OpenCL kernels are now stored into a C++ class at build time rather than...

OpenCL kernels are now stored into a C++ class at build time rather than installing them as text files.

platforms/opencl/CMakeLists.txt

@@ -82,8 +82,12 @@ ENDFOREACH(subdir)
 
 INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
 
-# Install kernel files that will be loaded at runtime.
-FILE(GLOB OPENCL_KERNELS   ${CMAKE_CURRENT_SOURCE_DIR}/src/kernels/*.cl src/kernels/*.h)
-INSTALL_FILES(/lib/plugins/opencl FILES ${OPENCL_KERNELS})
+# Set variables needed for encoding kernel sources into a C++ class
+
+SET(CL_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/src)
+SET(CL_KERNELS_CPP ${CMAKE_CURRENT_BINARY_DIR}/src/OpenCLKernelSources.cpp)
+SET(CL_KERNELS_H ${CMAKE_CURRENT_BINARY_DIR}/src/OpenCLKernelSources.h)
+SET(SOURCE_FILES ${SOURCE_FILES} ${CL_KERNELS_CPP} ${CL_KERNELS_H})
+INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_BINARY_DIR}/src)
 
 SUBDIRS (sharedTarget)

platforms/opencl/EncodeCLFiles.cmake

+FILE(GLOB OPENCL_KERNELS ${CL_SOURCE_DIR}/kernels/*.cl)
+SET(CL_FILE_DECLARATIONS)
+SET(CL_FILE_DEFINITIONS)
+CONFIGURE_FILE(${CL_SOURCE_DIR}/OpenCLKernelSources.cpp.in ${CL_KERNELS_CPP})
+FOREACH(file ${OPENCL_KERNELS})
+    # Load the file contents and process it.
+    FILE(STRINGS ${file} file_content NEWLINE_CONSUME)
+    STRING(REPLACE \\\n \\\\\n file_content "${file_content}")
+    STRING(REPLACE \n \\n file_content "${file_content}")
+    STRING(REPLACE \" \\\" file_content "${file_content}")
+
+    # Determine a name for the variable that will contain this file's contents
+    FILE(RELATIVE_PATH filename ${CL_SOURCE_DIR}/kernels ${file})
+    STRING(LENGTH ${filename} filename_length)
+    MATH(EXPR filename_length ${filename_length}-3)
+    STRING(SUBSTRING ${filename} 0 ${filename_length} variable_name)
+
+    # Record the variable declaration and definition.
+    SET(CL_FILE_DECLARATIONS ${CL_FILE_DECLARATIONS}static\ const\ std::string\ ${variable_name};\n)
+    FILE(APPEND ${CL_KERNELS_CPP} const\ string\ OpenCLKernelSources::${variable_name}\ =\ \"${file_content}\"\;\n)
+ENDFOREACH(file)
+CONFIGURE_FILE(${CL_SOURCE_DIR}/OpenCLKernelSources.h.in ${CL_KERNELS_H})

platforms/opencl/sharedTarget/CMakeLists.txt

@@ -4,6 +4,13 @@
 INCLUDE(${CMAKE_CURRENT_SOURCE_DIR}/../FindOpenCL.cmake)
 INCLUDE_DIRECTORIES(${OPENCL_INCLUDE_DIR})
 
+FILE(GLOB OPENCL_KERNELS ${CL_SOURCE_DIR}/kernels/*.cl)
+ADD_CUSTOM_COMMAND(OUTPUT ${CL_KERNELS_CPP} ${CL_KERNELS_H}
+    COMMAND ${CMAKE_COMMAND}
+    ARGS -D CL_SOURCE_DIR=${CL_SOURCE_DIR} -D CL_KERNELS_CPP=${CL_KERNELS_CPP} -D CL_KERNELS_H=${CL_KERNELS_H} -P /Users/peastman/workspace/openmm/platforms/opencl/EncodeCLFiles.cmake
+    DEPENDS ${OPENCL_KERNELS}
+)
+SET_SOURCE_FILES_PROPERTIES(${CL_KERNELS_CPP} ${CL_KERNELS_H} PROPERTIES GENERATED TRUE)
 ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
 
