TestSerializePeriodicTorsionForce.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        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
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 * Portions copyright (c) 2010-2014 Stanford University and the Authors.      *
 * Authors: Peter Eastman                                                     *
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#include "openmm/internal/AssertionUtilities.h"
#include "openmm/PeriodicTorsionForce.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>

using namespace OpenMM;
using namespace std;

void testSerialization() {
    // Create a Force.

    PeriodicTorsionForce force;
    force.setForceGroup(3);
    force.addTorsion(0, 1, 2, 3, 2, 1.0, 2.0);
    force.addTorsion(0, 2, 3, 4, 2, 2.0, 2.1);
    force.addTorsion(2, 3, 4, 7, 1, 3.0, 2.2);
    force.addTorsion(5, 1, 2, 3, 3, 4.0, 2.3);

    // Serialize and then deserialize it.

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

    // Compare the two forces to see if they are identical.

    PeriodicTorsionForce& force2 = *copy;
    ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
    ASSERT_EQUAL(force.getNumTorsions(), force2.getNumTorsions());
    for (int i = 0; i < force.getNumTorsions(); i++) {
        int a1, a2, a3, a4, b1, b2, b3, b4, perioda, periodb;
        double phasea, phaseb, ka, kb;
        force.getTorsionParameters(i, a1, a2, a3, a4, perioda, phasea, ka);
        force2.getTorsionParameters(i, b1, b2, b3, b4, periodb, phaseb, kb);
        ASSERT_EQUAL(a1, b1);
        ASSERT_EQUAL(a2, b2);
        ASSERT_EQUAL(a3, b3);
        ASSERT_EQUAL(a4, b4);
        ASSERT_EQUAL(perioda, periodb);
        ASSERT_EQUAL(phasea, phaseb);
        ASSERT_EQUAL(ka, kb);
    }
}

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