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Commit b9075abe authored by Peter Eastman's avatar Peter Eastman
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Throw an exception if the user includes a GBSAOBCForce but no NonbondedForce (bug 1083)

parent 26721ca2
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platforms/cuda/src/CudaKernels.cpp
View file @ b9075abe
...@@ -27,6 +27,7 @@ ...@@ -27,6 +27,7 @@
#include "CudaKernels.h" #include "CudaKernels.h"
#include "openmm/LangevinIntegrator.h" #include "openmm/LangevinIntegrator.h"
#include "openmm/Context.h" #include "openmm/Context.h"
#include "openmm/OpenMMException.h"
#include "openmm/internal/ContextImpl.h" #include "openmm/internal/ContextImpl.h"
#include "openmm/internal/NonbondedForceImpl.h" #include "openmm/internal/NonbondedForceImpl.h"
#include "kernels/gputypes.h" #include "kernels/gputypes.h"
...@@ -759,6 +760,8 @@ void OPENMMCUDA_EXPORT OpenMM::cudaOpenMMInitializeIntegration(const System& sys ...@@ -759,6 +760,8 @@ void OPENMMCUDA_EXPORT OpenMM::cudaOpenMMInitializeIntegration(const System& sys
if (!data.hasNonbonded) { if (!data.hasNonbonded) {
gpuSetCoulombParameters(gpu, (float) ONE_4PI_EPS0, vector<int>(), vector<float>(), vector<float>(), vector<float>(), vector<char>(), vector<vector<int> >(), NO_CUTOFF); gpuSetCoulombParameters(gpu, (float) ONE_4PI_EPS0, vector<int>(), vector<float>(), vector<float>(), vector<float>(), vector<char>(), vector<vector<int> >(), NO_CUTOFF);
gpuSetLJ14Parameters(gpu, (float) ONE_4PI_EPS0, 1.0f, vector<int>(), vector<int>(), vector<float>(), vector<float>(), vector<float>(), vector<float>()); gpuSetLJ14Parameters(gpu, (float) ONE_4PI_EPS0, 1.0f, vector<int>(), vector<int>(), vector<float>(), vector<float>(), vector<float>(), vector<float>());
if (gpu->bIncludeGBSA || gpu->bIncludeGBVI)
throw OpenMMException("CudaPlatform requires GBSAOBCForce and GBVIForce to be used with a NonbondedForce");
} }
// Set masses. // Set masses.
......
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