 TARGET_LINK_LIBRARIES(${SHARED_TARGET} debug ${OPENMM_LIBRARY_NAME}_d optimized ${OPENMM_LIBRARY_NAME} ${OPENCL_LIBRARIES})

platforms/opencl/src/OpenCLCompact.cpp

@@ -25,12 +25,13 @@
 */
 
 #include "OpenCLCompact.h"
+#include "OpenCLKernelSources.h"
 
 using namespace OpenMM;
 
 OpenCLCompact::OpenCLCompact(OpenCLContext& context) : context(context), dgBlockCounts(NULL) {
     dgBlockCounts = new OpenCLArray<cl_uint>(context, context.getNumThreadBlocks(), "dgBlockCounts");
-    cl::Program program = context.createProgram(context.loadSourceFromFile("compact.cl"));
+    cl::Program program = context.createProgram(OpenCLKernelSources::compact);
     countKernel = cl::Kernel(program, "countElts");
     moveValidKernel = cl::Kernel(program, "moveValidElementsStaged");
 }

platforms/opencl/src/OpenCLContext.cpp

@@ -28,6 +28,7 @@
 #include "OpenCLArray.h"
 #include "OpenCLForceInfo.h"
 #include "OpenCLIntegrationUtilities.h"
+#include "OpenCLKernelSources.h"
 #include "OpenCLNonbondedUtilities.h"
 #include "hilbert.h"
 #include "openmm/Platform.h"
@@ -45,9 +46,8 @@ OpenCLContext::OpenCLContext(int numParticles, int deviceIndex) : time(0.0), ste
     try {
         std::vector<cl::Platform> platforms;
         cl::Platform::get(&platforms);
-		cl_context_properties cprops[] = {CL_CONTEXT_PLATFORM, (cl_context_properties)platforms[0](), 0 };
+        cl_context_properties cprops[] = {CL_CONTEXT_PLATFORM, (cl_context_properties) platforms[0](), 0};
         context = cl::Context(CL_DEVICE_TYPE_ALL, cprops);
-
         vector<cl::Device> devices = context.getInfo<CL_CONTEXT_DEVICES>();
         const int minThreadBlockSize = 32;
         if (deviceIndex < 0 || deviceIndex >= (int) devices.size()) {
@@ -93,7 +93,7 @@ OpenCLContext::OpenCLContext(int numParticles, int deviceIndex) : time(0.0), ste
 
     // Create utility kernels that are used in multiple places.
 
-    utilities = createProgram(loadSourceFromFile("utilities.cl"));
+    utilities = createProgram(OpenCLKernelSources::utilities);
     clearBufferKernel = cl::Kernel(utilities, "clearBuffer");
     reduceFloat4Kernel = cl::Kernel(utilities, "reduceFloat4Buffer");
 }
@@ -143,10 +143,6 @@ void OpenCLContext::addForce(OpenCLForceInfo* force) {
 }
 
 string OpenCLContext::loadSourceFromFile(const string& filename) const {
-    return loadSourceFromFile(filename, map<string, string>());
-}
-
-string OpenCLContext::loadSourceFromFile(const string& filename, const std::map<std::string, std::string>& replacements) const {
     ifstream file((Platform::getDefaultPluginsDirectory()+"/opencl/"+filename).c_str());
     if (!file.is_open())
         throw OpenMMException("Unable to load kernel: "+filename);
@@ -158,15 +154,24 @@ string OpenCLContext::loadSourceFromFile(const string& filename, const std::map<
         kernel += '\n';
     }
     file.close();
+    return kernel;
+}
+
+string OpenCLContext::loadSourceFromFile(const string& filename, const std::map<std::string, std::string>& replacements) const {
+    return replaceStrings(loadSourceFromFile(filename), replacements);
+}
+
+string OpenCLContext::replaceStrings(const string& input, const std::map<std::string, std::string>& replacements) const {
+    string result = input;
     for (map<string, string>::const_iterator iter = replacements.begin(); iter != replacements.end(); iter++) {
         int index = -1;
         do {
-            index = kernel.find(iter->first);
-            if (index != kernel.npos)
-                kernel.replace(index, iter->first.size(), iter->second);
-        } while (index != kernel.npos);
+            index = result.find(iter->first);
+            if (index != result.npos)
+                result.replace(index, iter->first.size(), iter->second);
+        } while (index != result.npos);
     }
-    return kernel;
+    return result;
 }
 
