OpenCL implementation of vector functions for CustomIntegrator

platforms/opencl/include/OpenCLKernels.h

@@ -1484,9 +1484,8 @@ class OpenCLIntegrateCustomStepKernel : public IntegrateCustomStepKernel {
 public:
     enum GlobalTargetType {DT, VARIABLE, PARAMETER};
     OpenCLIntegrateCustomStepKernel(std::string name, const Platform& platform, OpenCLContext& cl) : IntegrateCustomStepKernel(name, platform), cl(cl),
-            hasInitializedKernels(false), localValuesAreCurrent(false), perDofValues(NULL), needsEnergyParamDerivs(false) {
+            hasInitializedKernels(false), needsEnergyParamDerivs(false) {
     }
-    ~OpenCLIntegrateCustomStepKernel();
     /**
      * Initialize the kernel.
      * 
@@ -1550,7 +1549,7 @@ private:
     class ReorderListener;
     class GlobalTarget;
     class DerivFunction;
-    std::string createPerDofComputation(const std::string& variable, const Lepton::ParsedExpression& expr, int component, CustomIntegrator& integrator,
+    std::string createPerDofComputation(const std::string& variable, const Lepton::ParsedExpression& expr, CustomIntegrator& integrator,
         const std::string& forceName, const std::string& energyName, std::vector<const TabulatedFunction*>& functions,
         std::vector<std::pair<std::string, std::string> >& functionNames);
     void prepareForComputation(ContextImpl& context, CustomIntegrator& integrator, bool& forcesAreValid);
@@ -1563,21 +1562,21 @@ private:
     double energy;
     float energyFloat;
     int numGlobalVariables, sumWorkGroupSize;
-    bool hasInitializedKernels, deviceValuesAreCurrent, deviceGlobalsAreCurrent, modifiesParameters, keNeedsForce, hasAnyConstraints, needsEnergyParamDerivs;
-    mutable bool localValuesAreCurrent;
+    bool hasInitializedKernels, deviceGlobalsAreCurrent, modifiesParameters, keNeedsForce, hasAnyConstraints, needsEnergyParamDerivs;
+    std::vector<bool> deviceValuesAreCurrent;
+    mutable std::vector<bool> localValuesAreCurrent;
     OpenCLArray globalValues;
     OpenCLArray sumBuffer;
     OpenCLArray summedValue;
     OpenCLArray uniformRandoms;
     OpenCLArray randomSeed;
     OpenCLArray perDofEnergyParamDerivs;
-    std::vector<OpenCLArray> tabulatedFunctions;
+    std::vector<OpenCLArray> tabulatedFunctions, perDofValues;
     std::map<int, double> savedEnergy;
     std::map<int, OpenCLArray> savedForces;
     std::set<int> validSavedForces;
-    OpenCLParameterSet* perDofValues;
-    mutable std::vector<std::vector<cl_float> > localPerDofValuesFloat;
-    mutable std::vector<std::vector<cl_double> > localPerDofValuesDouble;
+    mutable std::vector<std::vector<mm_float4> > localPerDofValuesFloat;
+    mutable std::vector<std::vector<mm_double4> > localPerDofValuesDouble;
     std::map<std::string, double> energyParamDerivs;
     std::vector<std::string> perDofEnergyParamDerivNames;
     std::vector<cl_float> localPerDofEnergyParamDerivsFloat;

tests/TestCustomIntegrator.h

@@ -102,7 +102,6 @@ void testSingleBond() {
  */
 void testConstraints() {
     const int numParticles = 8;
-    const double temp = 500.0;
     System system;
     CustomIntegrator integrator(0.002);
     integrator.addPerDofVariable("oldx", 0);
@@ -1028,8 +1027,10 @@ void testVectorFunctions() {
     CustomIntegrator integrator(0.001);
     integrator.addGlobalVariable("sumy", 0.0);
     integrator.addPerDofVariable("angular", 0.0);
+    integrator.addPerDofVariable("shuffle", 0.0);
     integrator.addComputeSum("sumy", "x*vector(0, 1, 0)");
     integrator.addComputePerDof("angular", "cross(v, x)");
+    integrator.addComputePerDof("shuffle", "dot(vector(_z(x), _x(x), _y(x)), v)");
     OpenMM_SFMT::SFMT sfmt;
     init_gen_rand(0, sfmt);
     vector<Vec3> positions(numParticles);
@@ -1047,10 +1048,12 @@ void testVectorFunctions() {
     // See if the expressions were computed correctly.
     
     double sumy = 0;
-    vector<Vec3> values;
-    integrator.getPerDofVariable(0, values);
+    vector<Vec3> angular, shuffle;
+    integrator.getPerDofVariable(0, angular);
+    integrator.getPerDofVariable(1, shuffle);
     for (int i = 0; i < numParticles; i++) {
-        ASSERT_EQUAL_VEC(velocities[i].cross(positions[i]), values[i], 1e-5);
+        ASSERT_EQUAL_VEC(velocities[i].cross(positions[i]), angular[i], 1e-5);
+        ASSERT_EQUAL_VEC(Vec3(1, 1, 1)*velocities[i].dot(Vec3(positions[i][2], positions[i][0], positions[i][1])), shuffle[i], 1e-5);
         sumy += positions[i][1];
     }
     ASSERT_EQUAL_TOL(sumy, integrator.getGlobalVariable(0), 1e-5);