/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2010-2016 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/GayBerneForce.h" #include "openmm/serialization/XmlSerializer.h" #include #include using namespace OpenMM; using namespace std; void testSerialization() { // Create a Force. GayBerneForce force; force.setForceGroup(3); force.setNonbondedMethod(GayBerneForce::CutoffPeriodic); force.setSwitchingDistance(1.5); force.setUseSwitchingFunction(true); force.setCutoffDistance(2.0); force.addParticle(0.1, 0.01, -1, -1, 0.5, 0.5, 0.5, 1.0, 1.0, 1.0); force.addParticle(0.2, 0.02, -1, -1, 0.7, 0.7, 0.7, 1.2, 1.2, 1.2); force.addParticle(0.3, 0.03, 1, 0, 0.8, 0.9, 1.0, 0.5, 0.6, 0.7); force.addException(0, 1, 0.5, 0.1); force.addException(1, 2, 0.4, 0.2); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&force, "Force", buffer); GayBerneForce* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. GayBerneForce& force2 = *copy; ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup()); ASSERT_EQUAL(force.getNonbondedMethod(), force2.getNonbondedMethod()); ASSERT_EQUAL(force.getSwitchingDistance(), force2.getSwitchingDistance()); ASSERT_EQUAL(force.getUseSwitchingFunction(), force2.getUseSwitchingFunction()); ASSERT_EQUAL(force.getCutoffDistance(), force2.getCutoffDistance()); ASSERT_EQUAL(force.getNumParticles(), force2.getNumParticles()); for (int i = 0; i < force.getNumParticles(); i++) { double sigma1, epsilon1, sx1, sy1, sz1, ex1, ey1, ez1; double sigma2, epsilon2, sx2, sy2, sz2, ex2, ey2, ez2; int xparticle1, yparticle1, xparticle2, yparticle2; force.getParticleParameters(i, sigma1, epsilon1, xparticle1, yparticle1, sx1, sy1, sz1, ex1, ey1, ez1); force2.getParticleParameters(i, sigma2, epsilon2, xparticle2, yparticle2, sx2, sy2, sz2, ex2, ey2, ez2); ASSERT_EQUAL(sigma1, sigma2); ASSERT_EQUAL(epsilon1, epsilon2); ASSERT_EQUAL(xparticle1, xparticle1); ASSERT_EQUAL(xparticle2, xparticle2); ASSERT_EQUAL(sx1, sx2); ASSERT_EQUAL(sy1, sy2); ASSERT_EQUAL(sz1, sz2); ASSERT_EQUAL(ex1, ex2); ASSERT_EQUAL(ey1, ey2); ASSERT_EQUAL(ez1, ez2); } ASSERT_EQUAL(force.getNumExceptions(), force2.getNumExceptions()); for (int i = 0; i < force.getNumExceptions(); i++) { int a1, a2, b1, b2; double sigma1, epsilon1; double sigma2, epsilon2; force.getExceptionParameters(i, a1, b1, sigma1, epsilon1); force2.getExceptionParameters(i, a2, b2, sigma2, epsilon2); ASSERT_EQUAL(a1, a2); ASSERT_EQUAL(b1, b2); ASSERT_EQUAL(sigma1, sigma2); ASSERT_EQUAL(epsilon1, epsilon2); } } int main() { try { testSerialization(); } catch(const exception& e) { cout << "exception: " << e.what() << endl; return 1; } cout << "Done" << endl; return 0; }