PeriodicTorsionForceProxy.cpp

/* -------------------------------------------------------------------------- *
 *                                   OpenMM                                   *
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 * 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.               *
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 * Portions copyright (c) 2010-2016 Stanford University and the Authors.      *
 * Authors: Peter Eastman                                                     *
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#include "openmm/serialization/PeriodicTorsionForceProxy.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/Force.h"
#include "openmm/PeriodicTorsionForce.h"
#include <sstream>

using namespace OpenMM;
using namespace std;

PeriodicTorsionForceProxy::PeriodicTorsionForceProxy() : SerializationProxy("PeriodicTorsionForce") {
}

void PeriodicTorsionForceProxy::serialize(const void* object, SerializationNode& node) const {
    node.setIntProperty("version", 2);
    const PeriodicTorsionForce& force = *reinterpret_cast<const PeriodicTorsionForce*>(object);
    node.setIntProperty("forceGroup", force.getForceGroup());
    node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
    SerializationNode& torsions = node.createChildNode("Torsions");
    for (int i = 0; i < force.getNumTorsions(); i++) {
        int particle1, particle2, particle3, particle4, periodicity;
        double phase, k;
        force.getTorsionParameters(i, particle1, particle2, particle3, particle4, periodicity, phase, k);
        torsions.createChildNode("Torsion").setIntProperty("p1", particle1).setIntProperty("p2", particle2).setIntProperty("p3", particle3).setIntProperty("p4", particle4).setIntProperty("periodicity", periodicity).setDoubleProperty("phase", phase).setDoubleProperty("k", k);
    }
}

void* PeriodicTorsionForceProxy::deserialize(const SerializationNode& node) const {
    int version = node.getIntProperty("version");
    if (version < 1 || version > 2)
        throw OpenMMException("Unsupported version number");
    PeriodicTorsionForce* force = new PeriodicTorsionForce();
    try {
        force->setForceGroup(node.getIntProperty("forceGroup", 0));
        if (version > 1)
            force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
        const SerializationNode& torsions = node.getChildNode("Torsions");
        for (auto& torsion : torsions.getChildren())
            force->addTorsion(torsion.getIntProperty("p1"), torsion.getIntProperty("p2"), torsion.getIntProperty("p3"), torsion.getIntProperty("p4"),
                    torsion.getIntProperty("periodicity"), torsion.getDoubleProperty("phase"), torsion.getDoubleProperty("k"));
    }
    catch (...) {
        delete force;
        throw;
    }
    return force;
}