microCanonicalMD.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: microCanonicalMD.h,v 1.25 2005/12/23 17:01:53 amoll Exp $
//

#ifndef BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H   
#define BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H   

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

namespace BALL 
{
  class BALL_EXPORT MicroCanonicalMD : public MolecularDynamics
  {

    public: 

    struct AuxFactors
    {
      double factor1,factor2; 
    }; 
    

    BALL_CREATE(MicroCanonicalMD)

    
    MicroCanonicalMD(); 

    MicroCanonicalMD(ForceField &myforcefield); 

    MicroCanonicalMD(ForceField &myforcefield, SnapShotManager *ssm); 

    MicroCanonicalMD(ForceField &myforcefield, SnapShotManager *ssm, 
        const Options &myoptions);

    MicroCanonicalMD(const MicroCanonicalMD& rhs); 

    virtual ~MicroCanonicalMD(); 



    MicroCanonicalMD &operator=(const MicroCanonicalMD &rhs); 



    virtual bool setup(ForceField &myforcefield, SnapShotManager *ssm); 

    virtual bool setup(ForceField &myforcefield, SnapShotManager *ssm,
        const Options &myoptions); 

    virtual bool specificSetup();



    virtual void setTimeStep(double step); 

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


    protected:

    /*_ @name Protected methods 
    */
    //_@{ 

    /*_ A protected method for calculating some
        factors that are needed all the time
    */
    void calculateFactors();

    //_@}
    /*_ @name Protected Attributes
    */
    //_@{

    /*_  This vector contains special, precomputed factors 
    */
    vector<AuxFactors> mass_factor_; 

    //_@} 

    };  // end of class MicroCanonicalMD  
  } // end of namespace BALL

#endif // BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H