/* -------------------------------------------------------------------------- * * 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) 2018 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/RMSDForceProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/RMSDForce.h" #include using namespace OpenMM; using namespace std; RMSDForceProxy::RMSDForceProxy() : SerializationProxy("RMSDForce") { } void RMSDForceProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 0); const RMSDForce& force = *reinterpret_cast(object); node.setIntProperty("forceGroup", force.getForceGroup()); SerializationNode& positionsNode = node.createChildNode("ReferencePositions"); for (const Vec3& pos : force.getReferencePositions()) positionsNode.createChildNode("Position").setDoubleProperty("x", pos[0]).setDoubleProperty("y", pos[1]).setDoubleProperty("z", pos[2]); SerializationNode& particlesNode = node.createChildNode("Particles"); for (int i : force.getParticles()) particlesNode.createChildNode("Particle").setIntProperty("index", i); } void* RMSDForceProxy::deserialize(const SerializationNode& node) const { int version = node.getIntProperty("version"); if (version != 0) throw OpenMMException("Unsupported version number"); RMSDForce* force = NULL; try { vector positions; for (auto& pos : node.getChildNode("ReferencePositions").getChildren()) positions.push_back(Vec3(pos.getDoubleProperty("x"), pos.getDoubleProperty("y"), pos.getDoubleProperty("z"))); vector particles; for (auto& particle : node.getChildNode("Particles").getChildren()) particles.push_back(particle.getIntProperty("index")); force = new RMSDForce(positions, particles); force->setForceGroup(node.getIntProperty("forceGroup", 0)); return force; } catch (...) { if (force != NULL) delete force; throw; } }