atomsf.h

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//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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//L  and conditions of version 2.1 of the GNU Lesser General Public
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#ifndef CLIPPER_ATOMSF
#define CLIPPER_ATOMSF


#include "coords.h"


namespace clipper
{


  class AtomShapeFn
  {
  public:
    enum TYPE { X, Y, Z, Uiso, Occ, U11, U22, U33, U12, U13, U23 };
    AtomShapeFn() {}
    AtomShapeFn( const Atom& atom );
    AtomShapeFn( const Coord_orth& xyz, const String& element, const ftype u_iso = 0.0, const ftype occ = 1.0 );
    AtomShapeFn( const Coord_orth& xyz, const String& element, const U_aniso_orth& u_aniso, const ftype occ = 1.0 );
    void init( const Atom& atom );
    void init( const Coord_orth& xyz, const String& element, const ftype u_iso = 0.0, const ftype occ = 1.0 );
    void init( const Coord_orth& xyz, const String& element, const U_aniso_orth& u_aniso, const ftype occ = 1.0 );

    ftype f( const Coord_reci_orth& rfl ) const;
    ftype rho( const Coord_orth& xyz ) const;

    bool rho_grad( const Coord_orth& xyz, ftype& rho, std::vector<ftype>& grad ) const;
    bool rho_curv( const Coord_orth& xyz, ftype& rho, std::vector<ftype>& grad, Matrix<ftype>& curv ) const;

    bool rho_grad( const Coord_orth& xyz, std::vector<ftype>& grad ) const;

    ftype f( const ftype& invresolsq ) const;
    ftype rho( const ftype& rsq ) const;

    std::vector<TYPE>& agarwal_params() { return params; }
  private:
    void init( const String& element, const ftype& u_iso );
    // members
    Coord_orth coord_;
    U_aniso_orth u_aniso_;
    ftype u_iso_, occ_;
    ftype a[6],  b[6];                
    ftype aw[6], bw[6];               
    std::vector<Mat33sym<> > uaninv;  
    bool is_iso;
    std::vector<TYPE> params;
  };



  class AtomSF : private AtomShapeFn
  {
  public:
    AtomSF( const String& type, const ftype u_iso = 0.0, const ftype occ = 1.0 );
    AtomSF( const String& type, const U_aniso_orth& u_aniso, const ftype occ = 1.0 );
    void init( const String& type, const ftype u_iso = 0.0, const ftype occ = 1.0 );
    void init( const String& type, const U_aniso_orth& u_aniso, const ftype occ = 1.0 );
    ftype f_iso( const ftype& s ) const;
    ftype f_aniso( const Coord_reci_orth& rfl ) const;
    ftype rho_iso( const ftype& d2 ) const;
    ftype rho_aniso( const Coord_orth& uvw ) const;
  };


} // namespace clipper

#endif