ConformerParser updated

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} 

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)
 

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)