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Commit e0dfd821 authored by Mark Friedrichs's avatar Mark Friedrichs
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Mods for clean Windows compile

parent 25880017
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Showing with 35 additions and 31 deletions
plugins/amoeba/openmmapi/include/openmm/AmoebaTorsionForce.h
View file @ e0dfd821
......@@ -200,6 +200,7 @@ public:
buffer << "TorsionInfo::copyTorsionParameter: input torsionParameter index(=" << index << ") is not in range [0," << maxTorsions << ")!";
throw OpenMMException( buffer.str() );
}
return 0;
}
};
......
plugins/amoeba/openmmapi/include/openmm/internal/AmoebaTorsionTorsionForceImpl.h
View file @ e0dfd821
......@@ -61,7 +61,8 @@ public:
}
std::vector<std::string> getKernelNames();
static void reorderGrid( const TorsionTorsionGrid& grid, TorsionTorsionGrid& reorderedGrid );
OPENMM_EXPORT static void reorderGrid( const TorsionTorsionGrid& grid, TorsionTorsionGrid& reorderedGrid );
private:
AmoebaTorsionTorsionForce& owner;
Kernel kernel;
......
plugins/amoeba/openmmapi/src/AmoebaMultipoleForceImpl.cpp
View file @ e0dfd821
......@@ -54,7 +54,7 @@ void AmoebaMultipoleForceImpl::initialize(ContextImpl& context) {
for( int ii = 0; ii < system.getNumParticles(); ii++ ){
int index, axisType, multipoleAtomZ, multipoleAtomX, multipoleAtomY;
int axisType, multipoleAtomZ, multipoleAtomX, multipoleAtomY;
double charge, thole, dampingFactor, polarity ;
std::vector<double> molecularDipole;
std::vector<double> molecularQuadrupole;
......
plugins/amoeba/openmmapi/src/AmoebaTorsionTorsionForce.cpp
View file @ e0dfd821
......@@ -73,7 +73,7 @@ const TorsionTorsionGrid& AmoebaTorsionTorsionForce::getTorsionTorsionGrid(int i
}
void AmoebaTorsionTorsionForce::setTorsionTorsionGrid(int index, const TorsionTorsionGrid& grid ) {
if( index >= torsionTorsionGrids.size() ){
if( index >= static_cast<int>(torsionTorsionGrids.size()) ){
torsionTorsionGrids.resize( index + 1);
}
torsionTorsionGrids[index] = grid;
......
plugins/amoeba/openmmapi/src/AmoebaVdwForce.cpp
View file @ e0dfd821
......@@ -85,7 +85,7 @@ void AmoebaVdwForce::setParticleExclusions( int particleIndex, const std::vector
if( exclusions.size() < parameters.size() ){
exclusions.resize( parameters.size() );
}
if( exclusions.size() < particleIndex ){
if( static_cast<int>(exclusions.size()) < particleIndex ){
exclusions.resize( particleIndex + 10 );
}
for( unsigned int ii = 0; ii < inputExclusions.size(); ii++ ){
......@@ -95,7 +95,7 @@ void AmoebaVdwForce::setParticleExclusions( int particleIndex, const std::vector
void AmoebaVdwForce::getParticleExclusions( int particleIndex, std::vector< int >& outputExclusions ) const {
if( particleIndex < exclusions.size() ){
if( particleIndex < static_cast<int>(exclusions.size()) ){
outputExclusions.resize( exclusions[particleIndex].size() );
for( unsigned int ii = 0; ii < exclusions[particleIndex].size(); ii++ ){
outputExclusions[ii] = exclusions[particleIndex][ii];
......
