Merge pull request #17 from RMeli/update/openbabel3

Support OpenBabel 3

CMakeLists.txt

@@ -28,7 +28,13 @@ set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/${CMAKE_INSTALL_BINDIR})
 #dependencies
 find_package(CUDA REQUIRED)
 find_package(Boost REQUIRED COMPONENTS regex unit_test_framework program_options system filesystem iostreams)
-find_package(OpenBabel2 REQUIRED)
+find_package(OpenBabel2)
+if(${OPENBABEL2_FOUND})
+  include_directories(SYSTEM ${OPENBABEL2_INCLUDE_DIR})
+else()
+  find_package(OpenBabel3 REQUIRED)
+  include_directories(SYSTEM ${OPENBABEL3_INCLUDE_DIR})
+endif()
 
 # configure a header file to pass some of the CMake settings
 # to the source code
@@ -67,7 +73,6 @@ include_directories("${PROJECT_BINARY_DIR}")
 include_directories(${CMAKE_SOURCE_DIR}/include)
 include_directories(${PROJECT_BINARY_DIR}/include)
 include_directories(SYSTEM ${CUDA_INCLUDE_DIRS})
-include_directories(SYSTEM ${OPENBABEL2_INCLUDE_DIR})
 include_directories(SYSTEM ${Boost_INCLUDE_DIR})
 
 add_subdirectory(src)

cmake/Modules/FindOpenBabel2.cmake

@@ -72,4 +72,3 @@ message("Setting openbabel found ${OPENBABEL2_FOUND}")
 
   mark_as_advanced(OPENBABEL2_INCLUDE_DIR OPENBABEL2_LIBRARIES)
 endif()
-

cmake/Modules/FindOpenBabel3.cmake

@@ -0,0 +1,75 @@
+# FindOpenBabel.cmake
+# Try to find Open Babel headers and libraries
+# Defines:
+#
+#  OPENBABEL3_FOUND - system has Open Babel
+#  OPENBABEL3_INCLUDE_DIR - the Open Babel include directory
+#  OPENBABEL3_LIBRARIES - Link these to use Open Babel
+#  IF OPENBABEL_DIR is defined, will look there first
+
+if(OPENBABEL3_INCLUDE_DIR AND OPENBABEL3_LIBRARIES)
+  # in cache already or user-specified
+  set(OPENBABEL3_FOUND TRUE)
+
+else()
+
+  if(NOT OPENBABEL3_INCLUDE_DIR)
+      find_path(OPENBABEL3_INCLUDE_DIR openbabel/obconversion.h
+        PATHS
+        ${OPENBABEL_DIR}/include/openbabel3
+        ${OPENBABEL_DIR}/include
+        $ENV{OPENBABEL_INCLUDE_DIR}/openbabel3
+        $ENV{OPENBABEL_INCLUDE_DIR}
+        $ENV{OPENBABEL_INCLUDE_PATH}/openbabel3
+        $ENV{OPENBABEL_INCLUDE_PATH}
+        $ENV{OPENBABEL_DIR}/include/openbabel3
+        $ENV{OPENBABEL_DIR}/include
+        $ENV{OPENBABEL_PATH}/include/openbabel3
+        $ENV{OPENBABEL_PATH}/include
+        $ENV{OPENBABEL_BASE}/include/openbabel3
+        $ENV{OPENBABEL_BASE}/include
+        /usr/include/openbabel3
+        /usr/include
+        /usr/local/include/openbabel3
+        /usr/local/include
+        /usr/local/openbabel/include/openbabel3
+        /usr/local/openbabel/include
+        /usr/local/openbabel3/include/openbabel3
+        /usr/local/openbabel3/include
+        ~/include/openbabel3
+        ~/include
+      )
+    if(OPENBABEL3_INCLUDE_DIR)
+      message(STATUS "Found Open Babel include files at ${OPENBABEL3_INCLUDE_DIR}")
+    endif()
+  endif()
+
+  if(NOT OPENBABEL3_LIBRARIES)
+  find_library(OPENBABEL3_LIBRARIES NAMES openbabel openbabel3
+      HINTS
+      ${OPENBABEL_DIR}/lib
+      ${OPENBABEL_DIR}/windows-vc2008/build/src/Release
+      ${OPENBABEL_DIR}/build/src/Release
+      PATHS
+      $ENV{OPENBABEL_DIR}/lib
+      $ENV{OPENBABEL_DIR}/windows-vc2008/build/src/Release
+      $ENV{OPENBABEL_PATH}/lib
+      $ENV{OPENBABEL_BASE}/lib
+      /usr/lib
+      /usr/local/lib
+      ~/lib
+      $ENV{LD_LIBRARY_PATH}
+    )
+    if(OPENBABEL3_LIBRARIES)
+      message(STATUS "Found Open Babel library at ${OPENBABEL3_LIBRARIES}")
+    endif()
+  endif()
+
+  if(OPENBABEL3_INCLUDE_DIR AND OPENBABEL3_LIBRARIES)
+    set(OPENBABEL3_FOUND TRUE)
+message("Setting openbabel found ${OPENBABEL3_FOUND}")
+  endif()
+
+  mark_as_advanced(OPENBABEL3_INCLUDE_DIR OPENBABEL3_LIBRARIES)
+endif()
+