/* -------------------------------------------------------------------------- * * 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/GayBerneForceProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/GayBerneForce.h" #include using namespace OpenMM; using namespace std; GayBerneForceProxy::GayBerneForceProxy() : SerializationProxy("GayBerneForce") { } void GayBerneForceProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const GayBerneForce& force = *reinterpret_cast(object); node.setIntProperty("forceGroup", force.getForceGroup()); node.setStringProperty("name", force.getName()); node.setIntProperty("method", (int) force.getNonbondedMethod()); node.setDoubleProperty("cutoff", force.getCutoffDistance()); node.setBoolProperty("useSwitchingFunction", force.getUseSwitchingFunction()); node.setDoubleProperty("switchingDistance", force.getSwitchingDistance()); SerializationNode& particles = node.createChildNode("Particles"); for (int i = 0; i < force.getNumParticles(); i++) { double sigma, epsilon, sx, sy, sz, ex, ey, ez; int xparticle, yparticle; force.getParticleParameters(i, sigma, epsilon, xparticle, yparticle, sx, sy, sz, ex, ey, ez); particles.createChildNode("Particle").setDoubleProperty("sig", sigma).setDoubleProperty("eps", epsilon).setDoubleProperty("sx", sx) .setDoubleProperty("sy", sy).setDoubleProperty("sz", sz).setDoubleProperty("ex", ex).setDoubleProperty("ey", ey).setDoubleProperty("ez", ez) .setIntProperty("xparticle", xparticle).setIntProperty("yparticle", yparticle); } SerializationNode& exceptions = node.createChildNode("Exceptions"); for (int i = 0; i < force.getNumExceptions(); i++) { int particle1, particle2; double sigma, epsilon; force.getExceptionParameters(i, particle1, particle2, sigma, epsilon); exceptions.createChildNode("Exception").setIntProperty("p1", particle1).setIntProperty("p2", particle2).setDoubleProperty("sig", sigma).setDoubleProperty("eps", epsilon); } } void* GayBerneForceProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); GayBerneForce* force = new GayBerneForce(); try { force->setForceGroup(node.getIntProperty("forceGroup", 0)); force->setName(node.getStringProperty("name", force->getName())); force->setNonbondedMethod((GayBerneForce::NonbondedMethod) node.getIntProperty("method")); force->setCutoffDistance(node.getDoubleProperty("cutoff")); force->setUseSwitchingFunction(node.getBoolProperty("useSwitchingFunction", false)); force->setSwitchingDistance(node.getDoubleProperty("switchingDistance", -1.0)); const SerializationNode& particles = node.getChildNode("Particles"); for (auto& particle : particles.getChildren()) force->addParticle(particle.getDoubleProperty("sig"), particle.getDoubleProperty("eps"), particle.getIntProperty("xparticle"), particle.getIntProperty("yparticle"), particle.getDoubleProperty("sx"), particle.getDoubleProperty("sy"), particle.getDoubleProperty("sz"), particle.getDoubleProperty("ex"), particle.getDoubleProperty("ey"), particle.getDoubleProperty("ez")); const SerializationNode& exceptions = node.getChildNode("Exceptions"); for (auto& exception : exceptions.getChildren()) force->addException(exception.getIntProperty("p1"), exception.getIntProperty("p2"), exception.getDoubleProperty("sig"), exception.getDoubleProperty("eps")); } catch (...) { delete force; throw; } return force; }