thermo.h

/***************************************************************************
                          thermo.h  -  description
                             -------------------
    author               : Armando Navarro-Vazquez
    email                : armando.deus@gmail.com
 ***************************************************************************/

/***************************************************************************
 *                                                                         *
 *   This program is free software; you can redistribute it and/or modify  *
 *   it under the terms of the GNU General Public License as published by  *
 *   the Free Software Foundation; either version 2 of the License, or     *
 *   (at your option) any later version.                                   *
 *                                                                         *
 ***************************************************************************/

#ifndef MAGNES_THERMO_H
#define MAGNES_THERMO_H

#include <vector>
#include "coreexport.h"

namespace magnes {

class Molecule;

MAGNES_CORE_API enum ensemble { NVE=0, NVT };

class MAGNES_CORE_API Thermostat {
public:
    Thermostat();
    virtual ~Thermostat ();
    virtual void SetTemperature(double t) { m_temperature=t; }
    double Temperature() const { return m_temperature; }
    //    void SetMolecule(Molecule* mol) { m_molecule=mol; }
    virtual void SetEnsemble(ensemble e) { m_ensemble=e; }
    ensemble Ensemble() const { return m_ensemble; }
    virtual void SetPopulations(Molecule& molecule);
    virtual void SetPopulations(Molecule& molecule, const std::vector<double>& pops);
private: //private methods
    void SetBoltzmannPopulations(Molecule& molecule) const;
private:
    ensemble m_ensemble;
    double m_temperature;
};

}

#endif //MAGNES_THERMO_H