Avoid errors in updateParametersInContext() when a force contains no bonds.

platforms/cuda/src/CudaKernels.cpp

@@ -477,6 +477,8 @@ void CudaCalcHarmonicBondForceKernel::copyParametersToContext(ContextImpl& conte
     int endIndex = (cu.getContextIndex()+1)*force.getNumBonds()/numContexts;
     if (numBonds != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of bonds has changed");
+    if (numBonds == 0)
+        return;
     
     // Record the per-bond parameters.
     
@@ -619,6 +621,8 @@ void CudaCalcCustomBondForceKernel::copyParametersToContext(ContextImpl& context
     int endIndex = (cu.getContextIndex()+1)*force.getNumBonds()/numContexts;
     if (numBonds != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of bonds has changed");
+    if (numBonds == 0)
+        return;
     
     // Record the per-bond parameters.
     
@@ -707,6 +711,8 @@ void CudaCalcHarmonicAngleForceKernel::copyParametersToContext(ContextImpl& cont
     int endIndex = (cu.getContextIndex()+1)*force.getNumAngles()/numContexts;
     if (numAngles != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of angles has changed");
+    if (numAngles == 0)
+        return;
     
     // Record the per-angle parameters.
     
@@ -850,6 +856,8 @@ void CudaCalcCustomAngleForceKernel::copyParametersToContext(ContextImpl& contex
     int endIndex = (cu.getContextIndex()+1)*force.getNumAngles()/numContexts;
     if (numAngles != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of angles has changed");
+    if (numAngles == 0)
+        return;
     
     // Record the per-angle parameters.
     
@@ -939,6 +947,8 @@ void CudaCalcPeriodicTorsionForceKernel::copyParametersToContext(ContextImpl& co
     int endIndex = (cu.getContextIndex()+1)*force.getNumTorsions()/numContexts;
     if (numTorsions != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of torsions has changed");
+    if (numTorsions == 0)
+        return;
     
     // Record the per-torsion parameters.
     
@@ -1033,6 +1043,8 @@ void CudaCalcRBTorsionForceKernel::copyParametersToContext(ContextImpl& context,
     int endIndex = (cu.getContextIndex()+1)*force.getNumTorsions()/numContexts;
     if (numTorsions != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of torsions has changed");
+    if (numTorsions == 0)
+        return;
     
     // Record the per-torsion parameters.
     
@@ -1267,6 +1279,8 @@ void CudaCalcCustomTorsionForceKernel::copyParametersToContext(ContextImpl& cont
     int endIndex = (cu.getContextIndex()+1)*force.getNumTorsions()/numContexts;
     if (numTorsions != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of torsions has changed");
+    if (numTorsions == 0)
+        return;
     
     // Record the per-torsion parameters.
     
@@ -3112,6 +3126,8 @@ void CudaCalcCustomExternalForceKernel::copyParametersToContext(ContextImpl& con
     int endIndex = (cu.getContextIndex()+1)*force.getNumParticles()/numContexts;
     if (numParticles != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of particles has changed");
+    if (numParticles == 0)
+        return;
     
     // Record the per-particle parameters.
     
@@ -3622,6 +3638,7 @@ void CudaCalcCustomHbondForceKernel::copyParametersToContext(ContextImpl& contex
     
     // Record the per-donor parameters.
     
+    if (numDonors > 0) {
         vector<vector<float> > donorParamVector(numDonors);
         vector<double> parameters;
         for (int i = 0; i < numDonors; i++) {
@@ -3632,10 +3649,13 @@ void CudaCalcCustomHbondForceKernel::copyParametersToContext(ContextImpl& contex
                 donorParamVector[i][j] = (float) parameters[j];
         }
         donorParams->setParameterValues(donorParamVector);
+    }
     
     // Record the per-acceptor parameters.
     
