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Commit 62433abd authored by Mark Friedrichs's avatar Mark Friedrichs
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Added toggle for FreeEnergy plugin tests

parent 6ac1a3cb
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Showing with 29 additions and 2 deletions
platforms/cuda/tests/TstCudaUsingParameterFile.cpp
View file @ 62433abd
...@@ -55,11 +55,13 @@ ...@@ -55,11 +55,13 @@
#include "../src/sfmt/SFMT.h" #include "../src/sfmt/SFMT.h"
// free-energy plugin includes // free-energy plugin includes
//#define INCLUDE_FREE_ENERGY_PLUGIN
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
#include "OpenMMFreeEnergy.h" #include "OpenMMFreeEnergy.h"
#include "openmm/freeEnergyKernels.h" #include "openmm/freeEnergyKernels.h"
#include "ReferenceFreeEnergyKernelFactory.h" #include "ReferenceFreeEnergyKernelFactory.h"
#include "CudaFreeEnergyKernelFactory.h" #include "CudaFreeEnergyKernelFactory.h"
#endif
#include <ctime> #include <ctime>
#include <vector> #include <vector>
...@@ -1812,6 +1814,7 @@ static int readNonbondedExceptions( FILE* filePtr, int includeNonbondedException ...@@ -1812,6 +1814,7 @@ static int readNonbondedExceptions( FILE* filePtr, int includeNonbondedException
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
static int readNonbondedSoftcoreExceptions( FILE* filePtr, int includeNonbondedSoftcoreExceptions, static int readNonbondedSoftcoreExceptions( FILE* filePtr, int includeNonbondedSoftcoreExceptions,
const StringVector& tokens, NonbondedSoftcoreForce& nonbondedForce, const StringVector& tokens, NonbondedSoftcoreForce& nonbondedForce,
int* lineCount, FILE* log ){ int* lineCount, FILE* log ){
...@@ -1879,6 +1882,7 @@ static int readNonbondedSoftcoreExceptions( FILE* filePtr, int includeNonbondedS ...@@ -1879,6 +1882,7 @@ static int readNonbondedSoftcoreExceptions( FILE* filePtr, int includeNonbondedS
return nonbondedForce.getNumExceptions(); return nonbondedForce.getNumExceptions();
} }
#endif
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -1948,6 +1952,7 @@ static int setNonbondedForceMethod( NonbondedForce* nonbondedForce, std::string ...@@ -1948,6 +1952,7 @@ static int setNonbondedForceMethod( NonbondedForce* nonbondedForce, std::string
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
static int setNonbondedSoftcoreForceMethod( NonbondedSoftcoreForce* nonbondedSoftcoreForce, std::string nonbondedSoftcoreForceMethod, FILE* log ){ static int setNonbondedSoftcoreForceMethod( NonbondedSoftcoreForce* nonbondedSoftcoreForce, std::string nonbondedSoftcoreForceMethod, FILE* log ){
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -1991,6 +1996,7 @@ static int setNonbondedSoftcoreForceMethod( NonbondedSoftcoreForce* nonbondedSof ...@@ -1991,6 +1996,7 @@ static int setNonbondedSoftcoreForceMethod( NonbondedSoftcoreForce* nonbondedSof
return method; return method;
} }
#endif
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -2195,6 +2201,7 @@ static int readNonbondedForce( FILE* filePtr, MapStringInt& forceMap, const Stri ...@@ -2195,6 +2201,7 @@ static int readNonbondedForce( FILE* filePtr, MapStringInt& forceMap, const Stri
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
static int readNonbondedSoftcoreForce( FILE* filePtr, MapStringInt& forceMap, const StringVector& tokens, static int readNonbondedSoftcoreForce( FILE* filePtr, MapStringInt& forceMap, const StringVector& tokens,
System& system, int* lineCount, MapStringString& inputArgumentMap, FILE* log ){ System& system, int* lineCount, MapStringString& inputArgumentMap, FILE* log ){
...@@ -2374,6 +2381,7 @@ static int readNonbondedSoftcoreForce( FILE* filePtr, MapStringInt& forceMap, co ...@@ -2374,6 +2381,7 @@ static int readNonbondedSoftcoreForce( FILE* filePtr, MapStringInt& forceMap, co
return nonbondedSoftcore->getNumParticles(); return nonbondedSoftcore->getNumParticles();
} }
#endif
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -2506,6 +2514,7 @@ static int readGBSAOBCForce( FILE* filePtr, MapStringInt& forceMap, const String ...@@ -2506,6 +2514,7 @@ static int readGBSAOBCForce( FILE* filePtr, MapStringInt& forceMap, const String
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
