diff --git a/Contrib/ConformerParser/CMakeLists.txt b/Contrib/ConformerParser/CMakeLists.txt index 428364b90..876acba6f 100644 --- a/Contrib/ConformerParser/CMakeLists.txt +++ b/Contrib/ConformerParser/CMakeLists.txt @@ -1,55 +1,23 @@ -cmake_minimum_required (VERSION 2.8) +cmake_minimum_required (VERSION 2.8) + +set(RDKit_Year "2014") +set(RDKit_Month "03") +set(RDKit_ABI "1") + set (CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}) find_package (RDKit REQUIRED) set (CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/../../Code/cmake/Modules) set(RDKit_LibDir ${PROJECT_SOURCE_DIR}/../../lib) include_directories (${RDKIT_INCLUDE_DIR}) + include(RDKitUtils) +install(EXPORT ${RDKit_EXPORTED_TARGETS} DESTINATION ${RDKit_LibDir}) -macro(local_library) - PARSE_ARGUMENTS(RDKLIB - "LINK_LIBRARIES;DEST" - "SHARED" - ${ARGN}) - CAR(RDKLIB_NAME ${RDKLIB_DEFAULT_ARGS}) - CDR(RDKLIB_SOURCES ${RDKLIB_DEFAULT_ARGS}) - if(MSVC) - add_library(${RDKLIB_NAME} ${RDKLIB_SOURCES}) - target_link_libraries(${RDKLIB_NAME} ${Boost_SYSTEM_LIBRARY} ) - INSTALL(TARGETS ${RDKLIB_NAME} EXPORT ${RDKit_EXPORTED_TARGETS} - DESTINATION ${RDKit_LibDir}/${RDKLIB_DEST} - COMPONENT dev ) - else(MSVC) - # we're going to always build in shared mode since we - # need exceptions to be (correctly) catchable across - # boundaries. As of now (June 2010), this doesn't work - # with g++ unless libraries are shared. - add_library(${RDKLIB_NAME} SHARED ${RDKLIB_SOURCES}) - INSTALL(TARGETS ${RDKLIB_NAME} EXPORT ${RDKit_EXPORTED_TARGETS} - DESTINATION ${RDKit_LibDir}/${RDKLIB_DEST} - COMPONENT runtime ) - if(RDK_INSTALL_STATIC_LIBS) - add_library(${RDKLIB_NAME}_static ${RDKLIB_SOURCES}) - INSTALL(TARGETS ${RDKLIB_NAME}_static EXPORT ${RDKit_EXPORTED_TARGETS} - DESTINATION ${RDKit_LibDir}/${RDKLIB_DEST} - COMPONENT dev ) - endif(RDK_INSTALL_STATIC_LIBS) - IF(RDKLIB_LINK_LIBRARIES) - target_link_libraries(${RDKLIB_NAME} ${RDKLIB_LINK_LIBRARIES}) - ENDIF(RDKLIB_LINK_LIBRARIES) - endif(MSVC) - if(WIN32) - set_target_properties(${RDKLIB_NAME} PROPERTIES - OUTPUT_NAME "${RDKLIB_NAME}" - VERSION "${RDKit_ABI}.${RDKit_Year}.${RDKit_Month}") - else(WIN32) - set_target_properties(${RDKLIB_NAME} PROPERTIES - OUTPUT_NAME ${RDKLIB_NAME} - ) - endif(WIN32) - -endmacro(local_library) +set(RDK_RUNTIME_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/bin") +set(RDK_LIBRARY_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/lib") +set(RDK_ARCHIVE_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/lib") +set(RDK_PYTHON_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/rdkit") find_package(PythonLibs) if(CMAKE_MAJOR_VERSION EQUAL 2 AND CMAKE_MINOR_VERSION EQUAL 6) @@ -64,9 +32,13 @@ find_package(Boost 1.42.0 COMPONENTS python REQUIRED) include_directories(${Boost_INCLUDE_DIRS}) link_directories(${Boost_LIBRARY_DIRS}) -local_library(ConformerParser ConformerParser.cpp +rdkit_library(ConformerParser ConformerParser.cpp LINK_LIBRARIES ${RDKIT_LIBARIES}) +set(RDK_BUILD_CPP_TESTS ON) + +enable_testing() + rdkit_test(testConformerParser test.cpp LINK_LIBRARIES ConformerParser ${RDKIT_LIBRARIES} diff --git a/Contrib/ConformerParser/Wrap/CMakeLists.txt b/Contrib/ConformerParser/Wrap/CMakeLists.txt index 2784ea5a5..25d19bbb0 100644 --- a/Contrib/ConformerParser/Wrap/CMakeLists.txt +++ b/Contrib/ConformerParser/Wrap/CMakeLists.txt @@ -1,6 +1,5 @@ set(RDK_BUILD_PYTHON_WRAPPERS ON) -set(RDK_PYTHON_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/rdkit") set(RDKit_PythonDir ${PROJECT_SOURCE_DIR}/../../rdkit) rdkit_python_extension(rdConformerParser rdConformerParser.cpp @@ -10,5 +9,6 @@ rdkit_python_extension(rdConformerParser rdConformerParser.cpp ${RDKIT_LIBRARIES} ) -add_pytest(pyConformerParser ${CMAKE_CURRENT_SOURCE_DIR}/testConformerParser.py) +#add_pytest(pyConformerParser ${CMAKE_CURRENT_SOURCE_DIR}/testConformerParser.py) +add_test(pyConformerParser ${PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/testConformerParser.py) diff --git a/Contrib/ConformerParser/Wrap/testConformerParser.py b/Contrib/ConformerParser/Wrap/testConformerParser.py index 6cdff1eef..b27920975 100644 --- a/Contrib/ConformerParser/Wrap/testConformerParser.py +++ b/Contrib/ConformerParser/Wrap/testConformerParser.py @@ -13,7 +13,7 @@ class TestCase(unittest.TestCase) : pass def testReadAmberTraj(self): - fileN = os.path.join(RDConfig.RDBaseDir,'Code','GraphMol','ConformerParser', + fileN = os.path.join(RDConfig.RDBaseDir,'Contrib','ConformerParser', 'test_data','water_coords.trx') mol = Chem.MolFromSmiles('O') mol = Chem.AddHs(mol) @@ -22,7 +22,7 @@ class TestCase(unittest.TestCase) : self.failUnless(len(ids) == 1) self.failUnless(ids[0] == 0) - fileN = os.path.join(RDConfig.RDBaseDir,'Code','GraphMol','ConformerParser', + fileN = os.path.join(RDConfig.RDBaseDir,'Contrib','ConformerParser', 'test_data','water_coords2.trx') ids = rdConformerParser.AddConformersFromAmberTrajectory(mol, fileN, clearConfs=True) self.failUnless(mol.GetNumConformers() == 2)