TestSerializeAmoebaPiTorsionForce.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 Stanford University and the Authors.           *
 * Authors: Peter Eastman                                                     *
 * Contributors:                                                              *
 *                                                                            *
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 * Software is furnished to do so, subject to the following conditions:       *
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 * The above copyright notice and this permission notice shall be included in *
 * all copies or substantial portions of the Software.                        *
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 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
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#include "../../../tests/AssertionUtilities.h"
#include "openmm/AmoebaPiTorsionForce.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>

using namespace OpenMM;
using namespace std;

void testSerialization() {
    // Create a Force.

    AmoebaPiTorsionForce force1;
    force1.addPiTorsion(0, 1, 3, 4, 5, 6, 2.0);
    force1.addPiTorsion(0, 2, 3, 5, 12, 13, 2.1);
    force1.addPiTorsion(2, 3, 5, 6, 81, 91, 2.2);
    force1.addPiTorsion(5, 1, 8, 8, 101, 102, 2.3);

    // Serialize and then deserialize it.

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

    // Compare the two forces to see if they are identical.  
    AmoebaPiTorsionForce& force2 = *copy;
    ASSERT_EQUAL(force1.getNumPiTorsions(), force2.getNumPiTorsions());
    for (unsigned int ii = 0; ii < force1.getNumPiTorsions(); ii++) {
        int a1, a2, a3, a4, a5, a6, b1, b2, b3, b4, b5, b6;
        double ka, kb;
        force1.getPiTorsionParameters(ii, a1, a2, a3, a4, a5, a6, ka);
        force2.getPiTorsionParameters(ii, b1, b2, b3, b4, b5, b6, kb);
        ASSERT_EQUAL(a1, b1);
        ASSERT_EQUAL(a2, b2);
        ASSERT_EQUAL(a3, b3);
        ASSERT_EQUAL(a4, b4);
        ASSERT_EQUAL(a5, b5);
        ASSERT_EQUAL(a6, b6);
        ASSERT_EQUAL(ka, kb);
    }
}

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