Drude wrapper (#4871)

* modifiy CMakeLists.txt to generate drude fortran wrapper

* modify doxyfile and wrapper generation wrapper

plugins/drude/CMakeLists.txt

@@ -12,6 +12,8 @@
 #   libOpenMMDrude_static.a
 #----------------------------------------------------
 
+#INCLUDE(Dart)
+
 # The source is organized into subdirectories, but we handle them all from
 # this CMakeLists file rather than letting CMake visit them as SUBDIRS.
 SET(OPENMM_DRUDE_PLUGIN_SOURCE_SUBDIRS . openmmapi serialization)
@@ -62,6 +64,14 @@ ENDFOREACH(subdir)
 
 # ----------------------------------------------------------------------------
 
+# If API_DRUDE wrappers are being generated, and add them to the build.
+IF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
+    ADD_SUBDIRECTORY(wrappers)
+    SET(SOURCE_DRUDE_FILES ${SOURCE_DRUDE_FILES} wrappers/DrudeOpenMMCWrapper.cpp  wrappers/DrudeOpenMMFortranWrapper.cpp)
+    SET_SOURCE_FILES_PROPERTIES(wrappers/DrudeOpenMMCWrapper.cpp wrappers/DrudeOpenMMFortranWrapper.cpp PROPERTIES GENERATED TRUE)
+ENDIF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
+
+
 INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
 
 ADD_LIBRARY(${SHARED_DRUDE_TARGET} SHARED ${SOURCE_DRUDE_FILES} ${SOURCE_DRUDE_INCLUDE_FILES} ${API_DRUDE_ABS_INCLUDE_FILES})
@@ -75,6 +85,14 @@ IF(OPENMM_BUILD_STATIC_LIB)
   SET_TARGET_PROPERTIES(${STATIC_DRUDE_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_LINK_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_DRUDE_BUILDING_STATIC_LIBRARY -DOPENMM_USE_STATIC_LIBRARIES -DOPENMM_BUILDING_STATIC_LIBRARY -DLEPTON_USE_STATIC_LIBRARIES -DLEPTON_BUILDING_STATIC_LIBRARY")
 ENDIF(OPENMM_BUILD_STATIC_LIB)
 
+IF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
+    ADD_DEPENDENCIES(${SHARED_DRUDE_TARGET} DrudeApiWrappers)
+    IF(OPENMM_BUILD_STATIC_LIB)
+        ADD_DEPENDENCIES(${STATIC_DRUDE_TARGET} DrudeApiWrappers)
+    ENDIF(OPENMM_BUILD_STATIC_LIB)
+ENDIF(OPENMM_BUILD_C_AND_FORTRAN_WRAPPERS)
+
+
 # ----------------------------------------------------------------------------
 
 # On Linux need to link to libdl

plugins/drude/wrappers/CMakeLists.txt

+# WRAPPER_DOXYGEN_DIR is a workspace directory where wrapper files will be created
+set(WRAPPER_DOXYGEN_DIR "${CMAKE_CURRENT_BINARY_DIR}/doxygen")
+file(MAKE_DIRECTORY "${WRAPPER_DOXYGEN_DIR}")
+
+# Step 1 - Create Doxyfile to point to OpenMM headers
+configure_file(
+    ${CMAKE_CURRENT_SOURCE_DIR}/Doxyfile.in
+    ${WRAPPER_DOXYGEN_DIR}/Doxyfile
+    @ONLY
+)
+
+# Step 2 - Run doxygen to analyze the headers
+add_custom_command(
+    OUTPUT "${WRAPPER_DOXYGEN_DIR}/xml/index.xml"
+    COMMAND "${DOXYGEN_EXECUTABLE}"
+    DEPENDS "${WRAPPER_DOXYGEN_DIR}/Doxyfile"
+    WORKING_DIRECTORY "${WRAPPER_DOXYGEN_DIR}"
+    COMMENT "Parsing OpenMM header files with Doxygen..."
+)
+
+# Step 3 - Generate the wrappers
+ADD_CUSTOM_COMMAND(OUTPUT DrudeOpenMMCWrapper.h DrudeOpenMMCWrapper.cpp DrudeOpenMMFortranModule.f90 DrudeOpenMMFortranWrapper.cpp
+     COMMAND ${PYTHON_EXECUTABLE} "${CMAKE_CURRENT_SOURCE_DIR}/generateDrudeWrappers.py" "${WRAPPER_DOXYGEN_DIR}/xml" "${CMAKE_CURRENT_BINARY_DIR}"
+     DEPENDS "${WRAPPER_DOXYGEN_DIR}/xml/index.xml" "${CMAKE_CURRENT_SOURCE_DIR}/generateDrudeWrappers.py")
+
+ADD_CUSTOM_TARGET(DrudeApiWrappers DEPENDS DrudeOpenMMCWrapper.h DrudeOpenMMCWrapper.cpp DrudeOpenMMFortranModule.f90 DrudeOpenMMFortranWrapper.cpp)
+
+INSTALL_FILES(/include FILES DrudeOpenMMCWrapper.h DrudeOpenMMFortranModule.f90)