CMAPTorsionForceProxy.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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 * Authors: Peter Eastman                                                     *
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#include "openmm/serialization/CMAPTorsionForceProxy.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/Force.h"
#include "openmm/CMAPTorsionForce.h"
#include <vector>

using namespace OpenMM;
using namespace std;

CMAPTorsionForceProxy::CMAPTorsionForceProxy() : SerializationProxy("CMAPTorsionForce") {
}

void CMAPTorsionForceProxy::serialize(const void* object, SerializationNode& node) const {
    node.setIntProperty("version", 2);
    const CMAPTorsionForce& force = *reinterpret_cast<const CMAPTorsionForce*>(object);
    node.setIntProperty("forceGroup", force.getForceGroup());
    node.setBoolProperty("usesPeriodic", force.usesPeriodicBoundaryConditions());
    SerializationNode& maps = node.createChildNode("Maps");
    for (int i = 0; i < force.getNumMaps(); i++) {
        int size;
        vector<double> energy;
        force.getMapParameters(i, size, energy);
        SerializationNode& map = maps.createChildNode("Map").setIntProperty("size", size);
        for (int i = 0; i < (int) energy.size(); i++)
            map.createChildNode("Energy").setDoubleProperty("e", energy[i]);
    }
    SerializationNode& torsions = node.createChildNode("Torsions");
    for (int i = 0; i < force.getNumTorsions(); i++) {
        int map, a1, a2, a3, a4, b1, b2, b3, b4;
        force.getTorsionParameters(i, map, a1, a2, a3, a4, b1, b2, b3, b4);
        torsions.createChildNode("Torsion").setIntProperty("a1", a1).setIntProperty("a2", a2).setIntProperty("a3", a3).setIntProperty("a4", a4).setIntProperty("b1", b1).setIntProperty("b2", b2).setIntProperty("b3", b3).setIntProperty("b4", b4).setIntProperty("map", map);
    }
}

void* CMAPTorsionForceProxy::deserialize(const SerializationNode& node) const {
    int version = node.getIntProperty("version");
    if (version < 1 || version > 2)
        throw OpenMMException("Unsupported version number");
    CMAPTorsionForce* force = new CMAPTorsionForce();
    try {
        force->setForceGroup(node.getIntProperty("forceGroup", 0));
        if (version > 1)
            force->setUsesPeriodicBoundaryConditions(node.getBoolProperty("usesPeriodic"));
        const SerializationNode& maps = node.getChildNode("Maps");
        for (int i = 0; i < (int) maps.getChildren().size(); i++) {
            const SerializationNode& map = maps.getChildren()[i];
            int size = map.getIntProperty("size");
            if (size*size != map.getChildren().size())
                throw OpenMMException("Wrong number of values specified for CMAP");
            vector<double> energy(size*size);
            for (int j = 0; j < (int) energy.size(); j++)
                energy[j] = map.getChildren()[j].getDoubleProperty("e");
            force->addMap(size, energy);
        }
        const SerializationNode& torsions = node.getChildNode("Torsions");
        for (int i = 0; i < (int) torsions.getChildren().size(); i++) {
            const SerializationNode& torsion = torsions.getChildren()[i];
            force->addTorsion(torsion.getIntProperty("map"), torsion.getIntProperty("a1"), torsion.getIntProperty("a2"), torsion.getIntProperty("a3"), torsion.getIntProperty("a4"),
                    torsion.getIntProperty("b1"), torsion.getIntProperty("b2"), torsion.getIntProperty("b3"), torsion.getIntProperty("b4"));
        }
    }
    catch (...) {
        delete force;
        throw;
    }
    return force;
}