mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
93 lines
4.3 KiB
C++
93 lines
4.3 KiB
C++
/* -------------------------------------------------------------------------- *
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* OpenMM *
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* -------------------------------------------------------------------------- *
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* This is part of the OpenMM molecular simulation toolkit. *
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* See https://openmm.org/development. *
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* *
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* Portions copyright (c) 2010-2014 Stanford University and the Authors. *
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* Authors: Peter Eastman *
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* Contributors: *
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* *
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* Permission is hereby granted, free of charge, to any person obtaining a *
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* copy of this software and associated documentation files (the "Software"), *
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* to deal in the Software without restriction, including without limitation *
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* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
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* and/or sell copies of the Software, and to permit persons to whom the *
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* Software is furnished to do so, subject to the following conditions: *
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* *
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* The above copyright notice and this permission notice shall be included in *
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* all copies or substantial portions of the Software. *
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* *
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
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* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
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* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
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* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
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* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
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* USE OR OTHER DEALINGS IN THE SOFTWARE. *
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* -------------------------------------------------------------------------- */
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#include "openmm/internal/AssertionUtilities.h"
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#include "openmm/GBSAOBCForce.h"
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#include "openmm/serialization/XmlSerializer.h"
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#include <iostream>
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#include <sstream>
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using namespace OpenMM;
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using namespace std;
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void testSerialization() {
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// Create a Force.
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GBSAOBCForce force;
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force.setForceGroup(3);
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force.setName("custom name");
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force.setNonbondedMethod(GBSAOBCForce::CutoffPeriodic);
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force.setCutoffDistance(2.0);
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force.setSoluteDielectric(5.1);
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force.setSolventDielectric(50.0);
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force.setSurfaceAreaEnergy(1.7);
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force.addParticle(1, 0.1, 0.01);
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force.addParticle(0.5, 0.2, 0.02);
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force.addParticle(-0.5, 0.3, 0.03);
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// Serialize and then deserialize it.
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stringstream buffer;
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XmlSerializer::serialize<GBSAOBCForce>(&force, "Force", buffer);
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GBSAOBCForce* copy = XmlSerializer::deserialize<GBSAOBCForce>(buffer);
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// Compare the two forces to see if they are identical.
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GBSAOBCForce& force2 = *copy;
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ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
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ASSERT_EQUAL(force.getName(), force2.getName());
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ASSERT_EQUAL(force.getNonbondedMethod(), force2.getNonbondedMethod());
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ASSERT_EQUAL(force.getCutoffDistance(), force2.getCutoffDistance());
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ASSERT_EQUAL(force.getSoluteDielectric(), force2.getSoluteDielectric());
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ASSERT_EQUAL(force.getSolventDielectric(), force2.getSolventDielectric());
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ASSERT_EQUAL(force.getSurfaceAreaEnergy(), force2.getSurfaceAreaEnergy());
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ASSERT_EQUAL(force.getNumParticles(), force2.getNumParticles());
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for (int i = 0; i < force.getNumParticles(); i++) {
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double charge1, radius1, scale1;
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double charge2, radius2, scale2;
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force.getParticleParameters(i, charge1, radius1, scale1);
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force2.getParticleParameters(i, charge2, radius2, scale2);
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ASSERT_EQUAL(charge1, charge2);
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ASSERT_EQUAL(radius1, radius2);
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ASSERT_EQUAL(scale1, scale2);
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}
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}
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int main() {
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try {
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testSerialization();
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}
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catch(const exception& e) {
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cout << "exception: " << e.what() << endl;
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return 1;
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}
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cout << "Done" << endl;
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return 0;
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}
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