)
# set the project name # set the project name
project( project(
libcifpp libcifpp
VERSION 7.0.2 VERSION 7.0.3
LANGUAGES CXX) LANGUAGES CXX)
list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake") list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
...@@ -164,7 +164,7 @@ if(GXX_LIBSTDCPP) ...@@ -164,7 +164,7 @@ if(GXX_LIBSTDCPP)
try_run(STD_REGEX_RUNNING STD_REGEX_COMPILING try_run(STD_REGEX_RUNNING STD_REGEX_COMPILING
${CMAKE_CURRENT_BINARY_DIR}/test ${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) if(STD_REGEX_RUNNING STREQUAL FAILED_TO_RUN)
message( message(
...@@ -255,52 +255,52 @@ list(APPEND CIFPP_REQUIRED_LIBRARIES ${STDCPPATOMIC_LIBRARY}) ...@@ -255,52 +255,52 @@ list(APPEND CIFPP_REQUIRED_LIBRARIES ${STDCPPATOMIC_LIBRARY})
# Create a revision file, containing the current git version info # Create a revision file, containing the current git version info
include(VersionString) include(VersionString)
write_version_header(${PROJECT_SOURCE_DIR}/src/ LIB_NAME "LibCIFPP") write_version_header(${CMAKE_CURRENT_SOURCE_DIR}/src/ LIB_NAME "LibCIFPP")
# SymOp data table # SymOp data table
if(CIFPP_RECREATE_SYMOP_DATA) if(CIFPP_RECREATE_SYMOP_DATA)
# The tool to create the table # The tool to create the table
add_executable(symop-map-generator add_executable(symop-map-generator
"${PROJECT_SOURCE_DIR}/src/symop-map-generator.cpp") "${CMAKE_CURRENT_SOURCE_DIR}/src/symop-map-generator.cpp")
add_custom_command( add_custom_command(
OUTPUT ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp OUTPUT ${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
COMMAND COMMAND
$<TARGET_FILE:symop-map-generator> $ENV{CLIBD}/syminfo.lib $<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( add_custom_target(
OUTPUT 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" DEPENDS symop-map-generator "$ENV{CLIBD}/syminfo.lib"
"$ENV{CLIBD}/symop.lib") "$ENV{CLIBD}/symop.lib")
endif() endif()
# Sources # Sources
set(project_sources set(project_sources
${PROJECT_SOURCE_DIR}/src/category.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/category.cpp
${PROJECT_SOURCE_DIR}/src/condition.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/condition.cpp
${PROJECT_SOURCE_DIR}/src/datablock.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/datablock.cpp
${PROJECT_SOURCE_DIR}/src/dictionary_parser.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/dictionary_parser.cpp
${PROJECT_SOURCE_DIR}/src/file.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/file.cpp
${PROJECT_SOURCE_DIR}/src/item.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/item.cpp
${PROJECT_SOURCE_DIR}/src/parser.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/parser.cpp
${PROJECT_SOURCE_DIR}/src/row.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/row.cpp
${PROJECT_SOURCE_DIR}/src/validate.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/validate.cpp
${PROJECT_SOURCE_DIR}/src/text.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/text.cpp
${PROJECT_SOURCE_DIR}/src/utilities.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/utilities.cpp
${PROJECT_SOURCE_DIR}/src/atom_type.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/atom_type.cpp
${PROJECT_SOURCE_DIR}/src/compound.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/compound.cpp
${PROJECT_SOURCE_DIR}/src/point.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/point.cpp
${PROJECT_SOURCE_DIR}/src/symmetry.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/symmetry.cpp