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @ e0dfd821
......@@ -1037,7 +1037,7 @@ void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const
data.cudaPlatformData.nonbondedMethod = PARTICLE_MESH_EWALD;
amoebaGpuContext amoebaGpu = data.getAmoebaGpu();
gpuContext gpu = amoebaGpu->gpuContext;
gpu->sim.nonbondedCutoffSqr = force.getCutoffDistance()*force.getCutoffDistance();
gpu->sim.nonbondedCutoffSqr = static_cast<float>(force.getCutoffDistance()*force.getCutoffDistance());
gpu->sim.nonbondedMethod = PARTICLE_MESH_EWALD;
}
data.getAmoebaGpu()->gpuContext->forces.push_back(new ForceInfo(force));
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceHarmonicAngleForce.cpp
View file @ e0dfd821
......@@ -195,7 +195,7 @@ RealOpenMM AmoebaReferenceHarmonicAngleForce::calculateForceAndEnergy( int numAn
RealOpenMM angleSextic,
vector<RealVec>& forceData) const {
RealOpenMM energy = 0.0;
for (unsigned int ii = 0; ii < numAngles; ii++) {
for (unsigned int ii = 0; ii < static_cast<unsigned int>(numAngles); ii++) {
int particle1Index = particle1[ii];
int particle2Index = particle2[ii];
int particle3Index = particle3[ii];
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceHarmonicInPlaneAngleForce.cpp
View file @ e0dfd821
......@@ -258,7 +258,7 @@ RealOpenMM AmoebaReferenceHarmonicInPlaneAngleForce::calculateForceAndEnergy( in
RealOpenMM angleSextic,
vector<RealVec>& forceData) const {
RealOpenMM energy = 0.0;
for (unsigned int ii = 0; ii < numAngles; ii++) {
for (unsigned int ii = 0; ii < static_cast<unsigned int>(numAngles); ii++) {
int particle1Index = particle1[ii];
int particle2Index = particle2[ii];
int particle3Index = particle3[ii];
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @ e0dfd821
......@@ -1594,6 +1594,7 @@ void AmoebaReferenceMultipoleForce::mapTorqueToForce( const MultipoleParticleDat
RealOpenMM vector[LastVectorIndex][3];
RealOpenMM angles[LastVectorIndex][2];
static const RealOpenMM zero = 0.0;
static const RealOpenMM one = 1.0;
static const RealOpenMM two = 2.0;
......@@ -1629,22 +1630,22 @@ void AmoebaReferenceMultipoleForce::mapTorqueToForce( const MultipoleParticleDat
norms[VW] = AmoebaReferenceForce::normalizeVector3( vector[VW] );
angles[UV][0] = AmoebaReferenceForce::getDotProduct3( vector[U], vector[V] );
angles[UV][1] = sqrtf( 1.0f - angles[UV][0]*angles[UV][0]);
angles[UV][1] = SQRT( one - angles[UV][0]*angles[UV][0]);
angles[UW][0] = AmoebaReferenceForce::getDotProduct3( vector[U], vector[W] );
angles[UW][1] = sqrtf( 1.0f - angles[UW][0]*angles[UW][0]);
angles[UW][1] = SQRT( one - angles[UW][0]*angles[UW][0]);
angles[VW][0] = AmoebaReferenceForce::getDotProduct3( vector[V], vector[W] );
angles[VW][1] = sqrtf( 1.0f - angles[VW][0]*angles[VW][0]);
angles[VW][1] = SQRT( one - angles[VW][0]*angles[VW][0]);
float dphi[3];
RealOpenMM dphi[3];
dphi[U] = AmoebaReferenceForce::getDotProduct3( vector[U], torque );
dphi[V] = AmoebaReferenceForce::getDotProduct3( vector[V], torque );
dphi[W] = AmoebaReferenceForce::getDotProduct3( vector[W], torque );
dphi[U] *= -1.0f;
dphi[V] *= -1.0f;
dphi[W] *= -1.0f;
dphi[U] *= -one;
dphi[V] *= -one;
dphi[W] *= -one;
// branch based on axis type
......@@ -1653,20 +1654,21 @@ void AmoebaReferenceMultipoleForce::mapTorqueToForce( const MultipoleParticleDat
