TestSerializeAmoebaBondForce.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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 * 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 *
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#include "openmm/Platform.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/AmoebaBondForce.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.

    AmoebaBondForce force1;
    force1.setForceGroup(3);
    force1.setAmoebaGlobalBondCubic(12.3);
    force1.setAmoebaGlobalBondQuartic(98.7);
    force1.addBond(0, 1, 1.0, 2.0);
    force1.addBond(0, 2, 2.0, 2.1);
    force1.addBond(2, 3, 3.0, 2.2);
    force1.addBond(5, 1, 4.0, 2.3);
    force1.setUsesPeriodicBoundaryConditions(true);

    // Serialize and then deserialize it.

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

    // Compare the two forces to see if they are identical.  
    AmoebaBondForce& force2 = *copy;
    ASSERT_EQUAL(force1.getForceGroup(), force2.getForceGroup());
    ASSERT_EQUAL(force1.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions());
    ASSERT_EQUAL(force1.getAmoebaGlobalBondCubic(), force2.getAmoebaGlobalBondCubic());
    ASSERT_EQUAL(force1.getAmoebaGlobalBondQuartic(), force2.getAmoebaGlobalBondQuartic());
    ASSERT_EQUAL(force1.getNumBonds(), force2.getNumBonds());
    for (unsigned int ii = 0; ii < static_cast<unsigned int>(force1.getNumBonds()); ii++) {
        int a1, a2, b1, b2;
        double da, db, ka, kb;
        force1.getBondParameters(ii, a1, a2, da, ka);
        force2.getBondParameters(ii, b1, b2, db, kb);
        ASSERT_EQUAL(a1, b1);
        ASSERT_EQUAL(a2, b2);
        ASSERT_EQUAL(da, db);
        ASSERT_EQUAL(ka, kb);
    }
}

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