/* -------------------------------------------------------------------------- * * 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) 2010-2023 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/ATMForceProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/ATMForce.h" #include using namespace OpenMM; using namespace std; ATMForceProxy::ATMForceProxy() : SerializationProxy("ATMForce") { } void ATMForceProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 0); const ATMForce& force = *reinterpret_cast (object); node.setIntProperty("forceGroup", force.getForceGroup()); node.setStringProperty("name", force.getName()); node.setStringProperty("energy", force.getEnergyFunction()); SerializationNode& globalParams = node.createChildNode("GlobalParameters"); for (int i = 0; i < force.getNumGlobalParameters(); i++) { globalParams.createChildNode("Parameter").setStringProperty("name", force.getGlobalParameterName(i)).setDoubleProperty("default", force.getGlobalParameterDefaultValue(i)); } SerializationNode& energyDerivs = node.createChildNode("EnergyParameterDerivatives"); for (int i = 0; i < force.getNumEnergyParameterDerivatives(); i++) { energyDerivs.createChildNode("Parameter").setStringProperty("name", force.getEnergyParameterDerivativeName(i)); } SerializationNode& forces = node.createChildNode("Forces"); for (int i = 0; i < force.getNumForces(); i++) { SerializationNode& f = forces.createChildNode("Force"); f.createChildNode("Force", &force.getForce(i)); } } void* ATMForceProxy::deserialize(const SerializationNode& node) const { int version = node.getIntProperty("version"); if (version != 0) throw OpenMMException("Unsupported version number"); ATMForce* force = NULL; try { ATMForce* force = new ATMForce(node.getStringProperty("energy")); force->setForceGroup(node.getIntProperty("forceGroup", 0)); force->setName(node.getStringProperty("name", force->getName())); const SerializationNode& globalParams = node.getChildNode("GlobalParameters"); for (auto& parameter : globalParams.getChildren()) force->addGlobalParameter(parameter.getStringProperty("name"), parameter.getDoubleProperty("default")); const SerializationNode& energyDerivs = node.getChildNode("EnergyParameterDerivatives"); for (auto& parameter : energyDerivs.getChildren()) force->addEnergyParameterDerivative(parameter.getStringProperty("name")); const SerializationNode& forces = node.getChildNode("Forces"); for (auto& f : forces.getChildren()) force->addForce(f.getChildren()[0].decodeObject()); return force; } catch (...) { if (force != NULL) delete force; throw; } }