OpenCL implementation of parameter derivatives for CustomIntegrator

platforms/opencl/include/OpenCLKernels.h

@@ -1282,7 +1282,7 @@ public:
     enum GlobalTargetType {DT, VARIABLE, PARAMETER};
     OpenCLIntegrateCustomStepKernel(std::string name, const Platform& platform, OpenCLContext& cl) : IntegrateCustomStepKernel(name, platform), cl(cl),
             hasInitializedKernels(false), localValuesAreCurrent(false), globalValues(NULL), sumBuffer(NULL), summedValue(NULL), uniformRandoms(NULL),
-            randomSeed(NULL), perDofValues(NULL) {
+            randomSeed(NULL), perDofEnergyParamDerivs(NULL), perDofValues(NULL), needsEnergyParamDerivs(false) {
     }
     ~OpenCLIntegrateCustomStepKernel();
     /**
@@ -1347,8 +1347,11 @@ public:
 private:
     class ReorderListener;
     class GlobalTarget;
+    class DerivFunction;
     std::string createPerDofComputation(const std::string& variable, const Lepton::ParsedExpression& expr, int component, CustomIntegrator& integrator, const std::string& forceName, const std::string& energyName);
     void prepareForComputation(ContextImpl& context, CustomIntegrator& integrator, bool& forcesAreValid);
+    Lepton::ExpressionTreeNode replaceDerivFunctions(const Lepton::ExpressionTreeNode& node, OpenMM::ContextImpl& context);
+    void findExpressionsForDerivs(const Lepton::ExpressionTreeNode& node, std::vector<std::pair<Lepton::ExpressionTreeNode, std::string> >& variableNodes);
     void recordGlobalValue(double value, GlobalTarget target);
     void recordChangedParameters(ContextImpl& context);
     bool evaluateCondition(int step);
@@ -1356,18 +1359,23 @@ private:
     double energy;
     float energyFloat;
     int numGlobalVariables;
-    bool hasInitializedKernels, deviceValuesAreCurrent, deviceGlobalsAreCurrent, modifiesParameters, keNeedsForce, hasAnyConstraints;
+    bool hasInitializedKernels, deviceValuesAreCurrent, deviceGlobalsAreCurrent, modifiesParameters, keNeedsForce, hasAnyConstraints, needsEnergyParamDerivs;
     mutable bool localValuesAreCurrent;
     OpenCLArray* globalValues;
     OpenCLArray* sumBuffer;
     OpenCLArray* summedValue;
     OpenCLArray* uniformRandoms;
     OpenCLArray* randomSeed;
+    OpenCLArray* perDofEnergyParamDerivs;
     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;
+    std::map<std::string, double> energyParamDerivs;
+    std::vector<std::string> perDofEnergyParamDerivNames;
+    std::vector<cl_float> localPerDofEnergyParamDerivsFloat;
+    std::vector<cl_double> localPerDofEnergyParamDerivsDouble;
     std::vector<float> globalValuesFloat;
     std::vector<double> globalValuesDouble;
     std::vector<double> initialGlobalVariables;

platforms/opencl/src/OpenCLKernels.cpp

@@ -43,6 +43,7 @@
 #include "OpenCLIntegrationUtilities.h"
 #include "OpenCLNonbondedUtilities.h"
 #include "OpenCLKernelSources.h"
+#include "lepton/CustomFunction.h"
 #include "lepton/ExpressionTreeNode.h"
 #include "lepton/Operation.h"
 #include "lepton/Parser.h"
@@ -55,8 +56,7 @@
 
 using namespace OpenMM;
 using namespace std;
-using Lepton::ExpressionTreeNode;
-using Lepton::Operation;
+using namespace Lepton;
 
 static void setPosqCorrectionArg(OpenCLContext& cl, cl::Kernel& kernel, int index) {
     if (cl.getUseMixedPrecision())
@@ -6675,6 +6675,27 @@ private:
     vector<int> lastAtomOrder;
 };
 
