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mhekkelmhekkel
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Fix writing exports file, version bump
1 parent 917e0ba commit ac98531

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4 files changed

+49
-46
lines changed

4 files changed

+49
-46
lines changed

‎CMakeLists.txt‎

Lines changed: 45 additions & 44 deletions
Original file line numberDiff line numberDiff line change
@@ -27,7 +27,7 @@ cmake_minimum_required(VERSION 3.16)
2727
# set the project name
2828
project(
2929
libcifpp
30-
VERSION 7.0.2
30+
VERSION 7.0.3
3131
LANGUAGES CXX)
3232

3333
list(PREPEND CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake")
@@ -164,7 +164,7 @@ if(GXX_LIBSTDCPP)
164164

165165
try_run(STD_REGEX_RUNNING STD_REGEX_COMPILING
166166
${CMAKE_CURRENT_BINARY_DIR}/test
167-
${PROJECT_SOURCE_DIR}/cmake/test-rx.cpp)
167+
${CMAKE_CURRENT_SOURCE_DIR}/cmake/test-rx.cpp)
168168

169169
if(STD_REGEX_RUNNING STREQUAL FAILED_TO_RUN)
170170
message(
@@ -255,59 +255,60 @@ list(APPEND CIFPP_REQUIRED_LIBRARIES ${STDCPPATOMIC_LIBRARY})
255255

256256
# Create a revision file, containing the current git version info
257257
include(VersionString)
258-
write_version_header(${PROJECT_SOURCE_DIR}/src/ LIB_NAME "LibCIFPP")
258+
write_version_header(${CMAKE_CURRENT_SOURCE_DIR}/src/ LIB_NAME "LibCIFPP")
259259

260260
# SymOp data table
261261
if(CIFPP_RECREATE_SYMOP_DATA)
262262
# The tool to create the table
263263
add_executable(symop-map-generator
264-
"${PROJECT_SOURCE_DIR}/src/symop-map-generator.cpp")
264+
"${CMAKE_CURRENT_SOURCE_DIR}/src/symop-map-generator.cpp")
265265

266266
add_custom_command(
267-
OUTPUT ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
267+
OUTPUT ${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
268268
COMMAND
269269
$<TARGET_FILE:symop-map-generator> $ENV{CLIBD}/syminfo.lib
270-
$ENV{CLIBD}/symop.lib ${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp)
270+
$ENV{CLIBD}/symop.lib ${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp)
271271

272272
add_custom_target(
273273
OUTPUT
274-
${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
274+
${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
275275
DEPENDS symop-map-generator "$ENV{CLIBD}/syminfo.lib"
276276
"$ENV{CLIBD}/symop.lib")
277277
endif()
278278

