/* -------------------------------------------------------------------------- * * 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) 2010-2019 Stanford University and the Authors. * * Authors: Peter Eastman, Yutong Zhao * * 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/VariableVerletIntegratorProxy.h" #include using namespace std; using namespace OpenMM; VariableVerletIntegratorProxy::VariableVerletIntegratorProxy() : SerializationProxy("VariableVerletIntegrator") { } void VariableVerletIntegratorProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 2); const VariableVerletIntegrator& integrator = *reinterpret_cast(object); node.setDoubleProperty("errorTol", integrator.getErrorTolerance()); node.setDoubleProperty("maxStepSize", integrator.getMaximumStepSize()); node.setDoubleProperty("stepSize", integrator.getStepSize()); node.setDoubleProperty("constraintTolerance", integrator.getConstraintTolerance()); } void* VariableVerletIntegratorProxy::deserialize(const SerializationNode& node) const { int version = node.getIntProperty("version"); if (version < 1 || version > 2) throw OpenMMException("Unsupported version number"); VariableVerletIntegrator *integrator = new VariableVerletIntegrator(node.getDoubleProperty("errorTol")); integrator->setStepSize(node.getDoubleProperty("stepSize")); integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance")); if (version > 1) integrator->setMaximumStepSize(node.getDoubleProperty("maxStepSize")); return integrator; }