 cl::Program OpenCLContext::createProgram(const string source) {

platforms/opencl/src/OpenCLContext.h

@@ -192,6 +192,14 @@ public:
      * @param replacements a set of strings that should be replaced with new strings wherever they appear in the
      */
     std::string loadSourceFromFile(const std::string& filename, const std::map<std::string, std::string>& replacements) const;
+    /**
+     * Replace all occurance of a list of substrings.
+     *
+     * @param input   a string to process
+     * @param replacements a set of strings that should be replaced with new strings wherever they appear in the input string
+     * @return a new string produced by performing the replacements
+     */
+    std::string replaceStrings(const std::string& input, const std::map<std::string, std::string>& replacements) const;
     /**
      * Create an OpenCL Program from source code.
      */

platforms/opencl/src/OpenCLFFT3D.cpp

@@ -26,7 +26,7 @@
 
 #include "OpenCLFFT3D.h"
 #include "OpenCLExpressionUtilities.h"
-#include "OpenCLExpressionUtilities.h"
+#include "OpenCLKernelSources.h"
 #include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
 #include <map>
 #include <sstream>
@@ -177,7 +177,7 @@ cl::Kernel OpenCLFFT3D::createKernel(int xsize, int ysize, int zsize, int xmult,
     replacements["ZMULT"] = OpenCLExpressionUtilities::intToString(zmult);
     replacements["M_PI"] = OpenCLExpressionUtilities::doubleToString(M_PI);
     replacements["COMPUTE_FFT"] = source.str();
-    cl::Program program = context.createProgram(context.loadSourceFromFile("fft.cl", replacements));
+    cl::Program program = context.createProgram(context.replaceStrings(OpenCLKernelSources::fft, replacements));
     cl::Kernel kernel(program, "execFFT");
     kernel.setArg(2, xsize*sizeof(mm_float2), NULL);
     kernel.setArg(3, xsize*sizeof(mm_float2), NULL);

platforms/opencl/src/OpenCLIntegrationUtilities.cpp

@@ -26,6 +26,7 @@
 
 #include "OpenCLIntegrationUtilities.h"
 #include "OpenCLArray.h"
+#include "OpenCLKernelSources.h"
 #include <cmath>
 #include <cstdlib>
 #include <map>
@@ -78,9 +79,9 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c
 
     // Create kernels for enforcing constraints.
 
-    cl::Program settleProgram = context.createProgram(context.loadSourceFromFile("settle.cl"));
+    cl::Program settleProgram = context.createProgram(OpenCLKernelSources::settle);
     settleKernel = cl::Kernel(settleProgram, "applySettle");
-    cl::Program shakeProgram = context.createProgram(context.loadSourceFromFile("shakeHydrogens.cl"));
+    cl::Program shakeProgram = context.createProgram(OpenCLKernelSources::shakeHydrogens);
     shakeKernel = cl::Kernel(shakeProgram, "applyShakeToHydrogens");
 
     // Record the set of constraints and how many constraints each atom is involved in.
@@ -319,7 +320,7 @@ void OpenCLIntegrationUtilities::initRandomNumberGenerator(unsigned int randomNu
 
     // Create the kernel.
 
-    cl::Program randomProgram = context.createProgram(context.loadSourceFromFile("random.cl"));
+    cl::Program randomProgram = context.createProgram(OpenCLKernelSources::random);
     randomKernel = cl::Kernel(randomProgram, "generateRandomNumbers");
 }
 

platforms/opencl/src/OpenCLKernelSources.cpp.in

+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * This program is free software: you can redistribute it and/or modify       *
+ * it under the terms of the GNU Lesser General Public License as published   *
+ * by the Free Software Foundation, either version 3 of the License, or       *
+ * (at your option) any later version.                                        *
+ *                                                                            *
+ * This program is distributed in the hope that it will be useful,            *
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of             *
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              *
+ * GNU Lesser General Public License for more details.                        *
+ *                                                                            *
+ * You should have received a copy of the GNU Lesser General Public License   *
+ * along with this program.  If not, see <http://www.gnu.org/licenses/>.      *
+ * -------------------------------------------------------------------------- */
+
+#include "OpenCLKernelSources.h"
+
+using namespace OpenMM;
+using namespace std;
+