static int readGBSAOBCSoftcoreForce( FILE* filePtr, MapStringInt& forceMap, const StringVector& tokens, System& system, int* lineCount, FILE* log ){ static int readGBSAOBCSoftcoreForce( FILE* filePtr, MapStringInt& forceMap, const StringVector& tokens, System& system, int* lineCount, FILE* log ){
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -2605,6 +2614,7 @@ static int readGBSAOBCSoftcoreForce( FILE* filePtr, MapStringInt& forceMap, cons ...@@ -2605,6 +2614,7 @@ static int readGBSAOBCSoftcoreForce( FILE* filePtr, MapStringInt& forceMap, cons
return gbsaObcSoftcoreForce->getNumParticles(); return gbsaObcSoftcoreForce->getNumParticles();
} }
#endif
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -2917,6 +2927,7 @@ static int readGBVIForce( FILE* filePtr, MapStringInt& forceMap, const StringVec ...@@ -2917,6 +2927,7 @@ static int readGBVIForce( FILE* filePtr, MapStringInt& forceMap, const StringVec
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
static int readGBVISoftcoreForce( FILE* filePtr, MapStringInt& forceMap, const StringVector& tokens, System& system, int* lineCount, FILE* log ){ static int readGBVISoftcoreForce( FILE* filePtr, MapStringInt& forceMap, const StringVector& tokens, System& system, int* lineCount, FILE* log ){
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -3079,6 +3090,7 @@ static int readGBVISoftcoreForce( FILE* filePtr, MapStringInt& forceMap, const S ...@@ -3079,6 +3090,7 @@ static int readGBVISoftcoreForce( FILE* filePtr, MapStringInt& forceMap, const S
return gbviForce->getNumParticles(); return gbviForce->getNumParticles();
} }
#endif
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -3485,16 +3497,22 @@ Integrator* readParameterFile( const std::string& inputParameterFile, MapStringI ...@@ -3485,16 +3497,22 @@ Integrator* readParameterFile( const std::string& inputParameterFile, MapStringI
readRBTorsionForce( filePtr, forceMap, tokens, system, &lineCount, log ); readRBTorsionForce( filePtr, forceMap, tokens, system, &lineCount, log );
} else if( field.compare( "NonbondedForce" ) == 0 ){ } else if( field.compare( "NonbondedForce" ) == 0 ){
readNonbondedForce( filePtr, forceMap, tokens, system, &lineCount, inputArgumentMap, log ); readNonbondedForce( filePtr, forceMap, tokens, system, &lineCount, inputArgumentMap, log );
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
} else if( field.compare( "NonbondedSoftcoreForce" ) == 0 ){ } else if( field.compare( "NonbondedSoftcoreForce" ) == 0 ){
readNonbondedSoftcoreForce( filePtr, forceMap, tokens, system, &lineCount, inputArgumentMap, log ); readNonbondedSoftcoreForce( filePtr, forceMap, tokens, system, &lineCount, inputArgumentMap, log );
#endif
} else if( field.compare( "GBSAOBCForce" ) == 0 ){ } else if( field.compare( "GBSAOBCForce" ) == 0 ){
readGBSAOBCForce( filePtr, forceMap, tokens, system, &lineCount, log ); readGBSAOBCForce( filePtr, forceMap, tokens, system, &lineCount, log );
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
} else if( field.compare( "GBSAOBCSoftcoreForce" ) == 0 ){ } else if( field.compare( "GBSAOBCSoftcoreForce" ) == 0 ){
readGBSAOBCSoftcoreForce( filePtr, forceMap, tokens, system, &lineCount, log ); readGBSAOBCSoftcoreForce( filePtr, forceMap, tokens, system, &lineCount, log );
#endif
} else if( field.compare( "GBVIForce" ) == 0 ){ } else if( field.compare( "GBVIForce" ) == 0 ){
readGBVIForce( filePtr, forceMap, tokens, system, &lineCount, log ); readGBVIForce( filePtr, forceMap, tokens, system, &lineCount, log );
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
} else if( field.compare( "GBVISoftcoreForce" ) == 0 ){ } else if( field.compare( "GBVISoftcoreForce" ) == 0 ){
readGBVISoftcoreForce( filePtr, forceMap, tokens, system, &lineCount, log ); readGBVISoftcoreForce( filePtr, forceMap, tokens, system, &lineCount, log );
#endif
} else if( field.compare( "Constraints" ) == 0 ){ } else if( field.compare( "Constraints" ) == 0 ){
readConstraints( filePtr, tokens, system, &lineCount, log ); readConstraints( filePtr, tokens, system, &lineCount, log );
} else if( field.compare( "Integrator" ) == 0 ){ } else if( field.compare( "Integrator" ) == 0 ){