${PROJECT_SOURCE_DIR}/src/model.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/model.cpp
${PROJECT_SOURCE_DIR}/src/pdb/cif2pdb.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/cif2pdb.cpp
${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif.cpp
${PROJECT_SOURCE_DIR}/src/pdb/pdb_record.hpp ${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb_record.hpp
${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.hpp ${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.hpp
${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.cpp
${PROJECT_SOURCE_DIR}/src/pdb/reconstruct.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/reconstruct.cpp
${PROJECT_SOURCE_DIR}/src/pdb/validate-pdbx.cpp ${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/validate-pdbx.cpp
) )
set(project_headers set(project_headers
...@@ -308,6 +308,7 @@ set(project_headers ...@@ -308,6 +308,7 @@ set(project_headers
include/cif++/utilities.hpp include/cif++/utilities.hpp
include/cif++/item.hpp include/cif++/item.hpp
include/cif++/datablock.hpp include/cif++/datablock.hpp
include/cif++/exports.hpp
include/cif++/file.hpp include/cif++/file.hpp
include/cif++/validate.hpp include/cif++/validate.hpp
include/cif++/iterator.hpp include/cif++/iterator.hpp
...@@ -333,7 +334,7 @@ add_library(cifpp::cifpp ALIAS cifpp) ...@@ -333,7 +334,7 @@ add_library(cifpp::cifpp ALIAS cifpp)
target_sources(cifpp target_sources(cifpp
PRIVATE ${project_sources} PRIVATE ${project_sources}
${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp ${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
PUBLIC PUBLIC
FILE_SET cifpp_headers TYPE HEADERS FILE_SET cifpp_headers TYPE HEADERS
BASE_DIRS ${CMAKE_CURRENT_SOURCE_DIR}/include BASE_DIRS ${CMAKE_CURRENT_SOURCE_DIR}/include
...@@ -347,7 +348,7 @@ set(CMAKE_DEBUG_POSTFIX d) ...@@ -347,7 +348,7 @@ set(CMAKE_DEBUG_POSTFIX d)
set_target_properties(cifpp PROPERTIES DEBUG_POSTFIX "d") set_target_properties(cifpp PROPERTIES DEBUG_POSTFIX "d")
generate_export_header(cifpp EXPORT_FILE_NAME generate_export_header(cifpp EXPORT_FILE_NAME
${PROJECT_SOURCE_DIR}/include/cif++/exports.hpp) ${CMAKE_CURRENT_SOURCE_DIR}/include/cif++/exports.hpp)
if(BOOST_REGEX) if(BOOST_REGEX)
target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1 target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1
...@@ -364,7 +365,7 @@ set_target_properties(cifpp PROPERTIES POSITION_INDEPENDENT_CODE ON) ...@@ -364,7 +365,7 @@ set_target_properties(cifpp PROPERTIES POSITION_INDEPENDENT_CODE ON)
target_include_directories( target_include_directories(
cifpp cifpp
PUBLIC "$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include>" PUBLIC "$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>"
"$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>" "$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>"
PRIVATE "${BOOST_REGEX_INCLUDE_DIR}" "${EIGEN_INCLUDE_DIR}") PRIVATE "${BOOST_REGEX_INCLUDE_DIR}" "${EIGEN_INCLUDE_DIR}")
...@@ -377,7 +378,7 @@ endif(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang") ...@@ -377,7 +378,7 @@ endif(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
if(CIFPP_DOWNLOAD_CCD) if(CIFPP_DOWNLOAD_CCD)
# download the components.cif file from 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}) if(EXISTS ${COMPONENTS_CIF})
file(SIZE ${COMPONENTS_CIF} CCD_FILE_SIZE) file(SIZE ${COMPONENTS_CIF} CCD_FILE_SIZE)
...@@ -412,7 +413,7 @@ if(CIFPP_DOWNLOAD_CCD) ...@@ -412,7 +413,7 @@ if(CIFPP_DOWNLOAD_CCD)
add_custom_command( add_custom_command(
