mirror of
https://github.com/openmm/openmm
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05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
92 lines
4.4 KiB
C++
92 lines
4.4 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/DPDIntegrator.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 testSerializeDPDIntegrator() {
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// Create an integrator.
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DPDIntegrator integrator(120.0, 1.1, 1.2, 0.05);
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integrator.setRandomNumberSeed(4);
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integrator.setIntegrationForceGroups(3);
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integrator.setParticleType(1, 3);
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integrator.setParticleType(3, 8);
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integrator.addTypePair(0, 3, 1.5, 2.1);
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integrator.addTypePair(3, 8, 0.5, 0.9);
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// Serialize and then deserialize it.
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stringstream buffer;
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XmlSerializer::serialize<DPDIntegrator>(&integrator, "Integrator", buffer);
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DPDIntegrator* copy = XmlSerializer::deserialize<DPDIntegrator>(buffer);
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// Compare the two integrators to see if they are identical.
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DPDIntegrator& integrator2 = *copy;
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ASSERT_EQUAL(integrator.getTemperature(), integrator2.getTemperature());
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ASSERT_EQUAL(integrator.getDefaultFriction(), integrator2.getDefaultFriction());
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ASSERT_EQUAL(integrator.getDefaultCutoff(), integrator2.getDefaultCutoff());
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ASSERT_EQUAL(integrator.getStepSize(), integrator2.getStepSize());
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ASSERT_EQUAL(integrator.getRandomNumberSeed(), integrator2.getRandomNumberSeed());
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ASSERT_EQUAL(integrator.getIntegrationForceGroups(), integrator2.getIntegrationForceGroups());
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for (int i = 0; i < 10; i++)
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ASSERT_EQUAL(integrator.getParticleType(i), integrator2.getParticleType(i));
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ASSERT_EQUAL_CONTAINERS(integrator.getParticleTypes(), integrator2.getParticleTypes());
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ASSERT_EQUAL(integrator.getNumTypePairs(), integrator2.getNumTypePairs());
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for (int i = 0; i < integrator.getNumTypePairs(); i++) {
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int a1, a2, b1, b2;
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double f1, f2, c1, c2;
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integrator.getTypePairParameters(i, a1, b1, f1, c1);
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integrator.getTypePairParameters(i, a2, b2, f2, c2);
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ASSERT_EQUAL(a1, a2);
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ASSERT_EQUAL(b1, b2);
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ASSERT_EQUAL(f1, f2);
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ASSERT_EQUAL(c1, c2);
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}
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}
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int main() {
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try {
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testSerializeDPDIntegrator();
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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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