/* -------------------------------------------------------------------------- * * 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 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", 1); const AmoebaWcaDispersionForce& force = *reinterpret_cast(object); 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").setIntProperty( "size", force.getNumParticles() ); for (unsigned int ii = 0; ii < static_cast(force.getNumParticles()); ii++) { double radius, epsilon; force.getParticleParameters( ii, radius, epsilon ); particles.createChildNode("Particle").setIntProperty("index", ii).setDoubleProperty("radius", radius).setDoubleProperty("epsilon", epsilon); } } void* AmoebaWcaDispersionForceProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); AmoebaWcaDispersionForce* force = new AmoebaWcaDispersionForce(); try { 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; }