CustomExternalForceProxy.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) 2010 Stanford University and the Authors.           *
 * Authors: Peter Eastman                                                     *
 * Contributors:                                                              *
 *                                                                            *
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 * Software is furnished to do so, subject to the following conditions:       *
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 * The above copyright notice and this permission notice shall be included in *
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#include "openmm/serialization/CustomExternalForceProxy.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/Force.h"
#include "openmm/CustomExternalForce.h"
#include <sstream>

using namespace OpenMM;
using namespace std;

CustomExternalForceProxy::CustomExternalForceProxy() : SerializationProxy("CustomExternalForce") {
}

void CustomExternalForceProxy::serialize(const void* object, SerializationNode& node) const {
    node.setIntProperty("version", 1);
    const CustomExternalForce& force = *reinterpret_cast<const CustomExternalForce*>(object);
    node.setStringProperty("energy", force.getEnergyFunction());
    SerializationNode& perParticleParams = node.createChildNode("PerParticleParameters");
    for (int i = 0; i < force.getNumPerParticleParameters(); i++) {
        perParticleParams.createChildNode("Parameter").setStringProperty("name", force.getPerParticleParameterName(i));
    }
    SerializationNode& globalParams = node.createChildNode("GlobalParameters");
    for (int i = 0; i < force.getNumGlobalParameters(); i++) {
        globalParams.createChildNode("Parameter").setStringProperty("name", force.getGlobalParameterName(i)).setDoubleProperty("default", force.getGlobalParameterDefaultValue(i));
    }
    SerializationNode& particles = node.createChildNode("Particles");
    for (int i = 0; i < force.getNumParticles(); i++) {
        int particle;
        vector<double> params;
        force.getParticleParameters(i, particle, params);
        SerializationNode& node = particles.createChildNode("Particle").setIntProperty("index", particle);
        for (int j = 0; j < (int) params.size(); j++) {
            stringstream key;
            key << "param";
            key << j+1;
            node.setDoubleProperty(key.str(), params[j]);
        }
    }
}

void* CustomExternalForceProxy::deserialize(const SerializationNode& node) const {
    if (node.getIntProperty("version") != 1)
        throw OpenMMException("Unsupported version number");
    CustomExternalForce* force = NULL;
    try {
        CustomExternalForce* force = new CustomExternalForce(node.getStringProperty("energy"));
        const SerializationNode& perParticleParams = node.getChildNode("PerParticleParameters");
        for (int i = 0; i < (int) perParticleParams.getChildren().size(); i++) {
            const SerializationNode& parameter = perParticleParams.getChildren()[i];
            force->addPerParticleParameter(parameter.getStringProperty("name"));
        }
        const SerializationNode& globalParams = node.getChildNode("GlobalParameters");
        for (int i = 0; i < (int) globalParams.getChildren().size(); i++) {
            const SerializationNode& parameter = globalParams.getChildren()[i];
            force->addGlobalParameter(parameter.getStringProperty("name"), parameter.getDoubleProperty("default"));
        }
        const SerializationNode& particles = node.getChildNode("Particles");
        vector<double> params(force->getNumPerParticleParameters());
        for (int i = 0; i < (int) particles.getChildren().size(); i++) {
            const SerializationNode& particle = particles.getChildren()[i];
            for (int j = 0; j < (int) params.size(); j++) {
                stringstream key;
                key << "param";
                key << j+1;
                params[j] = particle.getDoubleProperty(key.str());
            }
            force->addParticle(particle.getIntProperty("index"), params);
        }
        return force;
    }
    catch (...) {
        if (force != NULL)
            delete force;
        throw;
    }
}