+class OpenCLIntegrateCustomStepKernel::DerivFunction : public CustomFunction {
+public:
+    DerivFunction(map<string, double>& energyParamDerivs, const string& param) : energyParamDerivs(energyParamDerivs), param(param) {
+    }
+    int getNumArguments() const {
+        return 0;
+    }
+    double evaluate(const double* arguments) const {
+        return energyParamDerivs[param];
+    }
+    double evaluateDerivative(const double* arguments, const int* derivOrder) const {
+        return 0;
+    }
+    CustomFunction* clone() const {
+        return new DerivFunction(energyParamDerivs, param);
+    }
+private:
+    map<string, double>& energyParamDerivs;
+    string param;
+};
+
 OpenCLIntegrateCustomStepKernel::~OpenCLIntegrateCustomStepKernel() {
     if (globalValues != NULL)
         delete globalValues;
@@ -6686,6 +6707,8 @@ OpenCLIntegrateCustomStepKernel::~OpenCLIntegrateCustomStepKernel() {
         delete uniformRandoms;
     if (randomSeed != NULL)
         delete randomSeed;
+    if (perDofEnergyParamDerivs != NULL)
+        delete perDofEnergyParamDerivs;
     if (perDofValues != NULL)
         delete perDofValues;
     for (map<int, OpenCLArray*>::iterator iter = savedForces.begin(); iter != savedForces.end(); ++iter)
@@ -6740,7 +6763,11 @@ string OpenCLIntegrateCustomStepKernel::createPerDofComputation(const string& va
     vector<const TabulatedFunction*> functions;
     vector<pair<string, string> > functionNames;
     string tempType = (cl.getSupportsDoublePrecision() ? "double" : "float");
-    return cl.getExpressionUtilities().createExpressions(expressions, variables, functions, functionNames, "temp"+cl.intToString(component)+"_", tempType);
+    vector<pair<ExpressionTreeNode, string> > variableNodes;
+    findExpressionsForDerivs(expr.getRootNode(), variableNodes);
+    for (map<string, string>::const_iterator iter = variables.begin(); iter != variables.end(); ++iter)
+        variableNodes.push_back(make_pair(ExpressionTreeNode(new Operation::Variable(iter->first)), iter->second));
+    return cl.getExpressionUtilities().createExpressions(expressions, variableNodes, functions, functionNames, "temp"+cl.intToString(component)+"_", tempType);
 }
 
 void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context, CustomIntegrator& integrator, bool& forcesAreValid) {
@@ -6782,7 +6809,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
                 blockEnd[blockEnd[step]] = step; // Record where to branch back to.
             if (stepType[step] == CustomIntegrator::ComputeGlobal || stepType[step] == CustomIntegrator::IfBlockStart || stepType[step] == CustomIntegrator::WhileBlockStart)
                 for (int i = 0; i < (int) expression[step].size(); i++)
-                    globalExpressions[step].push_back(expression[step][i].createCompiledExpression());
+                    globalExpressions[step].push_back(ParsedExpression(replaceDerivFunctions(expression[step][i].getRootNode(), context)).createCompiledExpression());
         }
         for (int step = 0; step < numSteps; step++) {
             for (int i = 0; i < (int) globalExpressions[step].size(); i++)
@@ -6845,6 +6872,10 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
             globalValuesDouble[parameterVariableIndex[i]] = value;
             expressionSet.setVariable(parameterVariableIndex[i], value);
         }
+        int numContextParams = context.getParameters().size();
+        localPerDofEnergyParamDerivsFloat.resize(numContextParams);
+        localPerDofEnergyParamDerivsDouble.resize(numContextParams);
+        perDofEnergyParamDerivs = new OpenCLArray(cl, max(1, numContextParams), elementSize, "perDofEnergyParamDerivs");
         
         // Record information about the targets of steps that will be stored in global variables.
         
@@ -6993,6 +7024,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
                 kernel.setArg<cl::Buffer>(index++, globalValues->getDeviceBuffer());
                 kernel.setArg<cl::Buffer>(index++, sumBuffer->getDeviceBuffer());
                 index += 4;
+                kernel.setArg<cl::Buffer>(index++, perDofEnergyParamDerivs->getDeviceBuffer());
                 for (int i = 0; i < (int) perDofValues->getBuffers().size(); i++)
                     kernel.setArg<cl::Memory>(index++, perDofValues->getBuffers()[i].getMemory());
                 if (stepType[step] == CustomIntegrator::ComputeSum) {
@@ -7086,6 +7118,7 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
             kineticEnergyKernel.setArg<cl_double>(index++, 0.0);
         else
             kineticEnergyKernel.setArg<cl_float>(index++, 0.0f);
+        kineticEnergyKernel.setArg<cl::Buffer>(index++, perDofEnergyParamDerivs->getDeviceBuffer());
         for (int i = 0; i < (int) perDofValues->getBuffers().size(); i++)
             kineticEnergyKernel.setArg<cl::Memory>(index++, perDofValues->getBuffers()[i].getMemory());
         keNeedsForce = usesVariable(keExpression, "f");
@@ -7121,6 +7154,47 @@ void OpenCLIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
     }
 }
 
