ReferencePlatform.cpp

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
 * -------------------------------------------------------------------------- *
 * This is part of the OpenMM molecular simulation toolkit originating from   *
 * Simbios, the NIH National Center for Physics-Based Simulation of           *
 * Biological Structures at Stanford, funded under the NIH Roadmap for        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
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 * Portions copyright (c) 2008-2025 Stanford University and the Authors.      *
 * Authors: Peter Eastman                                                     *
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#include "ReferencePlatform.h"
#include "ReferenceKernelFactory.h"
#include "ReferenceKernels.h"
#include "openmm/internal/ContextImpl.h"
#include "SimTKOpenMMRealType.h"
#include "openmm/Vec3.h"
#include <sstream>

using namespace OpenMM;
using namespace std;

ReferencePlatform::ReferencePlatform() {
    ReferenceKernelFactory* factory = new ReferenceKernelFactory();
    registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory);
    registerKernelFactory(UpdateStateDataKernel::Name(), factory);
    registerKernelFactory(ApplyConstraintsKernel::Name(), factory);
    registerKernelFactory(VirtualSitesKernel::Name(), factory);
    registerKernelFactory(CalcHarmonicBondForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomBondForceKernel::Name(), factory);
    registerKernelFactory(CalcHarmonicAngleForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomAngleForceKernel::Name(), factory);
    registerKernelFactory(CalcPeriodicTorsionForceKernel::Name(), factory);
    registerKernelFactory(CalcRBTorsionForceKernel::Name(), factory);
    registerKernelFactory(CalcCMAPTorsionForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomTorsionForceKernel::Name(), factory);
    registerKernelFactory(CalcNonbondedForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomNonbondedForceKernel::Name(), factory);
    registerKernelFactory(CalcGBSAOBCForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomGBForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomExternalForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomHbondForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomCentroidBondForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomCPPForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomCVForceKernel::Name(), factory);
    registerKernelFactory(CalcATMForceKernel::Name(), factory);
    registerKernelFactory(CalcRGForceKernel::Name(), factory);
    registerKernelFactory(CalcRMSDForceKernel::Name(), factory);
    registerKernelFactory(CalcCustomManyParticleForceKernel::Name(), factory);
    registerKernelFactory(CalcGayBerneForceKernel::Name(), factory);
    registerKernelFactory(IntegrateVerletStepKernel::Name(), factory);
    registerKernelFactory(IntegrateNoseHooverStepKernel::Name(), factory);
    registerKernelFactory(IntegrateLangevinMiddleStepKernel::Name(), factory);
    registerKernelFactory(IntegrateBrownianStepKernel::Name(), factory);
    registerKernelFactory(IntegrateVariableLangevinStepKernel::Name(), factory);
    registerKernelFactory(IntegrateVariableVerletStepKernel::Name(), factory);
    registerKernelFactory(IntegrateCustomStepKernel::Name(), factory);
    registerKernelFactory(IntegrateDPDStepKernel::Name(), factory);
    registerKernelFactory(IntegrateQTBStepKernel::Name(), factory);
    registerKernelFactory(ApplyAndersenThermostatKernel::Name(), factory);
    registerKernelFactory(ApplyMonteCarloBarostatKernel::Name(), factory);
    registerKernelFactory(RemoveCMMotionKernel::Name(), factory);
}

double ReferencePlatform::getSpeed() const {
    return 1;
}

bool ReferencePlatform::supportsDoublePrecision() const {
    return true;
}

void ReferencePlatform::contextCreated(ContextImpl& context, const map<string, string>& properties) const {
    int numThreads = 0;
    if (properties.find("Threads") != properties.end())
        stringstream(properties.at("Threads")) >> numThreads;
    context.setPlatformData(new PlatformData(context.getSystem(), numThreads));
}

void ReferencePlatform::contextDestroyed(ContextImpl& context) const {
    PlatformData* data = reinterpret_cast<PlatformData*>(context.getPlatformData());
    delete data;
}

ReferencePlatform::PlatformData::PlatformData(const System& system, int numThreads) : time(0.0), stepCount(0),
        numParticles(system.getNumParticles()), threads(numThreads) {
    positions = new vector<Vec3>(numParticles);
    velocities = new vector<Vec3>(numParticles);
    forces = new vector<Vec3>(numParticles);
    periodicBoxSize = new Vec3();
    periodicBoxVectors = new Vec3[3];
    constraints = new ReferenceConstraints(system);
    virtualSites = new ReferenceVirtualSites(system);
    energyParameterDerivatives = new map<string, double>();
}

ReferencePlatform::PlatformData::~PlatformData() {
    delete positions;
    delete velocities;
    delete forces;
    delete periodicBoxSize;
    delete[] periodicBoxVectors;
    delete constraints;
    delete virtualSites;
    delete energyParameterDerivatives;
}