Removal of CudaFreeEnergyPlatform

plugins/freeEnergy/platforms/cuda/src/CudaFreeEnergyKernelFactory.cpp

@@ -29,9 +29,42 @@
 #include "openmm/freeEnergyKernels.h"
 #include "openmm/internal/ContextImpl.h"
 #include "openmm/OpenMMException.h"
+#include "kernels/GpuFreeEnergyCudaKernels.h"
 
 using namespace OpenMM;
 
+#if defined(OPENMM_BUILDING_SHARED_LIBRARY)
+    #if defined(WIN32)
+      #include <windows.h>
+        extern "C" void initOpenMMCudaFreeEnergyPlugin();
+        BOOL WINAPI DllMain(HANDLE hModule, DWORD  ul_reason_for_call, LPVOID lpReserved) {
+            if (ul_reason_for_call == DLL_PROCESS_ATTACH)
+                initOpenMMCudaFreeEnergyPlugin();
+            return TRUE;
+        }
+    #else
+        extern "C" void __attribute__((constructor)) initOpenMMCudaFreeEnergyPlugin();
+    #endif
+#endif
+
+using namespace OpenMM;
+
+extern "C" void initOpenMMCudaFreeEnergyPlugin() {
+
+    // (void) fprintf( stderr, "initOpenMMCudaFreeEnergyPlugin called\n");
+    if ( gpuIsAvailableSoftcore() ){
+        for( int ii = 0; ii < Platform::getNumPlatforms(); ii++ ){
+            Platform& platform = Platform::getPlatform(ii);
+            if( platform.getName().compare( "Cuda" ) == 0 ){
+                 CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
+                 platform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
+                 platform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
+                 platform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
+            }
+        }
+    }   
+}
+
 KernelImpl* CudaFreeEnergyKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
 
     CudaPlatform::PlatformData& data = *static_cast<CudaPlatform::PlatformData*>(context.getPlatformData());

plugins/freeEnergy/platforms/cuda/src/CudaFreeEnergyKernels.cpp

@@ -367,8 +367,8 @@ void CudaFreeEnergyCalcNonbondedSoftcoreForceKernel::initialize(const System& sy
         for (int i = 0; i < numExceptions; i++) {
             double charge, sig, eps, softcoreLJLambda;
             force.getExceptionParameters(exceptions[i], particle1[i], particle2[i], charge, sig, eps, softcoreLJLambda);
-            c6[i]                    = static_cast<float>( (4*eps*pow(sig, 6.0)) );
-            c12[i]                   = static_cast<float>( (4*eps*pow(sig, 12.0)) );
+            c6[i]                    = static_cast<float>( (4.0f*eps*powf(sig, 6.0f)) );
+            c12[i]                   = static_cast<float>( (4.0f*eps*powf(sig, 12.0f)) );
             q1[i]                    = static_cast<float>( charge );
             q2[i]                    = 1.0f;
             softcoreLJLambdaArray[i] = static_cast<float>( softcoreLJLambda );

plugins/freeEnergy/platforms/cuda/src/CudaFreeEnergyPlatform.cpp

-/* -------------------------------------------------------------------------- *
- *                                   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) 2008 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 "CudaFreeEnergyPlatform.h"
-#include "CudaFreeEnergyKernelFactory.h"
-#include "openmm/freeEnergyKernels.h"
-#include "kernels/GpuFreeEnergyCudaKernels.h"
-
-using namespace OpenMM;
-
-#if defined(OPENMM_BUILDING_SHARED_LIBRARY)
-    #if defined(WIN32)
-      #include <windows.h>
-        extern "C" void initOpenMMCudaFreeEnergyPlugin();
-        BOOL WINAPI DllMain(HANDLE hModule, DWORD  ul_reason_for_call, LPVOID lpReserved) {
-            if (ul_reason_for_call == DLL_PROCESS_ATTACH)
-                initOpenMMCudaFreeEnergyPlugin();
-            return TRUE;
-        }
-    #else
-        extern "C" void __attribute__((constructor)) initOpenMMCudaFreeEnergyPlugin();
-    #endif
-#endif
-
-using namespace OpenMM;
-
-extern "C" void initOpenMMCudaFreeEnergyPlugin() {
-
-//(void) fprintf( stderr, "initOpenMMCudaFreeEnergyPlugin called\n");
-    if ( gpuIsAvailableSoftcore() ){
-        Platform::registerPlatform(new CudaFreeEnergyPlatform());
-    }   
-}
-
-CudaFreeEnergyPlatform::CudaFreeEnergyPlatform( void ){
-    CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
-    registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
-    registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
-    registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
-}
-

plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateNonbondedSoftcore.cu

@@ -122,8 +122,8 @@ GpuNonbondedSoftcore* gpuSetNonbondedSoftcoreParameters(gpuContext gpu, float ep
             float p1 = 0.5f, p2 = 0.0f;               
             if ((c6[i] > 0.0f) && (c12[i] > 0.0f))
             {
-                p1 = 0.5f * pow(c12[i] / c6[i], 1.0f / 6.0f);
-                p2 = c6[i] * sqrt(1.0f / c12[i]);
+                p1 = 0.5f * powf(c12[i] / c6[i], 1.0f / 6.0f);
+                p2 = c6[i] * sqrtf(1.0f / c12[i]);
             }
             if (symbol.size() > 0)
                 gpu->pAtomSymbol[i] = symbol[i];