platforms/opencl/src/OpenCLKernelSources.h.in

+#ifndef OPENMM_OPENCLKERNELSOURCES_H_
+#define OPENMM_OPENCLKERNELSOURCES_H_
+
+/* -------------------------------------------------------------------------- *
+ *                                   OpenMM                                   *
+ * -------------------------------------------------------------------------- *
+ * This is part of the OpenMM molecular simulation toolkit originating from   *
+ * Simbios, the NIH National Center for Physics-Based Simulation of           *
+ * Biological Structures at Stanford, funded under the NIH Roadmap for        *
+ * Medical Research, grant U54 GM072970. See https://simtk.org.               *
+ *                                                                            *
+ * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Authors: Peter Eastman                                                     *
+ * Contributors:                                                              *
+ *                                                                            *
+ * This program is free software: you can redistribute it and/or modify       *
+ * it under the terms of the GNU Lesser General Public License as published   *
+ * by the Free Software Foundation, either version 3 of the License, or       *
+ * (at your option) any later version.                                        *
+ *                                                                            *
+ * This program is distributed in the hope that it will be useful,            *
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of             *
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              *
+ * GNU Lesser General Public License for more details.                        *
+ *                                                                            *
+ * You should have received a copy of the GNU Lesser General Public License   *
+ * along with this program.  If not, see <http://www.gnu.org/licenses/>.      *
+ * -------------------------------------------------------------------------- */
+
+#include <string>
+
+namespace OpenMM {
+
+/**
+ * This class is a central holding place for the source code of OpenCL kernels.
+ * The CMake build script inserts declarations into it based on the .cl files in the
+ * kernels subfolder.
+ */
+
+class OpenCLKernelSources {
+public:
+@CL_FILE_DECLARATIONS@
+};
+
+} // namespace OpenMM
+
+#endif /*OPENMM_OPENCLKERNELSOURCES_H_*/

platforms/opencl/src/OpenCLKernels.cpp

@@ -33,6 +33,7 @@
 #include "OpenCLExpressionUtilities.h"
 #include "OpenCLIntegrationUtilities.h"
 #include "OpenCLNonbondedUtilities.h"
+#include "OpenCLKernelSources.h"
 #include "lepton/Parser.h"
 #include "lepton/ParsedExpression.h"
 #include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
@@ -222,7 +223,7 @@ void OpenCLCalcHarmonicBondForceKernel::initialize(const System& system, const H
     for (int i = 0; i < (int) forceBufferCounter.size(); i++)
         maxBuffers = max(maxBuffers, forceBufferCounter[i]);
     cl.addForce(new OpenCLBondForceInfo(maxBuffers, force));
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("harmonicBondForce.cl"));
+    cl::Program program = cl.createProgram(OpenCLKernelSources::harmonicBondForce);
     kernel = cl::Kernel(program, "calcHarmonicBondForce");
 }
 
@@ -358,7 +359,7 @@ void OpenCLCalcCustomBondForceKernel::initialize(const System& system, const Cus
     map<string, string> replacements;
     replacements["COMPUTE_FORCE"] = compute.str();
     replacements["EXTRA_ARGUMENTS"] = extraArguments;
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("customBondForce.cl", replacements));
+    cl::Program program = cl.createProgram(cl.replaceStrings(OpenCLKernelSources::customBondForce, replacements));
     kernel = cl::Kernel(program, "computeCustomBondForces");
 }
 
@@ -458,7 +459,7 @@ void OpenCLCalcHarmonicAngleForceKernel::initialize(const System& system, const
     for (int i = 0; i < (int) forceBufferCounter.size(); i++)
         maxBuffers = max(maxBuffers, forceBufferCounter[i]);
     cl.addForce(new OpenCLAngleForceInfo(maxBuffers, force));
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("harmonicAngleForce.cl"));
+    cl::Program program = cl.createProgram(OpenCLKernelSources::harmonicAngleForce);
     kernel = cl::Kernel(program, "calcHarmonicAngleForce");
 }
 
@@ -542,7 +543,7 @@ void OpenCLCalcPeriodicTorsionForceKernel::initialize(const System& system, cons
     for (int i = 0; i < (int) forceBufferCounter.size(); i++)
         maxBuffers = max(maxBuffers, forceBufferCounter[i]);
     cl.addForce(new OpenCLPeriodicTorsionForceInfo(maxBuffers, force));
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("periodicTorsionForce.cl"));
+    cl::Program program = cl.createProgram(OpenCLKernelSources::periodicTorsionForce);
     kernel = cl::Kernel(program, "calcPeriodicTorsionForce");
 }
 