...@@ -3812,11 +3830,13 @@ static void registerFreeEnergyMethodsReferencePlatform( ReferencePlatform& refer ...@@ -3812,11 +3830,13 @@ static void registerFreeEnergyMethodsReferencePlatform( ReferencePlatform& refer
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
ReferenceFreeEnergyKernelFactory* factory = new ReferenceFreeEnergyKernelFactory(); ReferenceFreeEnergyKernelFactory* factory = new ReferenceFreeEnergyKernelFactory();
referencePlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory); referencePlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
referencePlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory); referencePlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
referencePlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory); referencePlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
#endif
} }
...@@ -3836,11 +3856,13 @@ static void registerFreeEnergyMethodsCudaPlatform( CudaPlatform& cudaPlatform ){ ...@@ -3836,11 +3856,13 @@ static void registerFreeEnergyMethodsCudaPlatform( CudaPlatform& cudaPlatform ){
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory(); CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
cudaPlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory); cudaPlatform.registerKernelFactory(CalcNonbondedSoftcoreForceKernel::Name(), factory);
cudaPlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory); cudaPlatform.registerKernelFactory(CalcGBVISoftcoreForceKernel::Name(), factory);
cudaPlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory); cudaPlatform.registerKernelFactory(CalcGBSAOBCSoftcoreForceKernel::Name(), factory);
#endif
} }
...@@ -4118,6 +4140,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE ...@@ -4118,6 +4140,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE
// nonbonded softcore // nonbonded softcore
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
if( !hit ){ if( !hit ){
try { try {
NonbondedSoftcoreForce& nbForce = dynamic_cast<NonbondedSoftcoreForce&>(force); NonbondedSoftcoreForce& nbForce = dynamic_cast<NonbondedSoftcoreForce&>(force);
...@@ -4161,6 +4184,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE ...@@ -4161,6 +4184,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE
} catch( std::bad_cast ){ } catch( std::bad_cast ){
} }
} }
#endif
// GBSA OBC // GBSA OBC
...@@ -4175,6 +4199,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE ...@@ -4175,6 +4199,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE
// GBSA OBC softcore // GBSA OBC softcore
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
if( !hit ){ if( !hit ){
try { try {
GBSAOBCSoftcoreForce& obcForce = dynamic_cast<GBSAOBCSoftcoreForce&>(force); GBSAOBCSoftcoreForce& obcForce = dynamic_cast<GBSAOBCSoftcoreForce&>(force);
...@@ -4183,6 +4208,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE ...@@ -4183,6 +4208,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE
} catch( std::bad_cast ){ } catch( std::bad_cast ){
} }
} }
#endif
// GBVI // GBVI
...@@ -4197,6 +4223,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE ...@@ -4197,6 +4223,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE
// GBVI softcore // GBVI softcore
#ifdef INCLUDE_FREE_ENERGY_PLUGIN
if( !hit ){ if( !hit ){
try { try {
GBVISoftcoreForce& gbviForce = dynamic_cast<GBVISoftcoreForce&>(force); GBVISoftcoreForce& gbviForce = dynamic_cast<GBVISoftcoreForce&>(force);
...@@ -4205,6 +4232,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE ...@@ -4205,6 +4232,7 @@ static int getForceStrings( System& system, StringVector& forceStringArray, FILE
} catch( std::bad_cast ){ } catch( std::bad_cast ){
} }
} }
#endif
// COM // COM
...@@ -5737,7 +5765,6 @@ void testEnergyForcesConsistent( std::string parameterFileName, MapStringInt& fo ...@@ -5737,7 +5765,6 @@ void testEnergyForcesConsistent( std::string parameterFileName, MapStringInt& fo
(void) fflush( log ); (void) fflush( log );
} }
CudaFreeEnergyKernelFactory* factory = new CudaFreeEnergyKernelFactory();
registerFreeEnergyMethodsCudaPlatform( cudaPlatform ); registerFreeEnergyMethodsCudaPlatform( cudaPlatform );
Context* cudaContext = testSetup( parameterFileName, forceMap, cudaPlatform, Context* cudaContext = testSetup( parameterFileName, forceMap, cudaPlatform,
......
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