changed the type of the isAlchemical Cuda array to float, which is needed for...

changed the type of the isAlchemical Cuda array to float, which is needed for the CudaNonbondedUtilities.addParameter method to work; the TestCudaAmoebaVdwForce now passes for its current set of tests, but new tests are needed to check the softcore behavior

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

@@ -2365,7 +2365,7 @@ CudaCalcAmoebaVdwForceKernel::~CudaCalcAmoebaVdwForceKernel() {
 void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const AmoebaVdwForce& force) {
     cu.setAsCurrent();
     sigmaEpsilon.initialize<float2>(cu, cu.getPaddedNumAtoms(), "sigmaEpsilon");
-    isAlchemical.initialize<int>(cu, cu.getPaddedNumAtoms(), "isAlchemical");
+    isAlchemical.initialize<float>(cu, cu.getPaddedNumAtoms(), "isAlchemical");
     vdwLambda.initialize<float>(cu, 1, "vdwLambda");
     bondReductionAtoms.initialize<int>(cu, cu.getPaddedNumAtoms(), "bondReductionAtoms");
     bondReductionFactors.initialize<float>(cu, cu.getPaddedNumAtoms(), "bondReductionFactors");
@@ -2375,7 +2375,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
     // Record atom parameters.
     
     vector<float2> sigmaEpsilonVec(cu.getPaddedNumAtoms(), make_float2(0, 1));
-    vector<int> isAlchemicalVec(cu.getPaddedNumAtoms(), 0);
+    vector<float> isAlchemicalVec(cu.getPaddedNumAtoms(), 0);
     vector<int> bondReductionAtomsVec(cu.getPaddedNumAtoms(), 0);
     vector<float> bondReductionFactorsVec(cu.getPaddedNumAtoms(), 0);
     vector<vector<int> > exclusions(cu.getNumAtoms());
@@ -2385,7 +2385,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
         bool alchemical;
         force.getParticleParameters(i, ivIndex, sigma, epsilon, reductionFactor, alchemical);
         sigmaEpsilonVec[i] = make_float2((float) sigma, (float) epsilon);
-        isAlchemicalVec[i] = (alchemical) ? 1 : 0;
+        isAlchemicalVec[i] = (alchemical) ? 1.0f : 0.0f;
         bondReductionAtomsVec[i] = ivIndex;
         bondReductionFactorsVec[i] = (float) reductionFactor;
         force.getParticleExclusions(i, exclusions[i]);
@@ -2402,7 +2402,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
 
     // A single lambda parameter to define the alchemical vdW state.
     vector<float> vdwLambdaVec(1, 0);
-    vdwLambdaVec[0] = 1.0;
+    vdwLambdaVec[0] = 1.0f;
     vdwLambda.upload(vdwLambdaVec);
  
     // This force is applied based on modified atom positions, where hydrogens have been moved slightly
@@ -2411,7 +2411,7 @@ void CudaCalcAmoebaVdwForceKernel::initialize(const System& system, const Amoeba
     
     nonbonded = new CudaNonbondedUtilities(cu);
     nonbonded->addParameter(CudaNonbondedUtilities::ParameterInfo("sigmaEpsilon", "float", 2, sizeof(float2), sigmaEpsilon.getDevicePointer()));
-    nonbonded->addParameter(CudaNonbondedUtilities::ParameterInfo("isAlchemical", "int", 1, sizeof(int), isAlchemical.getDevicePointer()));
+    nonbonded->addParameter(CudaNonbondedUtilities::ParameterInfo("isAlchemical", "float", 1, sizeof(float), isAlchemical.getDevicePointer()));
     nonbonded->addArgument(CudaNonbondedUtilities::ParameterInfo("vdwLambda", "float", 1, sizeof(float), vdwLambda.getDevicePointer()));
     
     // Create the interaction kernel.
@@ -2498,7 +2498,7 @@ void CudaCalcAmoebaVdwForceKernel::copyParametersToContext(ContextImpl& context,
     
     // Record the per-particle parameters.
     vector<float2> sigmaEpsilonVec(cu.getPaddedNumAtoms(), make_float2(0, 1));
-    vector<int> isAlchemicalVec(cu.getPaddedNumAtoms(), 0);
+    vector<float> isAlchemicalVec(cu.getPaddedNumAtoms(), 0);
     vector<int> bondReductionAtomsVec(cu.getPaddedNumAtoms(), 0);
     vector<float> bondReductionFactorsVec(cu.getPaddedNumAtoms(), 0);
     for (int i = 0; i < force.getNumParticles(); i++) {
@@ -2507,7 +2507,7 @@ void CudaCalcAmoebaVdwForceKernel::copyParametersToContext(ContextImpl& context,
         bool alchemical;
         force.getParticleParameters(i, ivIndex, sigma, epsilon, reductionFactor, alchemical);
         sigmaEpsilonVec[i] = make_float2((float) sigma, (float) epsilon);
-        isAlchemicalVec[i] = (alchemical) ? 1 : 0;
+        isAlchemicalVec[i] = (alchemical) ? 1.0f : 0.0f;
         bondReductionAtomsVec[i] = ivIndex;
         bondReductionFactorsVec[i] = (float) reductionFactor;
     }