+    if (numAcceptors > 0) {
         vector<vector<float> > acceptorParamVector(numAcceptors);
+        vector<double> parameters;
         for (int i = 0; i < numAcceptors; i++) {
             int a1, a2, a3;
             force.getAcceptorParameters(i, a1, a2, a3, parameters);
@@ -3644,6 +3664,7 @@ void CudaCalcCustomHbondForceKernel::copyParametersToContext(ContextImpl& contex
                 acceptorParamVector[i][j] = (float) parameters[j];
         }
         acceptorParams->setParameterValues(acceptorParamVector);
+    }
     
     // Mark that the current reordering may be invalid.
     
@@ -3951,6 +3972,8 @@ void CudaCalcCustomCompoundBondForceKernel::copyParametersToContext(ContextImpl&
     int endIndex = (cu.getContextIndex()+1)*force.getNumBonds()/numContexts;
     if (numBonds != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of bonds has changed");
+    if (numBonds == 0)
+        return;
     
     // Record the per-bond parameters.
     

platforms/opencl/src/OpenCLKernels.cpp

@@ -499,6 +499,8 @@ void OpenCLCalcHarmonicBondForceKernel::copyParametersToContext(ContextImpl& con
     int endIndex = (cl.getContextIndex()+1)*force.getNumBonds()/numContexts;
     if (numBonds != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of bonds has changed");
+    if (numBonds == 0)
+        return;
     
     // Record the per-bond parameters.
     
@@ -638,6 +640,8 @@ void OpenCLCalcCustomBondForceKernel::copyParametersToContext(ContextImpl& conte
     int endIndex = (cl.getContextIndex()+1)*force.getNumBonds()/numContexts;
     if (numBonds != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of bonds has changed");
+    if (numBonds == 0)
+        return;
     
     // Record the per-bond parameters.
     
@@ -723,6 +727,8 @@ void OpenCLCalcHarmonicAngleForceKernel::copyParametersToContext(ContextImpl& co
     int endIndex = (cl.getContextIndex()+1)*force.getNumAngles()/numContexts;
     if (numAngles != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of angles has changed");
+    if (numAngles == 0)
+        return;
     
     // Record the per-angle parameters.
     
@@ -863,6 +869,8 @@ void OpenCLCalcCustomAngleForceKernel::copyParametersToContext(ContextImpl& cont
     int endIndex = (cl.getContextIndex()+1)*force.getNumAngles()/numContexts;
     if (numAngles != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of angles has changed");
+    if (numAngles == 0)
+        return;
     
     // Record the per-angle parameters.
     
@@ -949,6 +957,8 @@ void OpenCLCalcPeriodicTorsionForceKernel::copyParametersToContext(ContextImpl&
     int endIndex = (cl.getContextIndex()+1)*force.getNumTorsions()/numContexts;
     if (numTorsions != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of torsions has changed");
+    if (numTorsions == 0)
+        return;
     
     // Record the per-torsion parameters.
     
@@ -1033,6 +1043,8 @@ void OpenCLCalcRBTorsionForceKernel::copyParametersToContext(ContextImpl& contex
     int endIndex = (cl.getContextIndex()+1)*force.getNumTorsions()/numContexts;
     if (numTorsions != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of torsions has changed");
+    if (numTorsions == 0)
+        return;
     
     // Record the per-torsion parameters.
     
@@ -1261,6 +1273,8 @@ void OpenCLCalcCustomTorsionForceKernel::copyParametersToContext(ContextImpl& co
     int endIndex = (cl.getContextIndex()+1)*force.getNumTorsions()/numContexts;
     if (numTorsions != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of torsions has changed");
+    if (numTorsions == 0)
+        return;
     
     // Record the per-torsion parameters.
     
@@ -3272,6 +3286,8 @@ void OpenCLCalcCustomExternalForceKernel::copyParametersToContext(ContextImpl& c
     int endIndex = (cl.getContextIndex()+1)*force.getNumParticles()/numContexts;
     if (numParticles != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of particles has changed");
+    if (numParticles == 0)
+        return;
     
     // Record the per-particle parameters.
     
@@ -3812,6 +3828,7 @@ void OpenCLCalcCustomHbondForceKernel::copyParametersToContext(ContextImpl& cont
     
     // Record the per-donor parameters.
     
