/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit. * * See https://openmm.org/development. * * * * Portions copyright (c) 2025 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/internal/AssertionUtilities.h" #include "openmm/DPDIntegrator.h" #include "openmm/serialization/XmlSerializer.h" #include #include using namespace OpenMM; using namespace std; void testSerializeDPDIntegrator() { // Create an integrator. DPDIntegrator integrator(120.0, 1.1, 1.2, 0.05); integrator.setRandomNumberSeed(4); integrator.setIntegrationForceGroups(3); integrator.setParticleType(1, 3); integrator.setParticleType(3, 8); integrator.addTypePair(0, 3, 1.5, 2.1); integrator.addTypePair(3, 8, 0.5, 0.9); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&integrator, "Integrator", buffer); DPDIntegrator* copy = XmlSerializer::deserialize(buffer); // Compare the two integrators to see if they are identical. DPDIntegrator& integrator2 = *copy; ASSERT_EQUAL(integrator.getTemperature(), integrator2.getTemperature()); ASSERT_EQUAL(integrator.getDefaultFriction(), integrator2.getDefaultFriction()); ASSERT_EQUAL(integrator.getDefaultCutoff(), integrator2.getDefaultCutoff()); ASSERT_EQUAL(integrator.getStepSize(), integrator2.getStepSize()); ASSERT_EQUAL(integrator.getRandomNumberSeed(), integrator2.getRandomNumberSeed()); ASSERT_EQUAL(integrator.getIntegrationForceGroups(), integrator2.getIntegrationForceGroups()); for (int i = 0; i < 10; i++) ASSERT_EQUAL(integrator.getParticleType(i), integrator2.getParticleType(i)); ASSERT_EQUAL_CONTAINERS(integrator.getParticleTypes(), integrator2.getParticleTypes()); ASSERT_EQUAL(integrator.getNumTypePairs(), integrator2.getNumTypePairs()); for (int i = 0; i < integrator.getNumTypePairs(); i++) { int a1, a2, b1, b2; double f1, f2, c1, c2; integrator.getTypePairParameters(i, a1, b1, f1, c1); integrator.getTypePairParameters(i, a2, b2, f2, c2); ASSERT_EQUAL(a1, a2); ASSERT_EQUAL(b1, b2); ASSERT_EQUAL(f1, f2); ASSERT_EQUAL(c1, c2); } } int main() { try { testSerializeDPDIntegrator(); } catch(const exception& e) { cout << "exception: " << e.what() << endl; return 1; } cout << "Done" << endl; return 0; }