TestSerializeQTBIntegrator.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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 * Authors: Peter Eastman                                                     *
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#include "openmm/internal/AssertionUtilities.h"
#include "openmm/QTBIntegrator.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>
#include <stdlib.h>

#include <fstream>

using namespace OpenMM;
using namespace std;

void testSerialization() {
    QTBIntegrator integ(310.0, 10.0, 0.002);
    integ.setSegmentLength(0.5);
    integ.setCutoffFrequency(600.0);
    integ.setDefaultAdaptationRate(0.02);
    integ.setRandomNumberSeed(10);
    integ.setIntegrationForceGroups(3);
    for (int i = 0; i < 5; i++)
        integ.setParticleType(i, i%3);
    for (int i = 0; i < 3; i++)
        integ.setTypeAdaptationRate(i, 0.1*i);
    stringstream ss;
    XmlSerializer::serialize<Integrator>(&integ, "QTBIntegrator", ss);
    QTBIntegrator *copy = dynamic_cast<QTBIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
    QTBIntegrator& integ2 = *copy;
    ASSERT_EQUAL(integ.getConstraintTolerance(), integ2.getConstraintTolerance());
    ASSERT_EQUAL(integ.getStepSize(), integ2.getStepSize());
    ASSERT_EQUAL(integ.getTemperature(), integ2.getTemperature());
    ASSERT_EQUAL(integ.getFriction(), integ2.getFriction());
    ASSERT_EQUAL(integ.getSegmentLength(), integ2.getSegmentLength());
    ASSERT_EQUAL(integ.getCutoffFrequency(), integ2.getCutoffFrequency());
    ASSERT_EQUAL(integ.getDefaultAdaptationRate(), integ2.getDefaultAdaptationRate());
    ASSERT_EQUAL(integ.getRandomNumberSeed(), integ2.getRandomNumberSeed());
    ASSERT_EQUAL(integ.getIntegrationForceGroups(), integ2.getIntegrationForceGroups());
    ASSERT_EQUAL_CONTAINERS(integ.getParticleTypes(), integ2.getParticleTypes());
    ASSERT_EQUAL_CONTAINERS(integ.getTypeAdaptationRates(), integ2.getTypeAdaptationRates());
    delete copy;
}

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