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/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* 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: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/GayBerneForce.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>
using namespace OpenMM;
using namespace std;
void testSerialization() {
// Create a Force.
GayBerneForce force;
force.setForceGroup(3);
force.setName("custom name");
force.setNonbondedMethod(GayBerneForce::CutoffPeriodic);
force.setSwitchingDistance(1.5);
force.setUseSwitchingFunction(true);
force.setCutoffDistance(2.0);
force.addParticle(0.1, 0.01, -1, -1, 0.5, 0.5, 0.5, 1.0, 1.0, 1.0);
force.addParticle(0.2, 0.02, -1, -1, 0.7, 0.7, 0.7, 1.2, 1.2, 1.2);
force.addParticle(0.3, 0.03, 1, 0, 0.8, 0.9, 1.0, 0.5, 0.6, 0.7);
force.addException(0, 1, 0.5, 0.1);
force.addException(1, 2, 0.4, 0.2);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<GayBerneForce>(&force, "Force", buffer);
GayBerneForce* copy = XmlSerializer::deserialize<GayBerneForce>(buffer);
// Compare the two forces to see if they are identical.
GayBerneForce& force2 = *copy;
ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL(force.getName(), force2.getName());
ASSERT_EQUAL(force.getNonbondedMethod(), force2.getNonbondedMethod());
ASSERT_EQUAL(force.getSwitchingDistance(), force2.getSwitchingDistance());
ASSERT_EQUAL(force.getUseSwitchingFunction(), force2.getUseSwitchingFunction());
ASSERT_EQUAL(force.getCutoffDistance(), force2.getCutoffDistance());
ASSERT_EQUAL(force.getNumParticles(), force2.getNumParticles());
for (int i = 0; i < force.getNumParticles(); i++) {
double sigma1, epsilon1, sx1, sy1, sz1, ex1, ey1, ez1;
double sigma2, epsilon2, sx2, sy2, sz2, ex2, ey2, ez2;
int xparticle1, yparticle1, xparticle2, yparticle2;
force.getParticleParameters(i, sigma1, epsilon1, xparticle1, yparticle1, sx1, sy1, sz1, ex1, ey1, ez1);
force2.getParticleParameters(i, sigma2, epsilon2, xparticle2, yparticle2, sx2, sy2, sz2, ex2, ey2, ez2);
ASSERT_EQUAL(sigma1, sigma2);
ASSERT_EQUAL(epsilon1, epsilon2);
ASSERT_EQUAL(xparticle1, xparticle1);
ASSERT_EQUAL(xparticle2, xparticle2);
ASSERT_EQUAL(sx1, sx2);
ASSERT_EQUAL(sy1, sy2);
ASSERT_EQUAL(sz1, sz2);
ASSERT_EQUAL(ex1, ex2);
ASSERT_EQUAL(ey1, ey2);
ASSERT_EQUAL(ez1, ez2);
}
ASSERT_EQUAL(force.getNumExceptions(), force2.getNumExceptions());
for (int i = 0; i < force.getNumExceptions(); i++) {
int a1, a2, b1, b2;
double sigma1, epsilon1;
double sigma2, epsilon2;
force.getExceptionParameters(i, a1, b1, sigma1, epsilon1);
force2.getExceptionParameters(i, a2, b2, sigma2, epsilon2);
ASSERT_EQUAL(a1, a2);
ASSERT_EQUAL(b1, b2);
ASSERT_EQUAL(sigma1, sigma2);
ASSERT_EQUAL(epsilon1, epsilon2);
}
}
int main() {
try {
testSerialization();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
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