DrudeNoseHooverIntegratorProxy.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: Andrew C. Simmonett, Andreas Krämer                               *
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#include "openmm/serialization/DrudeNoseHooverIntegratorProxy.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/DrudeNoseHooverIntegrator.h"
#include <vector>
#include <assert.h>
#include <OpenMM.h>

using namespace std;
using namespace OpenMM;

DrudeNoseHooverIntegratorProxy::DrudeNoseHooverIntegratorProxy() : SerializationProxy("DrudeNoseHooverIntegrator") {

}

void DrudeNoseHooverIntegratorProxy::serialize(const void* object, SerializationNode& node) const {
    node.setIntProperty("version", 1);
    const DrudeNoseHooverIntegrator& integrator = *reinterpret_cast<const DrudeNoseHooverIntegrator*>(object);
    node.setDoubleProperty("stepSize", integrator.getStepSize());
    node.setDoubleProperty("constraintTolerance", integrator.getConstraintTolerance());
    node.setDoubleProperty("maximumPairDistance", integrator.getMaximumPairDistance());
    assert(!integrator.hasSubsystemThermostats());
    node.setDoubleProperty("temperature", integrator.getTemperature());
    node.setDoubleProperty("relativeTemperature", integrator.getRelativeTemperature());
    node.setDoubleProperty("collisionFrequency", integrator.getCollisionFrequency());
    node.setDoubleProperty("relativeCollisionFrequency", integrator.getRelativeCollisionFrequency());
    node.setIntProperty("chainLength", integrator.getThermostat().getChainLength());
    node.setIntProperty("numMTS", integrator.getThermostat().getNumMultiTimeSteps());
    node.setIntProperty("numYS", integrator.getThermostat().getNumYoshidaSuzukiTimeSteps());
    node.setIntProperty("integrationForceGroups", integrator.getIntegrationForceGroups());
}

void* DrudeNoseHooverIntegratorProxy::deserialize(const SerializationNode& node) const {
    if (node.getIntProperty("version") != 1)
        throw OpenMMException("Unsupported version number");
    DrudeNoseHooverIntegrator* integrator;
    integrator = new DrudeNoseHooverIntegrator(
        node.getDoubleProperty("temperature"),
        node.getDoubleProperty("collisionFrequency"),
        node.getDoubleProperty("relativeTemperature"),
        node.getDoubleProperty("relativeCollisionFrequency"),
        node.getDoubleProperty("stepSize"),
        node.getIntProperty("chainLength"),
        node.getIntProperty("numMTS"),
        node.getIntProperty("numYS")
    );
    integrator->setConstraintTolerance(node.getDoubleProperty("constraintTolerance"));
    integrator->setMaximumPairDistance(node.getDoubleProperty("maximumPairDistance"));
    integrator->setIntegrationForceGroups(node.getIntProperty("integrationForceGroups", 0xFFFFFFFF));

    return integrator;
}