/* -------------------------------------------------------------------------- * * 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/serialization/RBTorsionForceProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/RBTorsionForce.h" #include using namespace OpenMM; using namespace std; RBTorsionForceProxy::RBTorsionForceProxy() : SerializationProxy("RBTorsionForce") { } void RBTorsionForceProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 2); const RBTorsionForce& force = *reinterpret_cast(object); node.setIntProperty("forceGroup", force.getForceGroup()); node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions()); SerializationNode& torsions = node.createChildNode("Torsions"); for (int i = 0; i < force.getNumTorsions(); i++) { int particle1, particle2, particle3, particle4; double c0, c1, c2, c3, c4, c5; force.getTorsionParameters(i, particle1, particle2, particle3, particle4, c0, c1, c2, c3, c4, c5); torsions.createChildNode("Torsion").setIntProperty("p1", particle1).setIntProperty("p2", particle2).setIntProperty("p3", particle3).setIntProperty("p4", particle4).setDoubleProperty("c0", c0).setDoubleProperty("c1", c1).setDoubleProperty("c2", c2).setDoubleProperty("c3", c3).setDoubleProperty("c4", c4).setDoubleProperty("c5", c5); } } void* RBTorsionForceProxy::deserialize(const SerializationNode& node) const { int version = node.getIntProperty("version"); if (version < 1 || version > 2) throw OpenMMException("Unsupported version number"); RBTorsionForce* force = new RBTorsionForce(); try { force->setForceGroup(node.getIntProperty("forceGroup", 0)); if (version > 1) force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic")); const SerializationNode& torsions = node.getChildNode("Torsions"); for (auto& torsion : torsions.getChildren()) force->addTorsion(torsion.getIntProperty("p1"), torsion.getIntProperty("p2"), torsion.getIntProperty("p3"), torsion.getIntProperty("p4"), torsion.getDoubleProperty("c0"), torsion.getDoubleProperty("c1"), torsion.getDoubleProperty("c2"), torsion.getDoubleProperty("c3"), torsion.getDoubleProperty("c4"), torsion.getDoubleProperty("c5")); } catch (...) { delete force; throw; } return force; }