/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit. * * See https://openmm.org/development. * * * * Portions copyright (c) 2010-2023 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/ATMForce.h" #include "openmm/HarmonicAngleForce.h" #include "openmm/HarmonicBondForce.h" #include "openmm/serialization/XmlSerializer.h" #include #include using namespace OpenMM; using namespace std; void testSerialization() { // Create a Force. ATMForce force("2*x*(u0+u1+y)"); force.setForceGroup(3); force.setName("custom name"); force.addGlobalParameter("x", 1.3); force.addGlobalParameter("y", 2.221); force.addEnergyParameterDerivative("y"); HarmonicBondForce* v1 = new HarmonicBondForce(); v1->addBond(2, 3, 5.2, 1.1); force.addForce(v1); HarmonicAngleForce* v2 = new HarmonicAngleForce(); v2->addAngle(3, 11, 15, 0.4, 0.2); force.addForce(v2); force.addParticle(new ATMForce::FixedDisplacement(Vec3(1, 2, 3))); force.addParticle(new ATMForce::ParticleOffsetDisplacement(0, 1)); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&force, "Force", buffer); ATMForce* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. ATMForce& force2 = *copy; ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup()); ASSERT_EQUAL(force.getName(), force2.getName()); ASSERT_EQUAL(force.getEnergyFunction(), force2.getEnergyFunction()); ASSERT_EQUAL(force.getNumGlobalParameters(), force2.getNumGlobalParameters()); for (int i = 0; i < force.getNumGlobalParameters(); i++) { ASSERT_EQUAL(force.getGlobalParameterName(i), force2.getGlobalParameterName(i)); ASSERT_EQUAL(force.getGlobalParameterDefaultValue(i), force2.getGlobalParameterDefaultValue(i)); } ASSERT_EQUAL(force.getNumEnergyParameterDerivatives(), force2.getNumEnergyParameterDerivatives()); for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++) ASSERT_EQUAL(force.getEnergyParameterDerivativeName(i), force2.getEnergyParameterDerivativeName(i)); ASSERT_EQUAL(force.getNumForces(), force2.getNumForces()); for (int i = 0; i < force.getNumForces(); i++) { stringstream buffer1, buffer2; XmlSerializer::serialize(&force.getForce(i), "Force", buffer1); XmlSerializer::serialize(&force2.getForce(i), "Force", buffer2); ASSERT_EQUAL(buffer1.str(), buffer2.str()); } ASSERT_EQUAL(force.getNumParticles(), force2.getNumParticles()); for (int i = 0; i < force.getNumParticles(); i++) { const ATMForce::CoordinateTransformation& transformation = force.getParticleTransformation(i); const ATMForce::CoordinateTransformation& transformation2 = force2.getParticleTransformation(i); if (dynamic_cast(&transformation) != nullptr) { const ATMForce::FixedDisplacement* fd = dynamic_cast(&transformation); const ATMForce::FixedDisplacement* fd2 = dynamic_cast(&transformation2); const Vec3 d1a = fd->getFixedDisplacement1(); const Vec3 d0a = fd->getFixedDisplacement0(); const Vec3 d1b = fd2->getFixedDisplacement1(); const Vec3 d0b = fd2->getFixedDisplacement0(); ASSERT_EQUAL_VEC(d1a, d1b, 0.0); ASSERT_EQUAL_VEC(d0a, d0b, 0.0); } else if (dynamic_cast(&transformation) != nullptr) { const ATMForce::ParticleOffsetDisplacement* vd = dynamic_cast(&transformation); const ATMForce::ParticleOffsetDisplacement* vd2 = dynamic_cast(&transformation2); int j1a = vd->getDestinationParticle1(); int i1a = vd->getOriginParticle1(); int j0a = vd->getDestinationParticle0(); int i0a = vd->getOriginParticle0(); int j1b = vd2->getDestinationParticle1(); int i1b = vd2->getOriginParticle1(); int j0b = vd2->getDestinationParticle0(); int i0b = vd2->getOriginParticle0(); ASSERT_EQUAL(j1a, j1b); ASSERT_EQUAL(i1a, i1b); ASSERT_EQUAL(j0a, j0b); ASSERT_EQUAL(i0a, i0b); } else { throwException(__FILE__, __LINE__, "Unknown CoordinateTransformation type"); } } } int main() { try { testSerialization(); } catch(const exception& e) { cout << "exception: " << e.what() << endl; return 1; } cout << "Done" << endl; return 0; }