/* -------------------------------------------------------------------------- * * OpenMMAmoeba * * -------------------------------------------------------------------------- * * 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/Platform.h" #include "openmm/internal/AssertionUtilities.h" #include "openmm/AmoebaStretchBendForce.h" #include "openmm/serialization/XmlSerializer.h" #include #include using namespace OpenMM; using namespace std; extern "C" void registerAmoebaSerializationProxies(); void testSerialization() { // Create a Force. AmoebaStretchBendForce force1; force1.setForceGroup(3); force1.addStretchBend(0, 1, 3, 1.0, 1.2, 150.1, 83.2, 100.); force1.addStretchBend(2, 4, 4, 1.1, 2.2, 180.1, 89.2, 100.); force1.addStretchBend(5, 0, 1, 3.1, 8.2, 140.1, 98.2, 100.); force1.setUsesPeriodicBoundaryConditions(true); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&force1, "Force", buffer); AmoebaStretchBendForce* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. AmoebaStretchBendForce& force2 = *copy; ASSERT_EQUAL(force1.getForceGroup(), force2.getForceGroup()); ASSERT_EQUAL(force1.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions()); ASSERT_EQUAL(force1.getNumStretchBends(), force2.getNumStretchBends()); for (unsigned int ii = 0; ii < static_cast(force1.getNumStretchBends()); ii++) { int p11, p12, p13; int p21, p22, p23; double dAB1, dAB2; double dCB1, dCB2; double angle1, angle2; double k11, k12, k21, k22; force1.getStretchBendParameters(ii, p11, p12, p13, dAB1, dCB1, angle1, k11, k12); force2.getStretchBendParameters(ii, p21, p22, p23, dAB2, dCB2, angle2, k21, k22); ASSERT_EQUAL(p11, p21); ASSERT_EQUAL(p12, p22); ASSERT_EQUAL(p13, p23); ASSERT_EQUAL(dAB1, dAB2); ASSERT_EQUAL(dCB1, dCB2); ASSERT_EQUAL(angle1, angle2); ASSERT_EQUAL(k11, k21); ASSERT_EQUAL(k12, k22); } } int main() { try { registerAmoebaSerializationProxies(); testSerialization(); } catch(const exception& e) { cout << "exception: " << e.what() << endl; return 1; } cout << "Done" << endl; return 0; }