TestSerializeAmoebaGeneralizedKirkwoodForce.cpp

/* -------------------------------------------------------------------------- *
 *                                OpenMMAmoeba                                *
 * -------------------------------------------------------------------------- *
 * 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.               *
 *                                                                            *
 * Portions copyright (c) 2010-2016 Stanford University and the Authors.      *
 * Authors: Peter Eastman                                                     *
 * Contributors:                                                              *
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#include "openmm/Platform.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/AmoebaGeneralizedKirkwoodForce.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>

using namespace OpenMM;
using namespace std;

extern "C" void registerAmoebaSerializationProxies();

void testSerialization() {
    // Create a Force.

    AmoebaGeneralizedKirkwoodForce force1;
    force1.setForceGroup(3);
    force1.setName("custom name");
    force1.setSolventDielectric(80.0);
    force1.setSoluteDielectric(1.0);
    force1.setDielectricOffset(   0.09);
    force1.setProbeRadius(1.40);
    force1.setSurfaceAreaFactor(0.888);
    force1.setIncludeCavityTerm(1);
    force1.setTanhRescaling(0);

    force1.addParticle(1.0, 2.0, 0.9, 2.0, 0.0);
    force1.addParticle(-1.1, 2.1, 0.8, 2.1, 0.0);
    force1.addParticle(0.1, 2.2, 0.7, 2.2, 0.0);

    // Serialize and then deserialize it.

    stringstream buffer;
    XmlSerializer::serialize<AmoebaGeneralizedKirkwoodForce>(&force1, "Force", buffer);
    AmoebaGeneralizedKirkwoodForce *copy = XmlSerializer::deserialize<AmoebaGeneralizedKirkwoodForce>(buffer);

    // Compare the two forces to see if they are identical.  
    AmoebaGeneralizedKirkwoodForce &force2 = *copy;
    ASSERT_EQUAL(force1.getForceGroup(), force2.getForceGroup());
    ASSERT_EQUAL(force1.getName(), force2.getName());
    ASSERT_EQUAL(force1.getSolventDielectric(), force2.getSolventDielectric());
    ASSERT_EQUAL(force1.getSoluteDielectric(), force2.getSoluteDielectric());
    ASSERT_EQUAL(force1.getDielectricOffset(),     force2.getDielectricOffset());
    ASSERT_EQUAL(force1.getProbeRadius(), force2.getProbeRadius());
    ASSERT_EQUAL(force1.getSurfaceAreaFactor(), force2.getSurfaceAreaFactor());
    ASSERT_EQUAL(force1.getIncludeCavityTerm(), force2.getIncludeCavityTerm());

    ASSERT_EQUAL(force1.getNumParticles(), force2.getNumParticles());
    for (unsigned int ii = 0; ii < static_cast<unsigned int>(force1.getNumParticles()); ii++) {

        double radius1, charge1, scaleFactor1, descreen1, neckFactor1;
        double radius2, charge2, scaleFactor2, descreen2, neckFactor2;

        force1.getParticleParameters(ii, charge1, radius1, scaleFactor1, descreen1, neckFactor1);
        force2.getParticleParameters(ii, charge2, radius2, scaleFactor2, descreen2, neckFactor2);

        ASSERT_EQUAL(charge1, charge2)
        ASSERT_EQUAL(radius1, radius2)
        ASSERT_EQUAL(scaleFactor1, scaleFactor2)
        ASSERT_EQUAL(descreen1, descreen2)
    }
}

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