@@ -626,7 +627,7 @@ void OpenCLCalcRBTorsionForceKernel::initialize(const System& system, const RBTo
     for (int i = 0; i < (int) forceBufferCounter.size(); i++)
         maxBuffers = max(maxBuffers, forceBufferCounter[i]);
     cl.addForce(new OpenCLRBTorsionForceInfo(maxBuffers, force));
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("rbTorsionForce.cl"));
+    cl::Program program = cl.createProgram(OpenCLKernelSources::rbTorsionForce);
     kernel = cl::Kernel(program, "calcRBTorsionForce");
 }
 
@@ -774,7 +775,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
         replacements["RECIPROCAL_BOX_SIZE_Z"] = doubleToString(2.0*M_PI/boxVectors[2][2]);
         replacements["RECIPROCAL_COEFFICIENT"] = doubleToString(ONE_4PI_EPS0*4*M_PI/(boxVectors[0][0]*boxVectors[1][1]*boxVectors[2][2]));
         replacements["EXP_COEFFICIENT"] = doubleToString(-1.0/(4.0*alpha*alpha));
-        cl::Program program = cl.createProgram(cl.loadSourceFromFile("ewald.cl"), replacements);
+        cl::Program program = cl.createProgram(OpenCLKernelSources::ewald, replacements);
         ewaldSumsKernel = cl::Kernel(program, "calculateEwaldCosSinSums");
         ewaldForcesKernel = cl::Kernel(program, "calculateEwaldForces");
         cosSinSums = new OpenCLArray<mm_float2>(cl, (2*kmaxx-1)*(2*kmaxy-1)*(2*kmaxz-1), "cosSinSums");
@@ -784,7 +785,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
 
     // Add the interaction to the default nonbonded kernel.
     
-    string source = cl.loadSourceFromFile("coulombLennardJones.cl", defines);
+    string source = cl.replaceStrings(OpenCLKernelSources::coulombLennardJones, defines);
     cl.getNonbondedUtilities().addInteraction(useCutoff, usePeriodic, true, force.getCutoffDistance(), exclusionList, source);
     if (hasLJ)
         cl.getNonbondedUtilities().addParameter(OpenCLNonbondedUtilities::ParameterInfo("sigmaEpsilon", "float2", sizeof(cl_float2), sigmaEpsilon->getDeviceBuffer()));
@@ -818,7 +819,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
     }
     if (usePeriodic)
         defines["USE_PERIODIC"] = "1";
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("nonbondedExceptions.cl"), defines);
+    cl::Program program = cl.createProgram(OpenCLKernelSources::nonbondedExceptions, defines);
     exceptionsKernel = cl::Kernel(program, "computeNonbondedExceptions");
 }
 
