/* -------------------------------------------------------------------------- * * 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/serialization/AmoebaWcaDispersionForceProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/AmoebaWcaDispersionForce.h" #include using namespace OpenMM; using namespace std; AmoebaWcaDispersionForceProxy::AmoebaWcaDispersionForceProxy() : SerializationProxy("AmoebaWcaDispersionForce") { } void AmoebaWcaDispersionForceProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 2); const AmoebaWcaDispersionForce& force = *reinterpret_cast(object); node.setIntProperty("forceGroup", force.getForceGroup()); node.setStringProperty("name", force.getName()); node.setDoubleProperty("Epso", force.getEpso()); node.setDoubleProperty("Epsh", force.getEpsh()); node.setDoubleProperty("Rmino", force.getRmino()); node.setDoubleProperty("Rminh", force.getRminh()); node.setDoubleProperty("Awater", force.getAwater()); node.setDoubleProperty("Shctd", force.getShctd()); node.setDoubleProperty("Dispoff", force.getDispoff()); node.setDoubleProperty("Slevy", force.getSlevy()); SerializationNode& particles = node.createChildNode("WcaDispersionParticles"); for (unsigned int ii = 0; ii < static_cast(force.getNumParticles()); ii++) { double radius, epsilon; force.getParticleParameters(ii, radius, epsilon); particles.createChildNode("Particle").setDoubleProperty("radius", radius).setDoubleProperty("epsilon", epsilon); } } void* AmoebaWcaDispersionForceProxy::deserialize(const SerializationNode& node) const { int version = node.getIntProperty("version"); if (version < 1 || version > 2) throw OpenMMException("Unsupported version number"); AmoebaWcaDispersionForce* force = new AmoebaWcaDispersionForce(); try { force->setForceGroup(node.getIntProperty("forceGroup", 0)); force->setName(node.getStringProperty("name", force->getName())); force->setEpso( node.getDoubleProperty("Epso")); force->setEpsh( node.getDoubleProperty("Epsh")); force->setRmino( node.getDoubleProperty("Rmino")); force->setRminh( node.getDoubleProperty("Rminh")); force->setAwater( node.getDoubleProperty("Awater")); force->setShctd( node.getDoubleProperty("Shctd")); force->setDispoff(node.getDoubleProperty("Dispoff")); force->setSlevy( node.getDoubleProperty("Slevy")); const SerializationNode& particles = node.getChildNode("WcaDispersionParticles"); for (unsigned int ii = 0; ii < particles.getChildren().size(); ii++) { const SerializationNode& particle = particles.getChildren()[ii]; force->addParticle(particle.getDoubleProperty("radius"), particle.getDoubleProperty("epsilon")); } } catch (...) { delete force; throw; } return force; }