openmm/serialization/tests/TestSerializeCustomAngleForce.cpp

/* -------------------------------------------------------------------------- *
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 * This is part of the OpenMM molecular simulation toolkit.                   *
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 * Authors: Peter Eastman                                                     *
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#include "openmm/internal/AssertionUtilities.h"
#include "openmm/CustomAngleForce.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>

using namespace OpenMM;
using namespace std;

void testSerialization() {
    // Create a Force.

    CustomAngleForce force("5*sin(x)^2+y*z");
    force.setForceGroup(3);
    force.setName("custom name");
    force.addGlobalParameter("x", 1.3);
    force.addGlobalParameter("y", 2.221);
    force.addPerAngleParameter("z");
    force.addEnergyParameterDerivative("y");
    vector<double> params(1);
    params[0] = 1.0;
    force.addAngle(1, 2, 3, params);
    params[0] = -3.3;
    force.addAngle(4, 0, 1, params);
    params[0] = 2.1;
    force.addAngle(3, 7, 6, params);
    force.setUsesPeriodicBoundaryConditions(true);

    // Serialize and then deserialize it.

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

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

    CustomAngleForce& force2 = *copy;
    ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
    ASSERT_EQUAL(force.getName(), force2.getName());
    ASSERT_EQUAL(force.getEnergyFunction(), force2.getEnergyFunction());
    ASSERT_EQUAL(force.getNumPerAngleParameters(), force2.getNumPerAngleParameters());
    for (int i = 0; i < force.getNumPerAngleParameters(); i++)
        ASSERT_EQUAL(force.getPerAngleParameterName(i), force2.getPerAngleParameterName(i));
    ASSERT_EQUAL(force.getNumGlobalParameters(), force2.getNumGlobalParameters());
    for (int i = 0; i < force.getNumGlobalParameters(); i++) {
        ASSERT_EQUAL(force.getGlobalParameterName(i), force2.getGlobalParameterName(i));
        ASSERT_EQUAL(force.getGlobalParameterDefaultValue(i), force2.getGlobalParameterDefaultValue(i));
    }
    ASSERT_EQUAL(force.getNumEnergyParameterDerivatives(), force2.getNumEnergyParameterDerivatives());
    for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++)
        ASSERT_EQUAL(force.getEnergyParameterDerivativeName(i), force2.getEnergyParameterDerivativeName(i));
    ASSERT_EQUAL(force.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions());
    ASSERT_EQUAL(force.getNumAngles(), force2.getNumAngles());
    for (int i = 0; i < force.getNumAngles(); i++) {
        int a1, a2, b1, b2, c1, c2;
        vector<double> params1, params2;
        force.getAngleParameters(i, a1, b1, c1, params1);
        force2.getAngleParameters(i, a2, b2, c2, params2);
        ASSERT_EQUAL(a1, a2);
        ASSERT_EQUAL(b2, b2);
        ASSERT_EQUAL(c2, c2);
        ASSERT_EQUAL(params1.size(), params2.size());
        for (int j = 0; j < (int) params1.size(); j++)
            ASSERT_EQUAL(params1[j], params2[j]);
    }
}

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