if( axisType == AmoebaMultipoleForce::ZThenX || axisType == AmoebaMultipoleForce::Bisector ){
float factor1;
float factor2;
float factor3;
float factor4;
RealOpenMM factor1;
RealOpenMM factor2;
RealOpenMM factor3;
RealOpenMM factor4;
RealOpenMM half = 0.5;
factor1 = dphi[V]/(norms[U]*angles[UV][1]);
factor2 = dphi[W]/(norms[U]);
factor3 = -dphi[U]/(norms[V]*angles[UV][1]);
if( axisType == AmoebaMultipoleForce::Bisector ){
factor2 *= 0.5f;
factor4 = 0.5f*dphi[W]/(norms[V]);
factor2 *= half;
factor4 = half*dphi[W]/(norms[V]);
} else {
factor4 = 0.0f;
factor4 = zero;
}
for( int ii = 0; ii < 3; ii++ ){
......@@ -1701,16 +1703,16 @@ void AmoebaReferenceMultipoleForce::mapTorqueToForce( const MultipoleParticleDat
norms[WS] = AmoebaReferenceForce::normalizeVector3( vector[WS] );
angles[UR][0] = AmoebaReferenceForce::getDotProduct3( vector[U], vector[R] );
angles[UR][1] = sqrtf( 1.0f - angles[UR][0]*angles[UR][0]);
angles[UR][1] = SQRT( one - angles[UR][0]*angles[UR][0]);
angles[US][0] = AmoebaReferenceForce::getDotProduct3( vector[U], vector[S] );
angles[US][1] = sqrtf( 1.0f - angles[US][0]*angles[US][0]);
angles[US][1] = SQRT( one - angles[US][0]*angles[US][0]);
angles[VS][0] = AmoebaReferenceForce::getDotProduct3( vector[V], vector[S] );
angles[VS][1] = sqrtf( 1.0f - angles[VS][0]*angles[VS][0]);
angles[VS][1] = SQRT( one - angles[VS][0]*angles[VS][0]);
angles[WS][0] = AmoebaReferenceForce::getDotProduct3( vector[W], vector[S] );
angles[WS][1] = sqrtf( 1.0f - angles[WS][0]*angles[WS][0]);
angles[WS][1] = SQRT( one - angles[WS][0]*angles[WS][0]);
RealOpenMM t1[3];
RealOpenMM t2[3];
......@@ -1726,13 +1728,13 @@ void AmoebaReferenceMultipoleForce::mapTorqueToForce( const MultipoleParticleDat
notUsed = AmoebaReferenceForce::normalizeVector3( t2 );
RealOpenMM ut1cos = AmoebaReferenceForce::getDotProduct3( vector[U], t1 );
RealOpenMM ut1sin = sqrtf( 1.0f - ut1cos*ut1cos);
RealOpenMM ut1sin = SQRT( one - ut1cos*ut1cos);
RealOpenMM ut2cos = AmoebaReferenceForce::getDotProduct3( vector[U], t2 );
RealOpenMM ut2sin = sqrtf( 1.0f - ut2cos*ut2cos);
RealOpenMM ut2sin = SQRT( one - ut2cos*ut2cos);
RealOpenMM dphiR = -1.0f*AmoebaReferenceForce::getDotProduct3( vector[R], torque );
RealOpenMM dphiS = -1.0f*AmoebaReferenceForce::getDotProduct3( vector[S], torque );
RealOpenMM dphiR = -one*AmoebaReferenceForce::getDotProduct3( vector[R], torque );
RealOpenMM dphiS = -one*AmoebaReferenceForce::getDotProduct3( vector[S], torque );
RealOpenMM factor1 = dphiR/(norms[U]*angles[UR][1]);
RealOpenMM factor2 = dphiS/(norms[U]);
......
plugins/freeEnergy/platforms/reference/src/gbsa/CpuGBVISoftcore.cpp
View file @ e0dfd821
......@@ -793,7 +793,7 @@ void CpuGBVISoftcore::printGbvi( const std::vector<OpenMM::RealVec>& atomCoordin
gbviParameters->getBornRadiusScalingSoftcoreMethod(), GBVISoftcoreParameters::QuinticSpline );
(void) fprintf( log, " preFactor %15.7e)\n", preFactor );
for( int atomI = 0; atomI < numberOfAtoms; atomI++ ){
for( unsigned int atomI = 0; atomI < numberOfAtoms; atomI++ ){
(void) fprintf( log, "%6d r=%15.7e rSc=%15.7e swd=%15.7e lmda=%4.2f tau*gam=%15.7e q=%15.7e", atomI,
atomicRadii[atomI],
scaledRadii[atomI],
......
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