Commit ebdb2ef3 authored by Peter Eastman's avatar Peter Eastman
Browse files

Updated to use new API

parent c742d7ff
......@@ -294,7 +294,7 @@ void CudaFreeEnergyCalcNonbondedSoftcoreForceKernel::initialize(const System& sy
exclusionList[exclusions[i].second].push_back(exclusions[i].first);
}
Vec3 boxVectors[3];
system.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
system.getDefaultPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
gpuSetPeriodicBoxSize(gpu, static_cast<float>(boxVectors[0][0] ), static_cast<float>(boxVectors[1][1] ), static_cast<float>(boxVectors[2][2] ));
CudaNonbondedMethod method = NO_CUTOFF;
if (force.getNonbondedMethod() != NonbondedSoftcoreForce::NoCutoff) {
......
......@@ -3321,9 +3321,9 @@ Integrator* readParameterFile( const std::string& inputParameterFile, MapStringI
boxIndex++;
}
}
system.setPeriodicBoxVectors( box[0], box[1], box[2] );
system.setDefaultPeriodicBoxVectors( box[0], box[1], box[2] );
Vec3 a, b, c;
system.getPeriodicBoxVectors( a, b, c);
system.getDefaultPeriodicBoxVectors( a, b, c);
if( log ){
(void) fprintf( log, "Box [%14.7f %14.7f %14.7f]\n [%14.7f %14.7f %14.7f]\n [%14.7f %14.7f %14.7f]\n",
a[0], a[1], a[2], b[0], b[1], b[2], c[0], c[1], c[2] );
......
......@@ -177,7 +177,7 @@ void ReferenceFreeEnergyCalcNonbondedSoftcoreForceKernel::initialize(const Syste
//softCoreLJLambda = (RealOpenMM) force.getSoftCoreLJLambda();
Vec3 boxVectors[3];
system.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
system.getDefaultPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
periodicBoxSize[0] = (RealOpenMM) boxVectors[0][0];
periodicBoxSize[1] = (RealOpenMM) boxVectors[1][1];
periodicBoxSize[2] = (RealOpenMM) boxVectors[2][2];
......@@ -351,7 +351,7 @@ void ReferenceFreeEnergyCalcGBSAOBCSoftcoreForceKernel::initialize(const System&
obcParameters->setUseCutoff(static_cast<RealOpenMM>(nonbonded->getCutoffDistance()));
if (nonbonded->getNonbondedMethod() == NonbondedForce::CutoffPeriodic) {
Vec3 boxVectors[3];
system.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
system.getDefaultPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
RealOpenMM periodicBoxSize[3];
periodicBoxSize[0] = (RealOpenMM) boxVectors[0][0];
periodicBoxSize[1] = (RealOpenMM) boxVectors[1][1];
......@@ -427,7 +427,7 @@ void ReferenceFreeEnergyCalcGBVISoftcoreForceKernel::initialize(const System& sy
gBVIParameters->setUseCutoff(static_cast<RealOpenMM>(force.getCutoffDistance()));
if (force.getNonbondedMethod() == GBVISoftcoreForce::CutoffPeriodic) {
Vec3 boxVectors[3];
system.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
system.getDefaultPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
RealOpenMM periodicBoxSize[3];
periodicBoxSize[0] = (RealOpenMM) boxVectors[0][0];
periodicBoxSize[1] = (RealOpenMM) boxVectors[1][1];
......
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