/* -------------------------------------------------------------------------- * * 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/AmoebaTorsionForceProxy.h" #include "openmm/serialization/SerializationNode.h" #include "openmm/Force.h" #include "openmm/AmoebaTorsionForce.h" #include using namespace OpenMM; using namespace std; AmoebaTorsionForceProxy::AmoebaTorsionForceProxy() : SerializationProxy("AmoebaTorsionForce") { } static void addTorsionValues( SerializationNode& torsion, std::vector& torsionValues ){ for (int j = 0; j < torsionValues.size(); j++) { torsion.createChildNode("Value").setDoubleProperty("v", torsionValues[j]); } } static void loadTorsionValues( SerializationNode& torsion, std::vector& torsionValues ){ for (int j = 0; j < torsionValues.size(); j++) { torsion.createChildNode("Value").setDoubleProperty("v", torsionValues[j]); } } void AmoebaTorsionForceProxy::serialize(const void* object, SerializationNode& node) const { node.setIntProperty("version", 1); const AmoebaTorsionForce& force = *reinterpret_cast(object); SerializationNode& bonds = node.createChildNode("Torsion"); for (int i = 0; i < force.getNumTorsions(); i++) { int particle1, particle2, particle3, particle4; std::vector torsion1; std::vector torsion2; std::vector torsion3; force.getTorsionParameters(i, particle1, particle2, particle3, particle4, torsion1, torsion2, torsion3); bonds.createChildNode("Torsion").setIntProperty("p1", particle1).setIntProperty("p2", particle2).setIntProperty("p3", particle3).setIntProperty("p4", particle4); SerializationNode& torsion = bonds.createChildNode("Torsion1").setIntProperty("size", torsion1.size()); addTorsionValues( torsion, torsion1 ); torsion = bonds.createChildNode("Torsion2").setIntProperty("size", torsion2.size()); addTorsionValues( torsion, torsion2 ); torsion = bonds.createChildNode("Torsion3").setIntProperty("size", torsion3.size()); addTorsionValues( torsion, torsion3 ); } } void* AmoebaTorsionForceProxy::deserialize(const SerializationNode& node) const { if (node.getIntProperty("version") != 1) throw OpenMMException("Unsupported version number"); AmoebaTorsionForce* force = new AmoebaTorsionForce(); /* try { const SerializationNode& bonds = node.getChildNode("Torsion"); for (int i = 0; i < (int) bonds.getChildren().size(); i++) { const SerializationNode& bond = bonds.getChildren()[i]; //force->addTorsion(bond.getIntProperty("p1"), bond.getIntProperty("p2"), bond.getIntProperty("p3"), bond.getIntProperty("p4") ); std::vector torsion1, std::vector torsion2, std::vector torsion3; const SerializationNode& torsion = bond.getChildNode("Torsion1"); } } catch (...) { delete force; throw; } */ return force; }