/* -------------------------------------------------------------------------- * * 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/CustomBondForce.h" #include "openmm/serialization/XmlSerializer.h" #include #include using namespace OpenMM; using namespace std; void testSerialization() { // Create a Force. CustomBondForce force("5*sin(x)^2+y*z"); force.setForceGroup(3); force.addGlobalParameter("x", 1.3); force.addGlobalParameter("y", 2.221); force.addPerBondParameter("z"); force.addEnergyParameterDerivative("y"); vector params(1); params[0] = 1.0; force.addBond(1, 2, params); params[0] = -3.3; force.addBond(4, 0, params); params[0] = 2.1; force.addBond(3, 7, params); force.setUsesPeriodicBoundaryConditions(true); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&force, "Force", buffer); CustomBondForce* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. CustomBondForce& force2 = *copy; ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup()); ASSERT_EQUAL(force.getEnergyFunction(), force2.getEnergyFunction()); ASSERT_EQUAL(force.getNumPerBondParameters(), force2.getNumPerBondParameters()); for (int i = 0; i < force.getNumPerBondParameters(); i++) ASSERT_EQUAL(force.getPerBondParameterName(i), force2.getPerBondParameterName(i)); 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.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions()); ASSERT_EQUAL(force.getNumBonds(), force2.getNumBonds()); for (int i = 0; i < force.getNumBonds(); i++) { int a1, a2, b1, b2; vector params1, params2; force.getBondParameters(i, a1, b1, params1); force2.getBondParameters(i, a2, b2, params2); ASSERT_EQUAL(a1, a2); ASSERT_EQUAL(b2, b2); ASSERT_EQUAL(params1.size(), params2.size()); for (int j = 0; j < (int) params1.size(); j++) ASSERT_EQUAL(params1[j], params2[j]); } } int main() { try { testSerialization(); } catch(const exception& e) { cout << "exception: " << e.what() << endl; return 1; } cout << "Done" << endl; return 0; }