MonteCarloMembraneBarostat.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        *
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 * Authors: Peter Eastman                                                     *
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#include "openmm/MonteCarloMembraneBarostat.h"
#include "openmm/internal/MonteCarloMembraneBarostatImpl.h"

using namespace OpenMM;

MonteCarloMembraneBarostat::MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double defaultTemperature, XYMode xymode, ZMode zmode, int frequency) :
        xymode(xymode), zmode(zmode) {
    setDefaultPressure(defaultPressure);
    setDefaultSurfaceTension(defaultSurfaceTension);
    setDefaultTemperature(defaultTemperature);
    setFrequency(frequency);
    setRandomNumberSeed(0);
}

void MonteCarloMembraneBarostat::setDefaultPressure(double pressure) {
    if (pressure < 0)
        throw OpenMMException("Pressure cannot be negative");
    defaultPressure = pressure;
}

void MonteCarloMembraneBarostat::setDefaultSurfaceTension(double surfaceTension) {
    if (surfaceTension < 0)
        throw OpenMMException("Surface tension cannot be negative");
    defaultSurfaceTension = surfaceTension;
}

void MonteCarloMembraneBarostat::setFrequency(int freq) {
    if (freq < 0)
        throw OpenMMException("Frequency cannot be negative");
    frequency = freq;
}

void MonteCarloMembraneBarostat::setDefaultTemperature(double temp) {
    if (temp < 0)
        throw OpenMMException("Temperature cannot be negative");
    defaultTemperature = temp;
}

ForceImpl* MonteCarloMembraneBarostat::createImpl() const {
    return new MonteCarloMembraneBarostatImpl(*this);
}