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
113 lines
5.3 KiB
C++
113 lines
5.3 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) 2010-2016 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/GayBerneForce.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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GayBerneForce force;
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force.setForceGroup(3);
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force.setName("custom name");
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force.setNonbondedMethod(GayBerneForce::CutoffPeriodic);
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force.setSwitchingDistance(1.5);
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force.setUseSwitchingFunction(true);
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force.setCutoffDistance(2.0);
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force.addParticle(0.1, 0.01, -1, -1, 0.5, 0.5, 0.5, 1.0, 1.0, 1.0);
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force.addParticle(0.2, 0.02, -1, -1, 0.7, 0.7, 0.7, 1.2, 1.2, 1.2);
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force.addParticle(0.3, 0.03, 1, 0, 0.8, 0.9, 1.0, 0.5, 0.6, 0.7);
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force.addException(0, 1, 0.5, 0.1);
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force.addException(1, 2, 0.4, 0.2);
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// Serialize and then deserialize it.
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stringstream buffer;
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XmlSerializer::serialize<GayBerneForce>(&force, "Force", buffer);
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GayBerneForce* copy = XmlSerializer::deserialize<GayBerneForce>(buffer);
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// Compare the two forces to see if they are identical.
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GayBerneForce& 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.getSwitchingDistance(), force2.getSwitchingDistance());
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ASSERT_EQUAL(force.getUseSwitchingFunction(), force2.getUseSwitchingFunction());
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ASSERT_EQUAL(force.getCutoffDistance(), force2.getCutoffDistance());
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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 sigma1, epsilon1, sx1, sy1, sz1, ex1, ey1, ez1;
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double sigma2, epsilon2, sx2, sy2, sz2, ex2, ey2, ez2;
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int xparticle1, yparticle1, xparticle2, yparticle2;
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force.getParticleParameters(i, sigma1, epsilon1, xparticle1, yparticle1, sx1, sy1, sz1, ex1, ey1, ez1);
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force2.getParticleParameters(i, sigma2, epsilon2, xparticle2, yparticle2, sx2, sy2, sz2, ex2, ey2, ez2);
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ASSERT_EQUAL(sigma1, sigma2);
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ASSERT_EQUAL(epsilon1, epsilon2);
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ASSERT_EQUAL(xparticle1, xparticle1);
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ASSERT_EQUAL(xparticle2, xparticle2);
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ASSERT_EQUAL(sx1, sx2);
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ASSERT_EQUAL(sy1, sy2);
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ASSERT_EQUAL(sz1, sz2);
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ASSERT_EQUAL(ex1, ex2);
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ASSERT_EQUAL(ey1, ey2);
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ASSERT_EQUAL(ez1, ez2);
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}
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ASSERT_EQUAL(force.getNumExceptions(), force2.getNumExceptions());
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for (int i = 0; i < force.getNumExceptions(); i++) {
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int a1, a2, b1, b2;
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double sigma1, epsilon1;
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double sigma2, epsilon2;
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force.getExceptionParameters(i, a1, b1, sigma1, epsilon1);
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force2.getExceptionParameters(i, a2, b2, sigma2, epsilon2);
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ASSERT_EQUAL(a1, a2);
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ASSERT_EQUAL(b1, b2);
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ASSERT_EQUAL(sigma1, sigma2);
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ASSERT_EQUAL(epsilon1, epsilon2);
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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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