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/* -------------------------------------------------------------------------- *
* OpenMMDrude *
* -------------------------------------------------------------------------- *
* 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) 2013 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/DrudeForce.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>
using namespace OpenMM;
using namespace std;
extern "C" void registerDrudeSerializationProxies();
void testSerialization() {
// Create a Force.
DrudeForce force1;
force1.setForceGroup(3);
force1.setName("custom name");
force1.addParticle(0, 1, 2, 3, 4, 0.5, 1.0, 1.5, 2.0);
force1.addParticle(2, 3, 7, 8, 9, 0.1, 1e-4, 1.0, 0.9);
force1.addParticle(5, 6, -1, -1, -1, 0.2, 0.1, 1.0, 1.0);
force1.addScreenedPair(0, 1, 2.6);
force1.addScreenedPair(1, 2, 2.2);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<DrudeForce>(&force1, "Force", buffer);
DrudeForce* copy = XmlSerializer::deserialize<DrudeForce>(buffer);
// Compare the two forces to see if they are identical.
DrudeForce& force2 = *copy;
ASSERT_EQUAL(force1.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL(force1.getName(), force2.getName());
ASSERT_EQUAL(force1.getNumParticles(), force2.getNumParticles());
for (int i = 0; i < (int) force1.getNumParticles(); i++) {
int a1, a2, a3, a4, a5, b1, b2, b3, b4, b5;
double charge1, charge2;
double polar1, polar2;
double aa12, ba12, aa34, ba34;
force1.getParticleParameters(i, a1, a2, a3, a4, a5, charge1, polar1, aa12, aa34);
force2.getParticleParameters(i, b1, b2, b3, b4, b5, charge2, polar2, ba12, ba34);
ASSERT_EQUAL(a1, b1);
ASSERT_EQUAL(a2, b2);
ASSERT_EQUAL(a3, b3);
ASSERT_EQUAL(a4, b4);
ASSERT_EQUAL(a5, b5);
ASSERT_EQUAL(charge1, charge2);
ASSERT_EQUAL(polar1, polar2);
ASSERT_EQUAL(aa12, ba12);
ASSERT_EQUAL(aa34, ba34);
}
ASSERT_EQUAL(force1.getNumScreenedPairs(), force2.getNumScreenedPairs());
for (int i = 0; i < (int) force1.getNumScreenedPairs(); i++) {
int a1, a2, b1, b2;
double thole1, thole2;
force1.getScreenedPairParameters(i, a1, a2, thole1);
force1.getScreenedPairParameters(i, b1, b2, thole2);
ASSERT_EQUAL(a1, b1);
ASSERT_EQUAL(a2, b2);
ASSERT_EQUAL(thole1, thole2);
}
}
int main() {
try {
registerDrudeSerializationProxies();
testSerialization();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
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