/* -------------------------------------------------------------------------- * * 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/MonteCarloAnisotropicBarostatProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/MonteCarloAnisotropicBarostat.h" #include using namespace OpenMM; using namespace std; MonteCarloAnisotropicBarostatProxy::MonteCarloAnisotropicBarostatProxy() : SerializationProxy("MonteCarloAnisotropicBarostat") { } void MonteCarloAnisotropicBarostatProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const MonteCarloAnisotropicBarostat& force = *reinterpret_cast(object); node.setIntProperty("forceGroup", force.getForceGroup()); node.setStringProperty("name", force.getName()); Vec3 pressure = force.getDefaultPressure(); node.setDoubleProperty("pressurex", pressure[0]); node.setDoubleProperty("pressurey", pressure[1]); node.setDoubleProperty("pressurez", pressure[2]); node.setBoolProperty("scalex", force.getScaleX()); node.setBoolProperty("scaley", force.getScaleY()); node.setBoolProperty("scalez", force.getScaleZ()); node.setDoubleProperty("temperature", force.getDefaultTemperature()); node.setIntProperty("frequency", force.getFrequency()); node.setIntProperty("randomSeed", force.getRandomNumberSeed()); } void* MonteCarloAnisotropicBarostatProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); MonteCarloAnisotropicBarostat* force = NULL; try { Vec3 pressure(node.getDoubleProperty("pressurex"), node.getDoubleProperty("pressurey"), node.getDoubleProperty("pressurez")); force = new MonteCarloAnisotropicBarostat(pressure, node.getDoubleProperty("temperature"), node.getBoolProperty("scalex"), node.getBoolProperty("scaley"), node.getBoolProperty("scalez"), node.getIntProperty("frequency")); force->setForceGroup(node.getIntProperty("forceGroup", 0)); force->setName(node.getStringProperty("name", force->getName())); force->setRandomNumberSeed(node.getIntProperty("randomSeed")); return force; } catch (...) { if (force != NULL) delete force; throw; } }