/* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit. * * See https://openmm.org/development. * * * * Portions copyright (c) 2025 Stanford University and the Authors. * * Authors: Peter Eastman, Evan Pretti * * 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/LCPOForceProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/LCPOForce.h" #include using namespace OpenMM; using namespace std; LCPOForceProxy::LCPOForceProxy() : SerializationProxy("LCPOForce") { } void LCPOForceProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const LCPOForce& force = *reinterpret_cast(object); node.setIntProperty("forceGroup", force.getForceGroup()); node.setStringProperty("name", force.getName()); node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions()); node.setDoubleProperty("surfaceTension", force.getSurfaceTension()); SerializationNode& particles = node.createChildNode("Particles"); for (int i = 0; i < force.getNumParticles(); i++) { double radius, p1, p2, p3, p4; force.getParticleParameters(i, radius, p1, p2, p3, p4); particles.createChildNode("Particle").setDoubleProperty("r", radius).setDoubleProperty("p1", p1).setDoubleProperty("p2", p2).setDoubleProperty("p3", p3).setDoubleProperty("p4", p4); } } void* LCPOForceProxy::deserialize(const SerializationNode& node) const { int version = node.getIntProperty("version"); if (version != 1) { throw OpenMMException("Unsupported version number"); } LCPOForce* force = new LCPOForce(); try { force->setForceGroup(node.getIntProperty("forceGroup", 0)); force->setName(node.getStringProperty("name", force->getName())); force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic")); force->setSurfaceTension(node.getDoubleProperty("surfaceTension")); const SerializationNode& particles = node.getChildNode("Particles"); for (auto& particle : particles.getChildren()) { force->addParticle(particle.getDoubleProperty("r"), particle.getDoubleProperty("p1"), particle.getDoubleProperty("p2"), particle.getDoubleProperty("p3"), particle.getDoubleProperty("p4")); } } catch (...) { delete force; throw; } return force; }