@@ -997,7 +998,7 @@ void OpenCLCalcCustomNonbondedForceKernel::initialize(const System& system, cons
     compute << OpenCLExpressionUtilities::createExpressions(forceExpressions, variables, functionDefinitions, prefix+"temp", prefix+"functionParams");
     map<string, string> replacements;
     replacements["COMPUTE_FORCE"] = compute.str();
-    string source = cl.loadSourceFromFile("customNonbonded.cl", replacements);
+    string source = cl.replaceStrings(OpenCLKernelSources::customNonbonded, replacements);
     cl.getNonbondedUtilities().addInteraction(useCutoff, usePeriodic, true, force.getCutoffDistance(), exclusionList, source);
     for (int i = 0; i < (int) params->getBuffers().size(); i++) {
         const OpenCLNonbondedUtilities::ParameterInfo& buffer = params->getBuffers()[i];
@@ -1079,7 +1080,7 @@ void OpenCLCalcGBSAOBCForceKernel::initialize(const System& system, const GBSAOB
     prefactor = -ONE_4PI_EPS0*((1.0/force.getSoluteDielectric())-(1.0/force.getSolventDielectric()));
     bool useCutoff = (force.getNonbondedMethod() != GBSAOBCForce::NoCutoff);
     bool usePeriodic = (force.getNonbondedMethod() != GBSAOBCForce::NoCutoff && force.getNonbondedMethod() != GBSAOBCForce::CutoffNonPeriodic);
-    string source = cl.loadSourceFromFile("gbsaObc2.cl");
+    string source = OpenCLKernelSources::gbsaObc2;
     nb.addInteraction(useCutoff, usePeriodic, false, force.getCutoffDistance(), vector<vector<int> >(), source);
     nb.addParameter(OpenCLNonbondedUtilities::ParameterInfo("obcParams", "float2", sizeof(cl_float2), params->getDeviceBuffer()));;
     nb.addParameter(OpenCLNonbondedUtilities::ParameterInfo("bornForce", "float", sizeof(cl_float), bornForce->getDeviceBuffer()));;
@@ -1106,8 +1107,8 @@ void OpenCLCalcGBSAOBCForceKernel::executeForces(ContextImpl& context) {
         defines["PREFACTOR"] = doubleToString(prefactor);
         defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
         defines["PADDED_NUM_ATOMS"] = intToString(cl.getPaddedNumAtoms());
-        string filename = (cl.getSIMDWidth() == 32 ? "gbsaObc_nvidia.cl" : "gbsaObc_default.cl");
-        cl::Program program = cl.createProgram(cl.loadSourceFromFile(filename), defines);
+        string file = (cl.getSIMDWidth() == 32 ? OpenCLKernelSources::gbsaObc_nvidia : OpenCLKernelSources::gbsaObc_default);
+        cl::Program program = cl.createProgram(file, defines);
         computeBornSumKernel = cl::Kernel(program, "computeBornSum");
         computeBornSumKernel.setArg<cl::Buffer>(0, bornSum->getDeviceBuffer());
         computeBornSumKernel.setArg(1, OpenCLContext::ThreadBlockSize*sizeof(cl_float), NULL);
@@ -1145,7 +1146,7 @@ void OpenCLCalcGBSAOBCForceKernel::executeForces(ContextImpl& context) {
             force1Kernel.setArg<cl::Buffer>(10, nb.getTiles().getDeviceBuffer());
             force1Kernel.setArg<cl_uint>(11, nb.getTiles().getSize());
         }
-        program = cl.createProgram(cl.loadSourceFromFile("gbsaObcReductions.cl"), defines);
+        program = cl.createProgram(OpenCLKernelSources::gbsaObcReductions, defines);
         reduceBornSumKernel = cl::Kernel(program, "reduceBornSum");
         reduceBornSumKernel.setArg<cl_int>(0, cl.getPaddedNumAtoms());
         reduceBornSumKernel.setArg<cl_int>(1, nb.getNumForceBuffers());
@@ -1408,8 +1409,8 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
         defines["CUTOFF_SQUARED"] = doubleToString(force.getCutoffDistance()*force.getCutoffDistance());
         defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
         defines["PADDED_NUM_ATOMS"] = intToString(cl.getPaddedNumAtoms());
-        string filename = (cl.getSIMDWidth() == 32 ? "customGBValueN2_nvidia.cl" : "customGBValueN2_default.cl");
-        cl::Program program = cl.createProgram(cl.loadSourceFromFile(filename, replacements), defines);
+        string file = (cl.getSIMDWidth() == 32 ? OpenCLKernelSources::customGBValueN2_nvidia : OpenCLKernelSources::customGBValueN2_default);
+        cl::Program program = cl.createProgram(cl.replaceStrings(file, replacements), defines);
         pairValueKernel = cl::Kernel(program, "computeN2Value");
     }
     {
@@ -1450,7 +1451,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
         replacements["COMPUTE_VALUES"] = reductionSource.str();
         map<string, string> defines;
         defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
-        cl::Program program = cl.createProgram(cl.loadSourceFromFile("customGBValuePerParticle.cl", replacements), defines);
+        cl::Program program = cl.createProgram(cl.replaceStrings(OpenCLKernelSources::customGBValuePerParticle, replacements), defines);
         perParticleValueKernel = cl::Kernel(program, "computePerParticleValues");
     }
     {
@@ -1556,8 +1557,8 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
         defines["CUTOFF_SQUARED"] = doubleToString(force.getCutoffDistance()*force.getCutoffDistance());
         defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
         defines["PADDED_NUM_ATOMS"] = intToString(cl.getPaddedNumAtoms());
-        string filename = (cl.getSIMDWidth() == 32 ? "customGBEnergyN2_nvidia.cl" : "customGBEnergyN2_default.cl");
-        cl::Program program = cl.createProgram(cl.loadSourceFromFile(filename, replacements), defines);
+        string file = (cl.getSIMDWidth() == 32 ? OpenCLKernelSources::customGBEnergyN2_nvidia : OpenCLKernelSources::customGBEnergyN2_default);
+        cl::Program program = cl.createProgram(cl.replaceStrings(file, replacements), defines);
         pairEnergyKernel = cl::Kernel(program, "computeN2Energy");
     }
     {
@@ -1612,7 +1613,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
         replacements["COMPUTE_ENERGY"] = compute.str();
         map<string, string> defines;
         defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
-        cl::Program program = cl.createProgram(cl.loadSourceFromFile("customGBEnergyPerParticle.cl", replacements), defines);
+        cl::Program program = cl.createProgram(cl.replaceStrings(OpenCLKernelSources::customGBEnergyPerParticle, replacements), defines);
         perParticleEnergyKernel = cl::Kernel(program, "computePerParticleEnergy");
     }
     {
@@ -1673,7 +1674,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
         }
         map<string, string> replacements;
         replacements["COMPUTE_FORCE"] = chainSource.str();
-        string source = cl.loadSourceFromFile("customGBChainRule.cl", replacements);
+        string source = cl.replaceStrings(OpenCLKernelSources::customGBChainRule, replacements);
         cl.getNonbondedUtilities().addInteraction(useCutoff, usePeriodic, true, force.getCutoffDistance(), exclusionList, source);
         for (int i = 0; i < (int) params->getBuffers().size(); i++) {
             const OpenCLNonbondedUtilities::ParameterInfo& buffer = params->getBuffers()[i];
@@ -1944,7 +1945,7 @@ void OpenCLCalcCustomExternalForceKernel::initialize(const System& system, const
     map<string, string> replacements;
     replacements["COMPUTE_FORCE"] = compute.str();
     replacements["EXTRA_ARGUMENTS"] = extraArguments;
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("customExternalForce.cl", replacements));
+    cl::Program program = cl.createProgram(cl.replaceStrings(OpenCLKernelSources::customExternalForce, replacements));
     kernel = cl::Kernel(program, "computeCustomExternalForces");
 }
 
