MonteCarloAnisotropicBarostat.cpp

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 * Authors: Peter Eastman                                                     *
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#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/internal/MonteCarloAnisotropicBarostatImpl.h"

using namespace OpenMM;

MonteCarloAnisotropicBarostat::MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double defaultTemperature, bool scaleX, bool scaleY, bool scaleZ, int frequency) :
        scaleX(scaleX), scaleY(scaleY), scaleZ(scaleZ) {
    setDefaultPressure(defaultPressure);
    setDefaultTemperature(defaultTemperature);
    setFrequency(frequency);
    setRandomNumberSeed(0);
}

void MonteCarloAnisotropicBarostat::setDefaultPressure(const Vec3& pressure) {
    defaultPressure = pressure;
}

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

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

ForceImpl* MonteCarloAnisotropicBarostat::createImpl() const {
    return new MonteCarloAnisotropicBarostatImpl(*this);
}

Vec3 MonteCarloAnisotropicBarostat::computeCurrentPressure(Context& context) const {
    return dynamic_cast<MonteCarloAnisotropicBarostatImpl&>(getImplInContext(context)).computeCurrentPressure(getContextImpl(context));
}