TestCudaAmoebaPME.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) 2008-2010 Stanford University and the Authors.      *
 * Authors: Peter Eastman                                                     *
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/**
 * This tests the Ewald summation method cuda implementation of NonbondedForce.
 */

#include "../../../tests/AssertionUtilities.h"
#include "openmm/Context.h"
#include "CudaPlatform.h"
#include "AmoebaMultipoleForce.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "../src/SimTKUtilities/SimTKOpenMMRealType.h"
#include <iostream>
#include <vector>

using namespace OpenMM;
using namespace std;

const double TOL = 1e-5;

void testPMEWater() {
    Platform& platform = Platform::getPlatformByName("Cuda");
    System system;
    system.addParticle(16);
    system.addParticle(1);
    system.addParticle(1);
    VerletIntegrator integrator(0.01);
    AmoebaMultipoleForce* mp = new AmoebaMultipoleForce();
    mp->setNonbondedMethod(AmoebaMultipoleForce::PME);
    vector<double> dipole(3, 0.0);
    dipole[2] = 7.556121361e-2;
    vector<double> quadrupole(9, 0.0);
    quadrupole[0] = 3.540307211e-2;
    quadrupole[4] = -3.902570771e-2;
    quadrupole[8] = 3.622635596e-3;
    mp->addParticle(-0.51966, dipole, quadrupole, 1, 1, 2, 0.39, 9.707801995e-1, 0.837);
    dipole[0] = -2.042094848e-2;
    dipole[2] = -3.078753000e-2;
    quadrupole[0] = -3.428482490e-3;
    quadrupole[2] = -1.894859639e-4;
    quadrupole[4] = -1.002408752e-2;
    quadrupole[6] = -1.894859639e-4;
    quadrupole[8] = 1.345257001e-2;
    mp->addParticle(0.25983, dipole, quadrupole, 0, 0, 2, 0.39, 8.897068742e-1, 0.496);
    mp->addParticle(0.25983, dipole, quadrupole, 0, 0, 1, 0.39, 8.897068742e-1, 0.496);
    mp->setCutoffDistance(1.0);
//    nonbonded->setEwaldErrorTolerance(TOL);
    system.setDefaultPeriodicBoxVectors(Vec3(2, 0, 0), Vec3(0, 2, 0), Vec3(0, 0, 2));
    system.addForce(mp);
    Context context(system, integrator, platform);
    vector<Vec3> positions(3);
    const double angle = 109.47*M_PI/180;
    const double dOH = 0.1;
    positions[0] = Vec3();
    positions[1] = Vec3(dOH, 0, 0);
    positions[2] = Vec3(dOH*std::cos(angle), dOH*std::sin(angle), 0);
    context.setPositions(positions);
    State state = context.getState(State::Forces | State::Energy);
    const vector<Vec3>& forces = state.getForces();
}

int main() {
    try {
        Platform::loadPluginsFromDirectory(Platform::getDefaultPluginsDirectory());
        testPMEWater();
    }
    catch(const exception& e) {
        cout << "exception: " << e.what() << endl;
        return 1;
    }
    cout << "Done" << endl;
    return 0;
}