/* -------------------------------------------------------------------------- * * 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/AmoebaStretchBendForceProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/AmoebaStretchBendForce.h" #include using namespace OpenMM; using namespace std; AmoebaStretchBendForceProxy::AmoebaStretchBendForceProxy() : SerializationProxy("AmoebaStretchBendForce") { } void AmoebaStretchBendForceProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const AmoebaStretchBendForce& force = *reinterpret_cast(object); SerializationNode& bonds = node.createChildNode("StretchBendAngles").setIntProperty( "size", force.getNumStretchBends() ); for (unsigned int ii = 0; ii < force.getNumStretchBends(); ii++) { int particle1, particle2, particle3; double distanceAB, distanceCB, angle, k; force.getStretchBendParameters(ii, particle1, particle2, particle3, distanceAB, distanceCB, angle, k); bonds.createChildNode("StretchBendAngle").setIntProperty("p1", particle1).setIntProperty("p2", particle2).setIntProperty("p3", particle3).setDoubleProperty("dAB", distanceAB).setDoubleProperty("dCB", distanceCB).setDoubleProperty("angle", angle).setDoubleProperty("k", k); } } void* AmoebaStretchBendForceProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); AmoebaStretchBendForce* force = new AmoebaStretchBendForce(); try { const SerializationNode& bonds = node.getChildNode("StretchBendAngles"); for ( unsigned int ii = 0; ii < (int) bonds.getChildren().size(); ii++) { const SerializationNode& bond = bonds.getChildren()[ii]; force->addStretchBend(bond.getIntProperty("p1"), bond.getIntProperty("p2"), bond.getIntProperty("p3"), bond.getDoubleProperty("dAB"), bond.getDoubleProperty("dCB"), bond.getDoubleProperty("angle"), bond.getDoubleProperty("k")); } } catch (...) { delete force; throw; } return force; }