AmoebaOutOfPlaneBendForceProxy.cpp

/* -------------------------------------------------------------------------- *
 *                                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) 2010-2016 Stanford University and the Authors.      *
 * Authors: Peter Eastman                                                     *
 * Contributors:                                                              *
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#include "openmm/serialization/AmoebaOutOfPlaneBendForceProxy.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/Force.h"
#include "openmm/AmoebaOutOfPlaneBendForce.h"
#include <sstream>

using namespace OpenMM;
using namespace std;

AmoebaOutOfPlaneBendForceProxy::AmoebaOutOfPlaneBendForceProxy() : SerializationProxy("AmoebaOutOfPlaneBendForce") {
}

void AmoebaOutOfPlaneBendForceProxy::serialize(const void* object, SerializationNode& node) const {
    node.setIntProperty("version", 3);
    const AmoebaOutOfPlaneBendForce& force = *reinterpret_cast<const AmoebaOutOfPlaneBendForce*>(object);
    node.setIntProperty("forceGroup", force.getForceGroup());
    node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
    node.setDoubleProperty("cubic",   force.getAmoebaGlobalOutOfPlaneBendCubic());
    node.setDoubleProperty("quartic", force.getAmoebaGlobalOutOfPlaneBendQuartic());
    node.setDoubleProperty("pentic",  force.getAmoebaGlobalOutOfPlaneBendPentic());
    node.setDoubleProperty("sextic",  force.getAmoebaGlobalOutOfPlaneBendSextic());

    SerializationNode& bonds = node.createChildNode("OutOfPlaneBend");
    for (unsigned int ii = 0; ii < static_cast<unsigned int>(force.getNumOutOfPlaneBends()); ii++) {
        int particle1, particle2, particle3, particle4;
        double k;
        force.getOutOfPlaneBendParameters(ii, particle1, particle2, particle3, particle4, k);
        bonds.createChildNode("OutOfPlaneBend").setIntProperty("p1", particle1).setIntProperty("p2", particle2).setIntProperty("p3", particle3).setIntProperty("p4", particle4).setDoubleProperty("k", k);
    }
}

void* AmoebaOutOfPlaneBendForceProxy::deserialize(const SerializationNode& node) const {
    int version = node.getIntProperty("version");
    if (version < 1 || version > 3)
        throw OpenMMException("Unsupported version number");
    AmoebaOutOfPlaneBendForce* force = new AmoebaOutOfPlaneBendForce();
    try {
        if (version > 1)
            force->setForceGroup(node.getIntProperty("forceGroup", 0));
        if (version > 2)
            force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
        force->setAmoebaGlobalOutOfPlaneBendCubic(node.getDoubleProperty("cubic"));
        force->setAmoebaGlobalOutOfPlaneBendQuartic(node.getDoubleProperty("quartic"));
        force->setAmoebaGlobalOutOfPlaneBendPentic(node.getDoubleProperty("pentic"));
        force->setAmoebaGlobalOutOfPlaneBendSextic(node.getDoubleProperty("sextic"));

        const SerializationNode& bonds = node.getChildNode("OutOfPlaneBend");
        for (unsigned int ii = 0; ii < bonds.getChildren().size(); ii++) {
            const SerializationNode& bond = bonds.getChildren()[ii];
            force->addOutOfPlaneBend(bond.getIntProperty("p1"), bond.getIntProperty("p2"), bond.getIntProperty("p3"),  bond.getIntProperty("p4"), bond.getDoubleProperty("k"));
        }
    }
    catch (...) {
        delete force;
        throw;
    }
    return force;
}