279279
# Sources
280280
set(project_sources
281-
${PROJECT_SOURCE_DIR}/src/category.cpp
282-
${PROJECT_SOURCE_DIR}/src/condition.cpp
283-
${PROJECT_SOURCE_DIR}/src/datablock.cpp
284-
${PROJECT_SOURCE_DIR}/src/dictionary_parser.cpp
285-
${PROJECT_SOURCE_DIR}/src/file.cpp
286-
${PROJECT_SOURCE_DIR}/src/item.cpp
287-
${PROJECT_SOURCE_DIR}/src/parser.cpp
288-
${PROJECT_SOURCE_DIR}/src/row.cpp
289-
${PROJECT_SOURCE_DIR}/src/validate.cpp
290-
${PROJECT_SOURCE_DIR}/src/text.cpp
291-
${PROJECT_SOURCE_DIR}/src/utilities.cpp
292-
${PROJECT_SOURCE_DIR}/src/atom_type.cpp
293-
${PROJECT_SOURCE_DIR}/src/compound.cpp
294-
${PROJECT_SOURCE_DIR}/src/point.cpp
295-
${PROJECT_SOURCE_DIR}/src/symmetry.cpp
296-
${PROJECT_SOURCE_DIR}/src/model.cpp
297-
${PROJECT_SOURCE_DIR}/src/pdb/cif2pdb.cpp
298-
${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif.cpp
299-
${PROJECT_SOURCE_DIR}/src/pdb/pdb_record.hpp
300-
${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.hpp
301-
${PROJECT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.cpp
302-
${PROJECT_SOURCE_DIR}/src/pdb/reconstruct.cpp
303-
${PROJECT_SOURCE_DIR}/src/pdb/validate-pdbx.cpp
281+
${CMAKE_CURRENT_SOURCE_DIR}/src/category.cpp
282+
${CMAKE_CURRENT_SOURCE_DIR}/src/condition.cpp
283+
${CMAKE_CURRENT_SOURCE_DIR}/src/datablock.cpp
284+
${CMAKE_CURRENT_SOURCE_DIR}/src/dictionary_parser.cpp
285+
${CMAKE_CURRENT_SOURCE_DIR}/src/file.cpp
286+
${CMAKE_CURRENT_SOURCE_DIR}/src/item.cpp
287+
${CMAKE_CURRENT_SOURCE_DIR}/src/parser.cpp
288+
${CMAKE_CURRENT_SOURCE_DIR}/src/row.cpp
289+
${CMAKE_CURRENT_SOURCE_DIR}/src/validate.cpp
290+
${CMAKE_CURRENT_SOURCE_DIR}/src/text.cpp
291+
${CMAKE_CURRENT_SOURCE_DIR}/src/utilities.cpp
292+
${CMAKE_CURRENT_SOURCE_DIR}/src/atom_type.cpp
293+
${CMAKE_CURRENT_SOURCE_DIR}/src/compound.cpp
294+
${CMAKE_CURRENT_SOURCE_DIR}/src/point.cpp
295+
${CMAKE_CURRENT_SOURCE_DIR}/src/symmetry.cpp
296+
${CMAKE_CURRENT_SOURCE_DIR}/src/model.cpp
297+
${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/cif2pdb.cpp
298+
${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif.cpp
299+
${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb_record.hpp
300+
${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.hpp
301+
${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/pdb2cif_remark_3.cpp
302+
${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/reconstruct.cpp
303+
${CMAKE_CURRENT_SOURCE_DIR}/src/pdb/validate-pdbx.cpp
304304
)
305305

306306
set(project_headers
307307
include/cif++.hpp
308308
include/cif++/utilities.hpp
309309
include/cif++/item.hpp
310310
include/cif++/datablock.hpp
311+
include/cif++/exports.hpp
311312
include/cif++/file.hpp
312313
include/cif++/validate.hpp
313314
include/cif++/iterator.hpp
@@ -333,7 +334,7 @@ add_library(cifpp::cifpp ALIAS cifpp)
333334

334335
target_sources(cifpp
335336
PRIVATE ${project_sources}
336-
${PROJECT_SOURCE_DIR}/src/symop_table_data.hpp
337+
${CMAKE_CURRENT_SOURCE_DIR}/src/symop_table_data.hpp
337338
PUBLIC
338339
FILE_SET cifpp_headers TYPE HEADERS
339340
BASE_DIRS ${CMAKE_CURRENT_SOURCE_DIR}/include
@@ -347,7 +348,7 @@ set(CMAKE_DEBUG_POSTFIX d)
347348
set_target_properties(cifpp PROPERTIES DEBUG_POSTFIX "d")
348349

349350
generate_export_header(cifpp EXPORT_FILE_NAME
350-
${PROJECT_SOURCE_DIR}/include/cif++/exports.hpp)
351+
${CMAKE_CURRENT_SOURCE_DIR}/include/cif++/exports.hpp)
351352

352353
if(BOOST_REGEX)
353354
target_compile_definitions(cifpp PRIVATE USE_BOOST_REGEX=1
@@ -364,7 +365,7 @@ set_target_properties(cifpp PROPERTIES POSITION_INDEPENDENT_CODE ON)
364365

365366
target_include_directories(
366367
cifpp
367-
PUBLIC "$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/include>"
368+
PUBLIC "$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>"
368369
"$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>"
369370
PRIVATE "${BOOST_REGEX_INCLUDE_DIR}" "${EIGEN_INCLUDE_DIR}")
370371

@@ -377,7 +378,7 @@ endif(CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang")
377378

378379
if(CIFPP_DOWNLOAD_CCD)
379380
# download the components.cif file from CCD
380-
set(COMPONENTS_CIF ${PROJECT_SOURCE_DIR}/rsrc/components.cif)
381+
set(COMPONENTS_CIF ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/components.cif)
381382

