canonicalMD.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: canonicalMD.h,v 1.27 2005/12/23 17:01:52 amoll Exp $
//

#ifndef BALL_MOLMEC_MDSIMULATION_CANONICALMD_H   
#define BALL_MOLMEC_MDSIMULATION_CANONICALMD_H   

#ifndef BALL_MOLMEC_MDSIMULATION_MOLECULARDYNAMICS_H
# include <BALL/MOLMEC/MDSIMULATION/molecularDynamics.h>
#endif

namespace BALL 
{
  class BALL_EXPORT CanonicalMD 
    : public MolecularDynamics
  {
    public: 

    BALL_CREATE(CanonicalMD)

    


    
    CanonicalMD() ;

    CanonicalMD(ForceField& myforcefield) ;

    CanonicalMD(ForceField& force_field, SnapShotManager* ssm) ;

    CanonicalMD(ForceField& myforcefield, SnapShotManager* ssm, 
                const Options& options) ;

    CanonicalMD(const CanonicalMD& rhs) ;

    virtual ~CanonicalMD() ;


    CanonicalMD &operator = (const CanonicalMD& rhs) ;


    virtual bool setup(ForceField& force_field, SnapShotManager* ssm = 0)
      ;

    virtual bool setup(ForceField& force_field, SnapShotManager* ssm,
                      const Options& options)
      ;

    virtual bool specificSetup() ;


    void setBathRelaxationTime(double time) ;

    double getBathRelaxationTime() const ;

    virtual void setTimeStep(double time) ;

    virtual bool simulateIterations(Size number, bool restart = false) ;


    protected:
    
    struct AuxFactors
    {
      double factor1;
      double factor2; 
    }; 
    

    void calculateFactors_() ;


    double bath_relaxation_time_; 

    std::vector<AuxFactors> mass_factor_; 
    //_@} 

  };  //class CanonicalMD  

} // namespace BALL 

#endif // BALL_MOLMEC_MDSIMULATION_CANONICALMD_H

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