EFShiftProcessor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: EFShiftProcessor.h,v 1.23 2005/12/23 17:01:55 amoll Exp $
//

#ifndef BALL_NMR_EFSHIFTPROCESSOR_H
#define BALL_NMR_EFSHIFTPROCESSOR_H

#ifndef BALL_NMR_SHIFT_MODULE_H
# include<BALL/NMR/shiftModule.h>
#endif

#ifndef BALL_KERNEL_EXPRESSION_H
# include<BALL/KERNEL/expression.h>
#endif

namespace BALL 
{
  class Atom;
    
  class BALL_EXPORT EFShiftProcessor
    : public ShiftModule
  {
    public:

    BALL_CREATE(EFShiftProcessor)

    

    static const char* PROPERTY__EF_SHIFT;
    


    EFShiftProcessor()
      ;
  
    EFShiftProcessor(const EFShiftProcessor& processor)
      ;
      
    virtual ~EFShiftProcessor()
      ; 



    virtual void init()
      ;


    
    virtual bool start()
      ;


    virtual Processor::Result operator () (Composite& composite)
      ;

    virtual bool finish()
      ;
      

    protected:
  
    /*_ The list of bonds collected by {\tt operator ()}.
    */
    std::list<Bond*>        bond_list_;

    /*_ The list of charged atoms (effectors).
    */
    std::list<Atom*>        effector_list_;

    /*_ The expressions describing the first atom of a bond.
    */
    std::vector<Expression> first_atom_expressions_;

    /*_ The expressions describing the first atom of a bond.
    */
    std::vector<Expression> second_atom_expressions_;

    /*_ The parameter $\varepsilon_1$.
    */
    std::vector<float>      epsilon1_;

    /*_ The parameter $\varepsilon_2$.
    */
    std::vector<float>      epsilon2_;

    /*_ The charge assignment map.
    */
    StringHashMap<float>    charge_map_;

    /*_ A flag indicating whether effectors in the same residues are to be considered.
        Set this flag by specifying the option {\tt exclude_residue_field = true} in 
        the ElectricFieldShift section of the parameter file.
        Default is false.
    */
    bool                    exclude_residue_field_;

    /*_ A cut off value for the electric field effect.
        Any effector that is further away than this cut off is ignored.
        The distance is read from the option {\tt cut_off} in the 
        section <TT>  ElectricFieldEffect </TT> from the parameter file.
        This member contains the squared value(!) of the distance.
    */
    float                   cut_off2_;
    
  };
  
} // namespace BALL

#endif // BALL_NMR_EFSHIFTPROCESSOR_H