MonteCarloFlexibleBarostat.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, Sander Vandenhaute                                 *
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#include "openmm/MonteCarloFlexibleBarostat.h"
#include "openmm/internal/MonteCarloFlexibleBarostatImpl.h"

using namespace OpenMM;

MonteCarloFlexibleBarostat::MonteCarloFlexibleBarostat(double defaultPressure, double defaultTemperature,
                                                       int frequency, bool scaleMoleculesAsRigid) : scaleMoleculesAsRigid(scaleMoleculesAsRigid) {
    setDefaultPressure(defaultPressure);
    setDefaultTemperature(defaultTemperature);
    setFrequency(frequency);
    setRandomNumberSeed(0);
}

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

void MonteCarloFlexibleBarostat::setFrequency(int freq) {
    if (freq <= 0)
        throw OpenMMException("Frequency must be positive");
    frequency = freq;
}

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

ForceImpl* MonteCarloFlexibleBarostat::createImpl() const {
    return new MonteCarloFlexibleBarostatImpl(*this);
}