CanonicalEnsemble.h

#ifndef CANONICAL_ENSEMBLE_H_
#define CANONICAL_ENSEMBLE_H_
 
#include <vector>
 
#include "ensemble/EnsembleBase.h"
#include "particleContainer/ParticleContainer.h"
 
class Component;
 
class DomainBase;
/* Fix problem with Cray compiler which requires the actual size of the component class. */
#include "molecules/Component.h"
 
class CanonicalEnsemble : public Ensemble {
 
private:
    CanonicalEnsemble& operator=(CanonicalEnsemble ensemble);
 
public:
 
    CanonicalEnsemble();
 
    virtual ~~CanonicalEnsemble() {
    }
 
    virtual void readXML(XMLfileUnits& xmlconfig) override;
 
    unsigned long N() override {
        return _N;
    }
 
    double V() override {
        return _V;
    }
 
    double T() override {
        return _T;
    }
 
    double mu() override {
        return _mu;
    }
 
    double p() override {
        return _p;
    }
 
    double E() override {
        return _E;
    }
 
    void updateGlobalVariable(ParticleContainer* particleContainer, GlobalVariable variable) override;
 
    void beforeThermostat(unsigned long simstep, unsigned long initStatistics) override;
 
private:
 
    int numComponents() {
        return _components.size();
    }
 
    unsigned long _N;
    double _V;
    double _T;
 
    double _mu;
    double _p;
    double _E;
 
    double _E_trans;
    double _E_rot;
 
    // TODO: As the canonical ensemble fixes the temperature here should be the right place for the thermostats
    //std::map<int, VelocityScalingThermostat> _thermostats;
    //std::map<int, int> _componentToThermostatMap;
 
};
 
#endif  /* CANONICAL_ENSEMBLE_H_ */