VelocityScalingThermostat.h

#ifndef VELOCITY_SCALING_THERMOSTAT_H
#define VELOCITY_SCALING_THERMOSTAT_H
 
#include "particleContainer/ParticleContainer.h"
 
#include <map>
 
 
class VelocityScalingThermostat {
public:
    VelocityScalingThermostat();
    ~~VelocityScalingThermostat();
    void setGlobalBetaTrans(double beta) { _globalBetaTrans = beta; }
    double getGlobalBetaTrans() { return _globalBetaTrans; }
    void setGlobalBetaRot(double beta) { _globalBetaRot = beta; }
    double getGlobalBetaRot() { return _globalBetaRot; }
    void setGlobalVelocity(double v[3]);
 
    void enableComponentwise() { _componentwise = true; }
    void disableComponentwise() { _componentwise = false; }
 
    void setBetaTrans(int componentId, double beta);
    double getBetaTrans(int componentId) { return _componentBetaTrans[componentId]; }
    void setBetaRot(int componentId, double beta);
    double getBetaRot(int componentId) { return _componentBetaRot[componentId]; }
    void setVelocity(int componentId, double v[3]);
    void apply(ParticleContainer *moleculeContainer);
 
private:
    double _globalBetaTrans;
    double _globalBetaRot;
    double _globalVelocity[3];
 
    bool _componentwise;
        bool _useGlobalVelocity;
    std::map<int, double> _componentBetaTrans;
    std::map<int, double> _componentBetaRot;
    std::map<int, double*> _componentVelocity;
};
 
#endif /* VELOCITY_SCALING_THERMOSTAT_H */