+ExpressionTreeNode OpenCLIntegrateCustomStepKernel::replaceDerivFunctions(const ExpressionTreeNode& node, ContextImpl& context) {
+    // This is called recursively to identify calls to the deriv() function inside global expressions,
+    // and replace them with a custom function that returns the correct value.
+    
+    const Operation& op = node.getOperation();
+    if (op.getId() == Operation::CUSTOM && op.getName() == "deriv") {
+        string param = node.getChildren()[1].getOperation().getName();
+        if (context.getParameters().find(param) == context.getParameters().end())
+            throw OpenMMException("The second argument to deriv() must be a context parameter");
+        needsEnergyParamDerivs = true;
+        return ExpressionTreeNode(new Operation::Custom("deriv", new DerivFunction(energyParamDerivs, param)));
+    }
+    else {
+        vector<ExpressionTreeNode> children;
+        for (int i = 0; i < (int) node.getChildren().size(); i++)
+            children.push_back(replaceDerivFunctions(node.getChildren()[i], context));
+        return ExpressionTreeNode(op.clone(), children);
+    }
+}
+
+void OpenCLIntegrateCustomStepKernel::findExpressionsForDerivs(const ExpressionTreeNode& node, vector<pair<ExpressionTreeNode, string> >& variableNodes) {
+    // This is called recursively to identify calls to the deriv() function inside per-DOF expressions,
+    // and record the code to replace them with.
+    
+    const Operation& op = node.getOperation();
+    if (op.getId() == Operation::CUSTOM && op.getName() == "deriv") {
+        string param = node.getChildren()[1].getOperation().getName();
+        int index;
+        for (index = 0; index < perDofEnergyParamDerivNames.size() && param != perDofEnergyParamDerivNames[index]; index++)
+            ;
+        if (index == perDofEnergyParamDerivNames.size())
+            perDofEnergyParamDerivNames.push_back(param);
+        variableNodes.push_back(make_pair(node, "energyParamDerivs["+cl.intToString(index)+"]"));
+        needsEnergyParamDerivs = true;
+    }
+    else {
+        for (int i = 0; i < (int) node.getChildren().size(); i++)
+            findExpressionsForDerivs(node.getChildren()[i], variableNodes);
+    }
+}
+
 void OpenCLIntegrateCustomStepKernel::execute(ContextImpl& context, CustomIntegrator& integrator, bool& forcesAreValid) {
     prepareForComputation(context, integrator, forcesAreValid);
     OpenCLIntegrationUtilities& integration = cl.getIntegrationUtilities();
@@ -7156,7 +7230,22 @@ void OpenCLIntegrateCustomStepKernel::execute(ContextImpl& context, CustomIntegr
             else {
                 recordChangedParameters(context);
                 energy = context.calcForcesAndEnergy(computeForce, computeEnergy, forceGroupFlags[step]);
-            forcesAreValid = true;
+                if (needsEnergyParamDerivs) {
+                    context.getEnergyParameterDerivatives(energyParamDerivs);
+                    if (perDofEnergyParamDerivNames.size() > 0) {
+                        if (cl.getUseDoublePrecision() || cl.getUseMixedPrecision()) {
+                            for (int i = 0; i < perDofEnergyParamDerivNames.size(); i++)
+                                localPerDofEnergyParamDerivsDouble[i] = energyParamDerivs[perDofEnergyParamDerivNames[i]];
+                            perDofEnergyParamDerivs->upload(localPerDofEnergyParamDerivsDouble);
+                        }
+                        else {
+                            for (int i = 0; i < perDofEnergyParamDerivNames.size(); i++)
+                                localPerDofEnergyParamDerivsFloat[i] = (float) energyParamDerivs[perDofEnergyParamDerivNames[i]];
+                            perDofEnergyParamDerivs->upload(localPerDofEnergyParamDerivsFloat);
+                        }
+                    }
+                }
+                forcesAreValid = true;
             }
         }
         if (needsGlobals[step] && !deviceGlobalsAreCurrent) {

platforms/opencl/src/kernels/customIntegratorPerDof.cl

@@ -25,7 +25,8 @@ void storePos(__global real4* restrict posq, __global real4* restrict posqCorrec
 
