diff --git a/CMakeLists.txt b/CMakeLists.txt index 9c012e6..0eda58d 100644 --- a/CMakeLists.txt +++ b/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 $ $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) + ${CMAKE_CURRENT_SOURCE_DIR}/include/cif++/exports.hpp) if(BOOST_REGEX) target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1 @@ -364,7 +365,7 @@ set_target_properties(cifpp PROPERTIES POSITION_INDEPENDENT_CODE ON) target_include_directories( cifpp - PUBLIC "$" + PUBLIC "$" "$" 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 ${CMAKE_CURRENT_BINARY_DIR}/update-libcifpp-data diff --git a/changelog b/changelog index 9c18f78..14c4e6f 100644 --- a/changelog +++ b/changelog @@ -1,3 +1,6 @@ +Version 7.0.3 +- Fix installation, write exports.hpp again + Version 7.0.2 - Fix in testing error_code results. diff --git a/src/pdb/reconstruct.cpp b/src/pdb/reconstruct.cpp index 78e07fa..9bb4804 100644 --- a/src/pdb/reconstruct.cpp +++ b/src/pdb/reconstruct.cpp @@ -446,7 +446,6 @@ void checkAtomRecords(datablock &db) std::string asym_id = get_asym_id(k); std::string comp_id = get_comp_id(k); - bool is_peptide = cf.is_peptide(comp_id); bool is_polymer = polymer_entities.contains(row["label_entity_id"].as()); auto compound = cf.create(comp_id); diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt index 0c2b699..1c6a194 100644 --- a/test/CMakeLists.txt +++ b/test/CMakeLists.txt @@ -23,7 +23,7 @@ list( rename-compound sugar spinner - reconstruction + # reconstruction validate-pdbx) add_library(test-main OBJECT "${CMAKE_CURRENT_SOURCE_DIR}/test-main.cpp")