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/* -------------------------------------------------------------------------- *
* 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: *
* *
* 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/Platform.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/AmoebaGeneralizedKirkwoodForce.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.
AmoebaGeneralizedKirkwoodForce force1;
force1.setForceGroup(3);
force1.setName("custom name");
force1.setSolventDielectric( 80.0);
force1.setSoluteDielectric( 1.0);
//force1.setDielectricOffset( 0.09);
force1.setProbeRadius( 1.40);
force1.setSurfaceAreaFactor( 0.888);
force1.setIncludeCavityTerm( 1);
force1.addParticle(1.0, 2.0, 0.9);
force1.addParticle(-1.1,2.1, 0.8);
force1.addParticle(0.1, 2.2, 0.7);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<AmoebaGeneralizedKirkwoodForce>(&force1, "Force", buffer);
AmoebaGeneralizedKirkwoodForce* copy = XmlSerializer::deserialize<AmoebaGeneralizedKirkwoodForce>(buffer);
// Compare the two forces to see if they are identical.
AmoebaGeneralizedKirkwoodForce& force2 = *copy;
ASSERT_EQUAL(force1.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL(force1.getName(), force2.getName());
ASSERT_EQUAL(force1.getSolventDielectric(), force2.getSolventDielectric());
ASSERT_EQUAL(force1.getSoluteDielectric(), force2.getSoluteDielectric());
//ASSERT_EQUAL(force1.getDielectricOffset(), force2.getDielectricOffset());
ASSERT_EQUAL(force1.getProbeRadius(), force2.getProbeRadius());
ASSERT_EQUAL(force1.getSurfaceAreaFactor(), force2.getSurfaceAreaFactor());
ASSERT_EQUAL(force1.getIncludeCavityTerm(), force2.getIncludeCavityTerm());
ASSERT_EQUAL(force1.getNumParticles(), force2.getNumParticles());
for (unsigned int ii = 0; ii < static_cast<unsigned int>(force1.getNumParticles()); ii++) {
double radius1, charge1, scaleFactor1;
double radius2, charge2, scaleFactor2;
force1.getParticleParameters(ii, charge1, radius1, scaleFactor1);
force2.getParticleParameters(ii, charge2, radius2, scaleFactor2);
ASSERT_EQUAL(charge1, charge2);
ASSERT_EQUAL(radius1, radius2);
ASSERT_EQUAL(scaleFactor1, scaleFactor2);
}
}
int main() {
try {
registerAmoebaSerializationProxies();
testSerialization();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
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