/* -------------------------------------------------------------------------- * * 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/CMAPTorsionForce.h" #include "openmm/serialization/XmlSerializer.h" #include #include using namespace OpenMM; using namespace std; void testSerialization() { // Create a Force. CMAPTorsionForce force; force.setForceGroup(3); vector map1(9); for (int i = 0; i < 9; i++) map1[i] = 0.1*i; force.addMap(3, map1); vector map2(16); for (int i = 0; i < 16; i++) map2[i] = 0.2*i; force.addMap(4, map2); force.addTorsion(0, 0, 1, 2, 3, 2, 3, 4, 5); force.addTorsion(0, 0, 2, 3, 4, 5, 6, 7, 8); force.addTorsion(1, 2, 3, 4, 7, 1, 2, 3, 4); force.addTorsion(1, 5, 1, 2, 3, 2, 3, 4, 8); force.setUsesPeriodicBoundaryConditions(true); // Serialize and then deserialize it. stringstream buffer; XmlSerializer::serialize(&force, "Force", buffer); CMAPTorsionForce* copy = XmlSerializer::deserialize(buffer); // Compare the two forces to see if they are identical. CMAPTorsionForce& force2 = *copy; ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup()); ASSERT_EQUAL(force.usesPeriodicBoundaryConditions(), force2.usesPeriodicBoundaryConditions()); ASSERT_EQUAL(force.getNumMaps(), force2.getNumMaps()); for (int i = 0; i < force.getNumMaps(); i++) { int size1, size2; vector energy1, energy2; force.getMapParameters(i, size1, energy1); force2.getMapParameters(i, size2, energy2); ASSERT_EQUAL(size1, size2); ASSERT_EQUAL(energy1.size(), energy2.size()); for (int j = 0; j < (int) energy1.size(); j++) ASSERT_EQUAL(energy1[j], energy2[j]); } ASSERT_EQUAL(force.getNumTorsions(), force2.getNumTorsions()); for (int i = 0; i < force.getNumTorsions(); i++) { int map1, map2; int a11, a21, a31, a41, a12, a22, a32, a42; int b11, b21, b31, b41, b12, b22, b32, b42; force.getTorsionParameters(i, map1, a11, a21, a31, a41, b11, b21, b31, b41); force2.getTorsionParameters(i, map2, a12, a22, a32, a42, b12, b22, b32, b42); ASSERT_EQUAL(map1, map2); ASSERT_EQUAL(a11, a12); ASSERT_EQUAL(a21, a22); ASSERT_EQUAL(a31, a32); ASSERT_EQUAL(a41, a42); ASSERT_EQUAL(b11, b12); ASSERT_EQUAL(b21, b22); ASSERT_EQUAL(b31, b32); ASSERT_EQUAL(b41, b42); } } int main() { try { testSerialization(); } catch(const exception& e) { cout << "exception: " << e.what() << endl; return 1; } cout << "Done" << endl; return 0; }