382383
if(EXISTS ${COMPONENTS_CIF})
383384
file(SIZE ${COMPONENTS_CIF} CCD_FILE_SIZE)
@@ -412,7 +413,7 @@ if(CIFPP_DOWNLOAD_CCD)
412413
add_custom_command(
413414
OUTPUT ${COMPONENTS_CIF}
414415
COMMAND "${GUNZIP}" ${COMPONENTS_CIF}.gz
415-
WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}/rsrc/)
416+
WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/)
416417

417418
add_custom_target(COMPONENTS ALL DEPENDS ${COMPONENTS_CIF})
418419
endif()
@@ -492,21 +493,21 @@ install(EXPORT cifpp
492493

493494
if(CIFPP_DATA_DIR AND CIFPP_DOWNLOAD_CCD)
494495
install(
495-
FILES ${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
496-
${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
497-
${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
496+
FILES ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
497+
${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
498+
${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
498499
DESTINATION ${CIFPP_DATA_DIR})
499500
endif()
500501

501502
if(CIFPP_CACHE_DIR AND CIFPP_DOWNLOAD_CCD)
502503
install(
503-
FILES ${PROJECT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
504-
${PROJECT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
505-
${PROJECT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
504+
FILES ${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ddl.dic
505+
${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_pdbx.dic
506+
${CMAKE_CURRENT_SOURCE_DIR}/rsrc/mmcif_ma.dic ${COMPONENTS_CIF}
506507
DESTINATION ${CIFPP_CACHE_DIR})
507508
endif()
508509

509-
set(CONFIG_TEMPLATE_FILE ${PROJECT_SOURCE_DIR}/cmake/cifpp-config.cmake.in)
510+
set(CONFIG_TEMPLATE_FILE ${CMAKE_CURRENT_SOURCE_DIR}/cmake/cifpp-config.cmake.in)
510511

511512
configure_package_config_file(
512513
${CONFIG_TEMPLATE_FILE} ${CMAKE_CURRENT_BINARY_DIR}/cifpp/cifpp-config.cmake
@@ -536,7 +537,7 @@ write_basic_package_version_file(
536537

537538
# In case we're included as sub_directory:
538539
if(NOT PROJECT_IS_TOP_LEVEL)
539-
set(CIFPP_SHARE_DIR ${PROJECT_SOURCE_DIR}/rsrc PARENT_SCOPE)
540+
set(CIFPP_SHARE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/rsrc PARENT_SCOPE)
540541
endif()
541542

542543
if(BUILD_TESTING)
@@ -564,7 +565,7 @@ if(CIFPP_INSTALL_UPDATE_SCRIPT)
564565
message(FATAL_ERROR "Don't know where to install the update script")
565566
endif()
566567

567-
configure_file(${PROJECT_SOURCE_DIR}/tools/update-libcifpp-data.in
568+
configure_file(${CMAKE_CURRENT_SOURCE_DIR}/tools/update-libcifpp-data.in
568569
update-libcifpp-data @ONLY)
569570
install(
570571
FILES ${CMAKE_CURRENT_BINARY_DIR}/update-libcifpp-data

‎changelog‎

Lines changed: 3 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,6 @@
1+
Version 7.0.3
2+
- Fix installation, write exports.hpp again
3+
14
Version 7.0.2
25
- Fix in testing error_code results.
36

‎src/pdb/reconstruct.cpp‎

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -446,7 +446,6 @@ void checkAtomRecords(datablock &db)
446446
std::string asym_id = get_asym_id(k);
447447
std::string comp_id = get_comp_id(k);
448448

449-
bool is_peptide = cf.is_peptide(comp_id);
450449
bool is_polymer = polymer_entities.contains(row["label_entity_id"].as<int>());
451450
auto compound = cf.create(comp_id);
452451

‎test/CMakeLists.txt‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -23,7 +23,7 @@ list(
2323
rename-compound
2424
sugar
2525
spinner
26-
reconstruction
26+
# reconstruction
2727
validate-pdbx)
2828

2929
add_library(test-main OBJECT "${CMAKE_CURRENT_SOURCE_DIR}/test-main.cpp")

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