@@ -1988,7 +1989,7 @@ OpenCLIntegrateVerletStepKernel::~OpenCLIntegrateVerletStepKernel() {
 
 void OpenCLIntegrateVerletStepKernel::initialize(const System& system, const VerletIntegrator& integrator) {
     cl.initialize(system);
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("verlet.cl"));
+    cl::Program program = cl.createProgram(OpenCLKernelSources::verlet);
     kernel1 = cl::Kernel(program, "integrateVerletPart1");
     kernel2 = cl::Kernel(program, "integrateVerletPart2");
     prevStepSize = -1.0;
@@ -2052,7 +2053,7 @@ void OpenCLIntegrateLangevinStepKernel::initialize(const System& system, const L
     map<string, string> defines;
     defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
     defines["PADDED_NUM_ATOMS"] = intToString(cl.getPaddedNumAtoms());
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("langevin.cl"), defines);
+    cl::Program program = cl.createProgram(OpenCLKernelSources::langevin, defines);
     kernel1 = cl::Kernel(program, "integrateLangevinPart1");
     kernel2 = cl::Kernel(program, "integrateLangevinPart2");
     kernel3 = cl::Kernel(program, "integrateLangevinPart3");
@@ -2189,7 +2190,7 @@ void OpenCLIntegrateBrownianStepKernel::initialize(const System& system, const B
     cl.getIntegrationUtilities().initRandomNumberGenerator(integrator.getRandomNumberSeed());
     map<string, string> defines;
     defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("brownian.cl"), defines);
+    cl::Program program = cl.createProgram(OpenCLKernelSources::brownian, defines);
     kernel1 = cl::Kernel(program, "integrateBrownianPart1");
     kernel2 = cl::Kernel(program, "integrateBrownianPart2");
     prevStepSize = -1.0;
@@ -2244,7 +2245,7 @@ OpenCLIntegrateVariableVerletStepKernel::~OpenCLIntegrateVariableVerletStepKerne
 
