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