+    if (numDonors > 0) {
         vector<vector<cl_float> > donorParamVector(numDonors);
         vector<double> parameters;
         for (int i = 0; i < numDonors; i++) {
@@ -3822,10 +3839,13 @@ void OpenCLCalcCustomHbondForceKernel::copyParametersToContext(ContextImpl& cont
                 donorParamVector[i][j] = (cl_float) parameters[j];
         }
         donorParams->setParameterValues(donorParamVector);
+    }
     
     // Record the per-acceptor parameters.
     
+    if (numAcceptors > 0) {
         vector<vector<cl_float> > acceptorParamVector(numAcceptors);
+        vector<double> parameters;
         for (int i = 0; i < numAcceptors; i++) {
             int a1, a2, a3;
             force.getAcceptorParameters(i, a1, a2, a3, parameters);
@@ -3834,6 +3854,7 @@ void OpenCLCalcCustomHbondForceKernel::copyParametersToContext(ContextImpl& cont
                 acceptorParamVector[i][j] = (cl_float) parameters[j];
         }
         acceptorParams->setParameterValues(acceptorParamVector);
+    }
     
     // Mark that the current reordering may be invalid.
     
@@ -4138,6 +4159,8 @@ void OpenCLCalcCustomCompoundBondForceKernel::copyParametersToContext(ContextImp
     int endIndex = (cl.getContextIndex()+1)*force.getNumBonds()/numContexts;
     if (numBonds != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of bonds has changed");
+    if (numBonds == 0)
+        return;
     
     // Record the per-bond parameters.
     

plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp

@@ -130,6 +130,8 @@ void CudaCalcAmoebaBondForceKernel::copyParametersToContext(ContextImpl& context
     int endIndex = (cu.getContextIndex()+1)*force.getNumBonds()/numContexts;
     if (numBonds != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of bonds has changed");
+    if (numBonds == 0)
+        return;
     
     // Record the per-bond parameters.
     
@@ -228,6 +230,8 @@ void CudaCalcAmoebaAngleForceKernel::copyParametersToContext(ContextImpl& contex
     int endIndex = (cu.getContextIndex()+1)*force.getNumAngles()/numContexts;
     if (numAngles != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of angles has changed");
+    if (numAngles == 0)
+        return;
     
     // Record the per-angle parameters.
     
@@ -326,6 +330,8 @@ void CudaCalcAmoebaInPlaneAngleForceKernel::copyParametersToContext(ContextImpl&
     int endIndex = (cu.getContextIndex()+1)*force.getNumAngles()/numContexts;
     if (numAngles != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of in-plane angles has changed");
+    if (numAngles == 0)
+        return;
     
     // Record the per-angle parameters.
     
@@ -421,6 +427,8 @@ void CudaCalcAmoebaPiTorsionForceKernel::copyParametersToContext(ContextImpl& co
     int endIndex = (cu.getContextIndex()+1)*force.getNumPiTorsions()/numContexts;
     if (numPiTorsions != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of torsions has changed");
+    if (numPiTorsions == 0)
+        return;
     
     // Record the per-torsion parameters.
     
@@ -514,6 +522,8 @@ void CudaCalcAmoebaStretchBendForceKernel::copyParametersToContext(ContextImpl&
     int endIndex = (cu.getContextIndex()+1)*force.getNumStretchBends()/numContexts;
     if (numStretchBends != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of bend-stretch terms has changed");
+    if (numStretchBends == 0)
+        return;
     
     // Record the per-stretch-bend parameters.
     
@@ -612,6 +622,8 @@ void CudaCalcAmoebaOutOfPlaneBendForceKernel::copyParametersToContext(ContextImp
     int endIndex = (cu.getContextIndex()+1)*force.getNumOutOfPlaneBends()/numContexts;
     if (numOutOfPlaneBends != endIndex-startIndex)
         throw OpenMMException("updateParametersInContext: The number of out-of-plane bends has changed");
+    if (numOutOfPlaneBends == 0)
+        return;
     
     // Record the per-bend parameters.