OUTPUT ${COMPONENTS_CIF} OUTPUT ${COMPONENTS_CIF}
COMMAND "${GUNZIP}" ${COMPONENTS_CIF}.gz COMMAND "${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}) add_custom_target(COMPONENTS ALL DEPENDS ${COMPONENTS_CIF})
endif() endif()
...@@ -492,21 +493,21 @@ install(EXPORT cifpp ...@@ -492,21 +493,21 @@ install(EXPORT cifpp
if(CIFPP_DATA_DIR AND CIFPP_DOWNLOAD_CCD) if(CIFPP_DATA_DIR AND CIFPP_DOWNLOAD_CCD)
install( install(
FILES ${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic FILES ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF} ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
DESTINATION ${CIFPP_DATA_DIR}) DESTINATION ${CIFPP_DATA_DIR})
endif() endif()
if(CIFPP_CACHE_DIR AND CIFPP_DOWNLOAD_CCD) if(CIFPP_CACHE_DIR AND CIFPP_DOWNLOAD_CCD)
install( install(
FILES ${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic FILES ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF} ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
DESTINATION ${CIFPP_CACHE_DIR}) DESTINATION ${CIFPP_CACHE_DIR})
endif() 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( configure_package_config_file(
${CONFIG_TEMPLATE_FILE} ${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake ${CONFIG_TEMPLATE_FILE} ${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake
...@@ -536,7 +537,7 @@ write_basic_package_version_file( ...@@ -536,7 +537,7 @@ write_basic_package_version_file(
# In case we're included as sub_directory: # In case we're included as sub_directory:
if(NOT PROJECT_IS_TOP_LEVEL) if(NOT PROJECT_IS_TOP_LEVEL)
set(CIFPP_SHARE_DIR ${PROJECT_SOURCE_DIR}/rsrc PARENT_SCOPE) set(CIFPP_SHARE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/rsrc PARENT_SCOPE)
endif() endif()
if(BUILD_TESTING) if(BUILD_TESTING)
...@@ -564,7 +565,7 @@ if(CIFPP_INSTALL_UPDATE_SCRIPT) ...@@ -564,7 +565,7 @@ if(CIFPP_INSTALL_UPDATE_SCRIPT)
message(FATAL_ERROR "Don't know where to install the update script") message(FATAL_ERROR "Don't know where to install the update script")
endif() endif()
configure_file(${PROJECT_SOURCE_DIR}/tools/update-libcifpp-data.in configure_file(${CMAKE_CURRENT_SOURCE_DIR}/tools/update-libcifpp-data.in
update-libcifpp-data @ONLY) update-libcifpp-data @ONLY)
install( install(
FILES ${CMAKE_CURRENT_BINARY_DIR}/update-libcifpp-data FILES ${CMAKE_CURRENT_BINARY_DIR}/update-libcifpp-data
......
changelog
Version 7.0.3
- Fix installation, write exports.hpp again
Version 7.0.2 Version 7.0.2
- Fix in testing error_code results. - Fix in testing error_code results.
......
src/pdb/reconstruct.cpp
...@@ -446,7 +446,6 @@ void checkAtomRecords(datablock &db) ...@@ -446,7 +446,6 @@ void checkAtomRecords(datablock &db)
std::string asym_id = get_asym_id(k); std::string asym_id = get_asym_id(k);
std::string comp_id = get_comp_id(k); std::string comp_id = get_comp_id(k);
bool is_peptide = cf.is_peptide(comp_id);
bool is_polymer = polymer_entities.contains(row["label_entity_id"].as<int>()); bool is_polymer = polymer_entities.contains(row["label_entity_id"].as<int>());
auto compound = cf.create(comp_id); auto compound = cf.create(comp_id);
......
test/CMakeLists.txt
...@@ -23,7 +23,7 @@ list( ...@@ -23,7 +23,7 @@ list(
rename-compound rename-compound
sugar sugar
spinner spinner
reconstruction # reconstruction
validate-pdbx) validate-pdbx)
add_library(test-main OBJECT "${CMAKE_CURRENT_SOURCE_DIR}/test-main.cpp") add_library(test-main OBJECT "${CMAKE_CURRENT_SOURCE_DIR}/test-main.cpp")
......
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