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
82 lines
4.1 KiB
C++
82 lines
4.1 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) 2025 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/QTBIntegrator.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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#include <stdlib.h>
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#include <fstream>
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using namespace OpenMM;
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using namespace std;
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void testSerialization() {
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QTBIntegrator integ(310.0, 10.0, 0.002);
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integ.setSegmentLength(0.5);
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integ.setCutoffFrequency(600.0);
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integ.setDefaultAdaptationRate(0.02);
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integ.setRandomNumberSeed(10);
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integ.setIntegrationForceGroups(3);
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for (int i = 0; i < 5; i++)
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integ.setParticleType(i, i%3);
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for (int i = 0; i < 3; i++)
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integ.setTypeAdaptationRate(i, 0.1*i);
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stringstream ss;
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XmlSerializer::serialize<Integrator>(&integ, "QTBIntegrator", ss);
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QTBIntegrator *copy = dynamic_cast<QTBIntegrator*>(XmlSerializer::deserialize<Integrator>(ss));
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QTBIntegrator& integ2 = *copy;
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ASSERT_EQUAL(integ.getConstraintTolerance(), integ2.getConstraintTolerance());
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ASSERT_EQUAL(integ.getStepSize(), integ2.getStepSize());
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ASSERT_EQUAL(integ.getTemperature(), integ2.getTemperature());
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ASSERT_EQUAL(integ.getFriction(), integ2.getFriction());
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ASSERT_EQUAL(integ.getSegmentLength(), integ2.getSegmentLength());
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ASSERT_EQUAL(integ.getCutoffFrequency(), integ2.getCutoffFrequency());
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ASSERT_EQUAL(integ.getDefaultAdaptationRate(), integ2.getDefaultAdaptationRate());
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ASSERT_EQUAL(integ.getRandomNumberSeed(), integ2.getRandomNumberSeed());
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ASSERT_EQUAL(integ.getIntegrationForceGroups(), integ2.getIntegrationForceGroups());
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ASSERT_EQUAL_CONTAINERS(integ.getParticleTypes(), integ2.getParticleTypes());
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ASSERT_EQUAL_CONTAINERS(integ.getTypeAdaptationRates(), integ2.getTypeAdaptationRates());
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delete copy;
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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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