"examples/cpp-examples/HelloWaterBox.cpp" did not exist on "15811b7c56b65a5e94e4c7b212100b37b4de331f"
Commit f224fe20 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Cleanup for Windows compile

parent 73b55e33
...@@ -1442,18 +1442,6 @@ void gpuKirkwoodAllocate( amoebaGpuContext amoebaGpu ) ...@@ -1442,18 +1442,6 @@ void gpuKirkwoodAllocate( amoebaGpuContext amoebaGpu )
} }
static void tabulateErfc(gpuContext gpu)
{
int tableSize = 2048;
gpu->sim.tabulatedErfcSize = tableSize;
gpu->sim.tabulatedErfcScale = tableSize/(gpu->sim.alphaEwald*gpu->sim.nonbondedCutoff);
gpu->psTabulatedErfc = new CUDAStream<float>(tableSize, 1, "TabulatedErfc");
gpu->sim.pTabulatedErfc = gpu->psTabulatedErfc->_pDevData;
for (int i = 0; i < tableSize; ++i)
(*gpu->psTabulatedErfc)[i] = (float) erfc(i*(gpu->sim.alphaEwald*gpu->sim.nonbondedCutoff)/tableSize);
gpu->psTabulatedErfc->Upload();
}
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
Create/initialize data structs associated w/ molecular -> lab frame calculation Create/initialize data structs associated w/ molecular -> lab frame calculation
...@@ -1469,7 +1457,7 @@ void gpuSetAmoebaMultipoleParameters(amoebaGpuContext amoebaGpu, const std::vect ...@@ -1469,7 +1457,7 @@ void gpuSetAmoebaMultipoleParameters(amoebaGpuContext amoebaGpu, const std::vect
const std::vector< std::vector< std::vector<int> > >& multipoleParticleCovalentInfo, const std::vector<int>& covalentDegree, const std::vector< std::vector< std::vector<int> > >& multipoleParticleCovalentInfo, const std::vector<int>& covalentDegree,
const std::vector<int>& minCovalentIndices, const std::vector<int>& minCovalentPolarizationIndices, int maxCovalentRange, const std::vector<int>& minCovalentIndices, const std::vector<int>& minCovalentPolarizationIndices, int maxCovalentRange,
int mutualInducedIterativeMethod, int mutualInducedMaxIterations, float mutualInducedTargetEpsilon, int mutualInducedIterativeMethod, int mutualInducedMaxIterations, float mutualInducedTargetEpsilon,
int nonbondedMethod, float cutoffDistance, float alphaEwald, float electricConstant ){ int nonbondedMethod, float cutoffDistance, float alphaEwald, float electricConstant ) {
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -1569,7 +1557,7 @@ void gpuSetAmoebaMultipoleParameters(amoebaGpuContext amoebaGpu, const std::vect ...@@ -1569,7 +1557,7 @@ void gpuSetAmoebaMultipoleParameters(amoebaGpuContext amoebaGpu, const std::vect
(void) fflush( amoebaGpu->log ); (void) fflush( amoebaGpu->log );
} }
amoebaGpu->amoebaSim.cutoffDistance2 = cutoffDistance*cutoffDistance; amoebaGpu->amoebaSim.cutoffDistance2 = cutoffDistance*cutoffDistance;
amoebaGpu->amoebaSim.sqrtPi = sqrt( 3.1415926535897932384626433832795 ); amoebaGpu->amoebaSim.sqrtPi = std::sqrt( 3.14159265358f );
amoebaGpu->amoebaSim.electric = electricConstant; amoebaGpu->amoebaSim.electric = electricConstant;
amoebaGpu->gpuContext->sim.alphaEwald = alphaEwald; amoebaGpu->gpuContext->sim.alphaEwald = alphaEwald;
amoebaGpu->gpuContext->sim.nonbondedCutoff = cutoffDistance; amoebaGpu->gpuContext->sim.nonbondedCutoff = cutoffDistance;
...@@ -2270,19 +2258,19 @@ void gpuSetAmoebaPMEParameters(amoebaGpuContext amoebaGpu, float alpha, int grid ...@@ -2270,19 +2258,19 @@ void gpuSetAmoebaPMEParameters(amoebaGpuContext amoebaGpu, float alpha, int grid
sum1 = sum1 + bsarray[j]*cos(arg); sum1 = sum1 + bsarray[j]*cos(arg);
sum2 = sum2 + bsarray[j]*sin(arg); sum2 = sum2 + bsarray[j]*sin(arg);
} }
bsmod[i] = sum1*sum1 + sum2*sum2; bsmod[i] = static_cast<float>(sum1*sum1 + sum2*sum2);
} }
// fix for exponential Euler spline interpolation failure // fix for exponential Euler spline interpolation failure
double eps = 1.0e-7; double eps = 1.0e-7;
if (bsmod[0] < eps) if (bsmod[0] < eps)
bsmod[0] = 0.5 * bsmod[1]; bsmod[0] = 0.5f * bsmod[1];
for (int i = 1; i < size-1; i++) for (int i = 1; i < size-1; i++)
if (bsmod[i] < eps) if (bsmod[i] < eps)
bsmod[i] = 0.5*(bsmod[i-1]+bsmod[i+1]); bsmod[i] = 0.5f*(bsmod[i-1]+bsmod[i+1]);
if (bsmod[size-1] < eps) if (bsmod[size-1] < eps)
bsmod[size-1] = 0.5*bsmod[size-2]; bsmod[size-1] = 0.5f*bsmod[size-2];
// compute and apply the optimal zeta coefficient // compute and apply the optimal zeta coefficient
...@@ -2310,7 +2298,7 @@ void gpuSetAmoebaPMEParameters(amoebaGpuContext amoebaGpu, float alpha, int grid ...@@ -2310,7 +2298,7 @@ void gpuSetAmoebaPMEParameters(amoebaGpuContext amoebaGpu, float alpha, int grid
} }
zeta = sum2/sum1; zeta = sum2/sum1;
} }
bsmod[i-1] = bsmod[i-1]*zeta*zeta; bsmod[i-1] = bsmod[i-1]*static_cast<float>(zeta*zeta);
} }
gpu->psPmeBsplineModuli[dim]->Upload(); gpu->psPmeBsplineModuli[dim]->Upload();
} }
......
...@@ -27,13 +27,13 @@ ...@@ -27,13 +27,13 @@
#include "AmoebaReferenceKernelFactory.h" #include "AmoebaReferenceKernelFactory.h"
#include "AmoebaReferenceKernels.h" #include "AmoebaReferenceKernels.h"
#include "ReferencePlatform.h" #include "ReferencePlatform.h"
#include "windowsExportAmoebaReference.h" #include "openmm/internal/windowsExport.h"
#include "openmm/internal/ContextImpl.h" #include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h" #include "openmm/OpenMMException.h"
using namespace OpenMM; using namespace OpenMM;
extern "C" void OPENMM_AMOEBA_REFERENCE_EXPORT registerKernelFactories() { extern "C" void OPENMM_EXPORT registerKernelFactories() {
for( int ii = 0; ii < Platform::getNumPlatforms(); ii++ ){ for( int ii = 0; ii < Platform::getNumPlatforms(); ii++ ){
Platform& platform = Platform::getPlatform(ii); Platform& platform = Platform::getPlatform(ii);
if( platform.getName() == "Reference" ){ if( platform.getName() == "Reference" ){
......
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