RMSDForceProxy.cpp

/* -------------------------------------------------------------------------- *
 *                                   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) 2018 Stanford University and the Authors.           *
 * Authors: Peter Eastman                                                     *
 * Contributors:                                                              *
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#include "openmm/serialization/RMSDForceProxy.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/Force.h"
#include "openmm/RMSDForce.h"
#include <sstream>

using namespace OpenMM;
using namespace std;

RMSDForceProxy::RMSDForceProxy() : SerializationProxy("RMSDForce") {
}

void RMSDForceProxy::serialize(const void* object, SerializationNode& node) const {
    node.setIntProperty("version", 0);
    const RMSDForce& force = *reinterpret_cast<const RMSDForce*>(object);
    node.setIntProperty("forceGroup", force.getForceGroup());
    SerializationNode& positionsNode = node.createChildNode("ReferencePositions");
    for (const Vec3& pos : force.getReferencePositions())
       positionsNode.createChildNode("Position").setDoubleProperty("x", pos[0]).setDoubleProperty("y", pos[1]).setDoubleProperty("z", pos[2]);
    SerializationNode& particlesNode = node.createChildNode("Particles");
    for (int i : force.getParticles())
       particlesNode.createChildNode("Particle").setIntProperty("index", i);
}

void* RMSDForceProxy::deserialize(const SerializationNode& node) const {
    int version = node.getIntProperty("version");
    if (version != 0)
        throw OpenMMException("Unsupported version number");
    RMSDForce* force = NULL;
    try {
        vector<Vec3> positions;
        for (auto& pos : node.getChildNode("ReferencePositions").getChildren())
            positions.push_back(Vec3(pos.getDoubleProperty("x"), pos.getDoubleProperty("y"), pos.getDoubleProperty("z")));
        vector<int> particles;
        for (auto& particle : node.getChildNode("Particles").getChildren())
            particles.push_back(particle.getIntProperty("index"));
        force = new RMSDForce(positions, particles);
        force->setForceGroup(node.getIntProperty("forceGroup", 0));
        return force;
    }
    catch (...) {
        if (force != NULL)
            delete force;
        throw;
    }
}