 void OpenCLIntegrateVariableVerletStepKernel::initialize(const System& system, const VariableVerletIntegrator& integrator) {
     cl.initialize(system);
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("verlet.cl"));
+    cl::Program program = cl.createProgram(OpenCLKernelSources::verlet);
     kernel1 = cl::Kernel(program, "integrateVerletPart1");
     kernel2 = cl::Kernel(program, "integrateVerletPart2");
     selectSizeKernel = cl::Kernel(program, "selectVerletStepSize");
@@ -2319,7 +2320,7 @@ void OpenCLIntegrateVariableLangevinStepKernel::initialize(const System& system,
     map<string, string> defines;
     defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
     defines["PADDED_NUM_ATOMS"] = intToString(cl.getPaddedNumAtoms());
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("langevin.cl"), defines);
+    cl::Program program = cl.createProgram(OpenCLKernelSources::langevin, defines);
     kernel1 = cl::Kernel(program, "integrateLangevinPart1");
     kernel2 = cl::Kernel(program, "integrateLangevinPart2");
     kernel3 = cl::Kernel(program, "integrateLangevinPart3");
@@ -2414,7 +2415,7 @@ void OpenCLApplyAndersenThermostatKernel::initialize(const System& system, const
     map<string, string> defines;
     defines["NUM_ATOMS"] = intToString(cl.getNumAtoms());
     defines["PADDED_NUM_ATOMS"] = intToString(cl.getPaddedNumAtoms());
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("andersenThermostat.cl"), defines);
+    cl::Program program = cl.createProgram(OpenCLKernelSources::andersenThermostat, defines);
     kernel = cl::Kernel(program, "applyAndersenThermostat");
 }
 
@@ -2467,7 +2468,7 @@ void OpenCLRemoveCMMotionKernel::initialize(const System& system, const CMMotion
         totalMass += system.getParticleMass(i);
     map<string, string> defines;
     defines["INVERSE_TOTAL_MASS"] = doubleToString(1.0/totalMass);
-    cl::Program program = cl.createProgram(cl.loadSourceFromFile("removeCM.cl"), defines);
+    cl::Program program = cl.createProgram(OpenCLKernelSources::removeCM, defines);
     kernel1 = cl::Kernel(program, "calcCenterOfMassMomentum");
     kernel1.setArg<cl_int>(0, numAtoms);
     kernel1.setArg<cl::Buffer>(1, cl.getVelm().getDeviceBuffer());

platforms/opencl/src/OpenCLNonbondedUtilities.cpp

@@ -27,6 +27,7 @@
 #include "OpenCLNonbondedUtilities.h"
 #include "OpenCLArray.h"
 #include "OpenCLCompact.h"
+#include "OpenCLKernelSources.h"
 #include <map>
 
 using namespace OpenMM;
@@ -233,7 +234,7 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
             defines["USE_OUTPUT_BUFFER_PER_BLOCK"] = "1";
         if (usePeriodic)
             defines["USE_PERIODIC"] = "1";
-        cl::Program interactingBlocksProgram = context.createProgram(context.loadSourceFromFile("findInteractingBlocks.cl"), defines);
+        cl::Program interactingBlocksProgram = context.createProgram(OpenCLKernelSources::findInteractingBlocks, defines);
         findBlockBoundsKernel = cl::Kernel(interactingBlocksProgram, "findBlockBounds");
         findBlockBoundsKernel.setArg<cl_int>(0, context.getNumAtoms());
         findBlockBoundsKernel.setArg<mm_float4>(1, periodicBoxSize);
@@ -367,8 +368,8 @@ cl::Kernel OpenCLNonbondedUtilities::createInteractionKernel(const string& sourc
     padded << context.getPaddedNumAtoms();
     defines["NUM_ATOMS"] = natom.str();
     defines["PADDED_NUM_ATOMS"] = padded.str();
-    string filename = (context.getSIMDWidth() == 32 ? "nonbonded_nvidia.cl" : "nonbonded_default.cl");
-    cl::Program program = context.createProgram(context.loadSourceFromFile(filename, replacements), defines);
+    string file = (context.getSIMDWidth() == 32 ? OpenCLKernelSources::nonbonded_nvidia : OpenCLKernelSources::nonbonded_default);
+    cl::Program program = context.createProgram(context.replaceStrings(file, replacements), defines);
     cl::Kernel kernel(program, "computeNonbonded");
 
     // Set arguments to the Kernel.