MonteCarloAnisotropicBarostat.h

#ifndef OPENMM_MONTECARLOANISOTROPICBAROSTAT_H_
#define OPENMM_MONTECARLOANISOTROPICBAROSTAT_H_

/* -------------------------------------------------------------------------- *
 *                                   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) 2010-2013 Stanford University and the Authors.      *
 * Authors: Peter Eastman, Lee-Ping Wang                                      *
 * Contributors:                                                              *
 *                                                                            *
 * Permission is hereby granted, free of charge, to any person obtaining a    *
 * copy of this software and associated documentation files (the "Software"), *
 * to deal in the Software without restriction, including without limitation  *
 * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
 * and/or sell copies of the Software, and to permit persons to whom the      *
 * Software is furnished to do so, subject to the following conditions:       *
 *                                                                            *
 * The above copyright notice and this permission notice shall be included in *
 * all copies or substantial portions of the Software.                        *
 *                                                                            *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
 * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
 * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
 * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
 * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
 * -------------------------------------------------------------------------- */

#include "Force.h"
#include "Vec3.h"
#include <string>
#include "internal/windowsExport.h"

namespace OpenMM {

class OPENMM_EXPORT MonteCarloAnisotropicBarostat : public Force {
public:
    static const std::string& PressureX() {
        static const std::string key = "MonteCarloPressureX";
        return key;
    }
    static const std::string& PressureY() {
        static const std::string key = "MonteCarloPressureY";
        return key;
    }
    static const std::string& PressureZ() {
        static const std::string key = "MonteCarloPressureZ";
        return key;
    }
    MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double temperature, bool scaleX = true, bool scaleY = true, bool scaleZ = true, int frequency = 25);
    const Vec3& getDefaultPressure() const {
        return defaultPressure;
    }
    void setDefaultPressure(const Vec3& pressure) {
        defaultPressure = pressure;
    }
    bool getScaleX() const {
      return scaleX;
    }
    bool getScaleY() const {
      return scaleY;
    }
    bool getScaleZ() const {
      return scaleZ;
    }
    int getFrequency() const {
        return frequency;
    }
    void setFrequency(int freq) {
        frequency = freq;
    }
    double getTemperature() const {
        return temperature;
    }
    void setTemperature(double temp) {
        temperature = temp;
    }
    int getRandomNumberSeed() const {
        return randomNumberSeed;
    }
    void setRandomNumberSeed(int seed) {
        randomNumberSeed = seed;
    }
protected:
    ForceImpl* createImpl() const;
private:
    Vec3 defaultPressure;
    double temperature;
    bool scaleX, scaleY, scaleZ;
    int frequency, randomNumberSeed;
};

} // namespace OpenMM

#endif /*OPENMM_MONTECARLOANISOTROPICBAROSTAT_H_*/