 __kernel void computePerDof(__global real4* restrict posq, __global real4* restrict posqCorrection, __global mixed4* restrict posDelta,
         __global mixed4* restrict velm, __global const real4* restrict force, __global const mixed2* restrict dt, __global const mixed* restrict globals,
-        __global mixed* restrict sum, __global const float4* restrict gaussianValues, unsigned int gaussianBaseIndex, __global const float4* restrict uniformValues, const real energy
+        __global mixed* restrict sum, __global const float4* restrict gaussianValues, unsigned int gaussianBaseIndex, __global const float4* restrict uniformValues,
+        const real energy, __global mixed* restrict energyParamDerivs
         PARAMETER_ARGUMENTS) {
     mixed stepSize = dt[0].y;
     int index = get_global_id(0);

tests/TestCustomIntegrator.h

@@ -810,20 +810,20 @@ void testEnergyParameterDerivatives() {
     CustomIntegrator integrator(0.1);
     integrator.addGlobalVariable("dEdK", 0.0);
     integrator.addGlobalVariable("dEdr0", 0.0);
-    integrator.addGlobalVariable("dEdtheta0", 0.0);
+    integrator.addPerDofVariable("dEdtheta0", 0.0);
     integrator.addGlobalVariable("dEdK_0", 0.0);
-    integrator.addGlobalVariable("dEdr0_0", 0.0);
+    integrator.addPerDofVariable("dEdr0_0", 0.0);
     integrator.addGlobalVariable("dEdtheta0_0", 0.0);
-    integrator.addGlobalVariable("dEdK_1", 0.0);
+    integrator.addPerDofVariable("dEdK_1", 0.0);
     integrator.addGlobalVariable("dEdr0_1", 0.0);
     integrator.addGlobalVariable("dEdtheta0_1", 0.0);
     integrator.addComputeGlobal("dEdK", "deriv(energy, K)");
     integrator.addComputeGlobal("dEdr0", "deriv(energy, r0)");
-    integrator.addComputeGlobal("dEdtheta0", "deriv(energy, theta0)");
+    integrator.addComputePerDof("dEdtheta0", "deriv(energy, theta0)");
     integrator.addComputeGlobal("dEdK_0", "deriv(energy0, K)");
-    integrator.addComputeGlobal("dEdr0_0", "deriv(energy0, r0)");
+    integrator.addComputePerDof("dEdr0_0", "deriv(energy0, r0)");
     integrator.addComputeGlobal("dEdtheta0_0", "deriv(energy0, theta0)");
-    integrator.addComputeGlobal("dEdK_1", "deriv(energy1, K)");
+    integrator.addComputePerDof("dEdK_1", "deriv(energy1, K)");
     integrator.addComputeGlobal("dEdr0_1", "deriv(energy1, r0)");
     integrator.addComputeGlobal("dEdtheta0_1", "deriv(energy1, theta0)");
     
@@ -839,19 +839,23 @@ void testEnergyParameterDerivatives() {
     // Check the results.
     
     integrator.step(1);
+    vector<Vec3> values;
     double dEdK_0 = (1.0-1.5)*(1.0-1.5);
     double dEdK_1 = (M_PI/2-M_PI/3)*(M_PI/2-M_PI/3);
     ASSERT_EQUAL_TOL(dEdK_0, integrator.getGlobalVariableByName("dEdK_0"), 1e-5);
-    ASSERT_EQUAL_TOL(dEdK_1, integrator.getGlobalVariableByName("dEdK_1"), 1e-5);
+    integrator.getPerDofVariableByName("dEdK_1", values);
+    ASSERT_EQUAL_TOL(dEdK_1, values[0][2], 1e-5);
     ASSERT_EQUAL_TOL(dEdK_0+dEdK_1, integrator.getGlobalVariableByName("dEdK"), 1e-5);
     double dEdr0 = -2.0*2.0*(1.0-1.5);
-    ASSERT_EQUAL_TOL(dEdr0, integrator.getGlobalVariableByName("dEdr0_0"), 1e-5);
+    integrator.getPerDofVariableByName("dEdr0_0", values);
+    ASSERT_EQUAL_TOL(dEdr0, values[1][0], 1e-5);
     ASSERT_EQUAL_TOL(0.0, integrator.getGlobalVariableByName("dEdr0_1"), 1e-5);
     ASSERT_EQUAL_TOL(dEdr0, integrator.getGlobalVariableByName("dEdr0"), 1e-5);
     double dEdtheta0 = -2.0*2.0*(M_PI/2-M_PI/3);
     ASSERT_EQUAL_TOL(0.0, integrator.getGlobalVariableByName("dEdtheta0_0"), 1e-5);
     ASSERT_EQUAL_TOL(dEdtheta0, integrator.getGlobalVariableByName("dEdtheta0_1"), 1e-5);
-    ASSERT_EQUAL_TOL(dEdtheta0, integrator.getGlobalVariableByName("dEdtheta0"), 1e-5);
+    integrator.getPerDofVariableByName("dEdtheta0", values);
+    ASSERT_EQUAL_TOL(dEdtheta0, values[2][1], 1e-5);
 }
 
 void runPlatformTests();