TestOpenCLCustomTorsionForce.cpp

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
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 * 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        *
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 * Authors: Peter Eastman                                                     *
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#include "OpenCLTests.h"
#include "TestCustomTorsionForce.h"

void testParallelComputation() {
    System system;
    const int numParticles = 200;
    for (int i = 0; i < numParticles; i++)
        system.addParticle(1.0);
    CustomTorsionForce* force = new CustomTorsionForce("k*sin(theta-theta0)");
    force->addPerTorsionParameter("k");
    force->addPerTorsionParameter("theta0");
    for (int i = 3; i < numParticles; i++)
        force->addTorsion(i-3, i-2, i-1, i, {1.0, 1.1});
    system.addForce(force);
    vector<Vec3> positions(numParticles);
    for (int i = 0; i < numParticles; i++)
        positions[i] = Vec3(i, i%2, i%3);
    VerletIntegrator integrator1(0.01);
    Context context1(system, integrator1, platform);
    context1.setPositions(positions);
    State state1 = context1.getState(State::Forces | State::Energy);
    VerletIntegrator integrator2(0.01);

    map<string, string> props;
    string deviceIndex = platform.getPropertyValue(context1, OpenCLPlatform::OpenCLDeviceIndex());
    props[OpenCLPlatform::OpenCLDeviceIndex()] = deviceIndex+","+deviceIndex;
    string platformIndex = platform.getPropertyValue(context1, OpenCLPlatform::OpenCLPlatformIndex());
    props[OpenCLPlatform::OpenCLPlatformIndex()] = platformIndex;

    Context context2(system, integrator2, platform, props);
    context2.setPositions(positions);
    State state2 = context2.getState(State::Forces | State::Energy);
    ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), 1e-5);
    for (int i = 0; i < numParticles; i++)
        ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-5);

    // Try updating some parameters and see if they still match.

    vector<double> params;
    for (int i = 95; i < 102; i++) {
        int p1, p2, p3, p4;
        force->getTorsionParameters(i, p1, p2, p3, p4, params);
        force->setTorsionParameters(i, p1, p2, p3, p4, {2.0, 1.2});
    }
    force->updateParametersInContext(context1);
    force->updateParametersInContext(context2);
    State state3 = context1.getState(State::Energy);
    State state4 = context2.getState(State::Energy);
    ASSERT_EQUAL_TOL(state3.getPotentialEnergy(), state4.getPotentialEnergy(), 1e-5);
    ASSERT(fabs(state1.getPotentialEnergy()-state3.getPotentialEnergy()) > 0.1);
}

void runPlatformTests() {
    testParallelComputation();
}