Merge branch 'master' into qc

platforms/opencl/CMakeLists.txt

 #---------------------------------------------------
 # OpenMM OpenCL Platform
 #
-# Creates OpenMM library, base name=OpenMMOpenCL.
-# Default libraries are shared & optimized. Variants
-# are created for static (_static) and debug (_d).
+# Creates OpenMMOpenCL library.
 #
 # Windows:
-#   OpenMMOpenCL[_d].dll
-#   OpenMMOpenCL[_d].lib
-#   OpenMMOpenCL_static[_d].lib
+#   OpenMMOpenCL.dll
+#   OpenMMOpenCL.lib
+#   OpenMMOpenCL_static.lib
 # Unix:
-#   libOpenMMOpenCL[_d].so
-#   libOpenMMOpenCL_static[_d].a
+#   libOpenMMOpenCL.so
+#   libOpenMMOpenCL_static.a
 #----------------------------------------------------
 
 set(OPENMM_BUILD_OPENCL_TESTS TRUE CACHE BOOL "Whether to build OpenCL test cases")
@@ -33,19 +31,6 @@ SET(SHARED_TARGET ${OPENMMOPENCL_LIBRARY_NAME})
 SET(STATIC_TARGET ${OPENMMOPENCL_LIBRARY_NAME}_static)
 
 
-# Ensure that debug libraries have "_d" appended to their names.
-# CMake gets this right on Windows automatically with this definition.
-IF (MSVC)
-    SET(CMAKE_DEBUG_POSTFIX "_d" CACHE INTERNAL "" FORCE)
-ENDIF (MSVC)
-
-# But on Unix or Cygwin we have to add the suffix manually
-IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
-    SET(SHARED_TARGET ${SHARED_TARGET}_d)
-    SET(STATIC_TARGET ${STATIC_TARGET}_d)
-ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
-
-
 # These are all the places to search for header files which are
 # to be part of the API.
 SET(API_INCLUDE_DIRS) # start empty

platforms/opencl/include/OpenCLIntegrationUtilities.h

@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2009-2013 Stanford University and the Authors.      *
+ * Portions copyright (c) 2009-2014 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -148,6 +148,8 @@ private:
     OpenCLArray* vsite3AvgWeights;
     OpenCLArray* vsiteOutOfPlaneAtoms;
     OpenCLArray* vsiteOutOfPlaneWeights;
+    OpenCLArray* vsiteLocalCoordsAtoms;
+    OpenCLArray* vsiteLocalCoordsParams;
     int randomPos;
     int lastSeed, numVsites;
     bool hasInitializedPosConstraintKernels, hasInitializedVelConstraintKernels, ccmaUseDirectBuffer;

platforms/opencl/include/OpenCLPlatform.h

@@ -48,6 +48,7 @@ public:
     }
     double getSpeed() const;
     bool supportsDoublePrecision() const;
+    static bool isPlatformSupported();
     const std::string& getPropertyValue(const Context& context, const std::string& property) const;
     void setPropertyValue(Context& context, const std::string& property, const std::string& value) const;
     void contextCreated(ContextImpl& context, const std::map<std::string, std::string>& properties) const;

platforms/opencl/sharedTarget/CMakeLists.txt

@@ -13,12 +13,7 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CL_KERNELS_CPP} ${CL_KERNELS_H}
 SET_SOURCE_FILES_PROPERTIES(${CL_KERNELS_CPP} ${CL_KERNELS_H} PROPERTIES GENERATED TRUE)
 ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
 
-IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
-    SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME}_d)
-ELSE (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
-    SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME})
-ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
-TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB}  ${OPENCL_LIBRARIES} ${PTHREADS_LIB})
+TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${OPENMM_LIBRARY_NAME}  ${OPENCL_LIBRARIES} ${PTHREADS_LIB})
 SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_OPENCL_BUILDING_SHARED_LIBRARY")
 
 INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${SHARED_TARGET})

platforms/opencl/staticTarget/CMakeLists.txt

@@ -13,12 +13,7 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CL_KERNELS_CPP} ${CL_KERNELS_H}
 SET_SOURCE_FILES_PROPERTIES(${CL_KERNELS_CPP} ${CL_KERNELS_H} PROPERTIES GENERATED TRUE)
 ADD_LIBRARY(${STATIC_TARGET} STATIC ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
 
-IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
-    SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME}_d)
-ELSE (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
-    SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME})
-ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
-TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${MAIN_OPENMM_LIB}  ${OPENCL_LIBRARIES} ${PTHREADS_LIB_STATIC})
+TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${OPENMM_LIBRARY_NAME}  ${OPENCL_LIBRARIES} ${PTHREADS_LIB_STATIC})
 #-DPTW32_STATIC_LIB only works for the windows pthreads.
 SET_TARGET_PROPERTIES(${STATIC_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_COMPILE_FLAGS}" COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_OPENCL_BUILDING_STATIC_LIBRARY -DPTW32_STATIC_LIB")