Clipper
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clipper::AtomSF Class Reference

Atomic scattering factor object. More...

#include <atomsf.h>

Inheritance diagram for clipper::AtomSF:
clipper::AtomShapeFn

Public Member Functions

 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
 

Additional Inherited Members

- Private Types inherited from clipper::AtomShapeFn
enum  TYPE {
  X, Y, Z, Uiso,
  Occ, U11, U22, U33,
  U12, U13, U23
}
 
- Private Member Functions inherited from clipper::AtomShapeFn
 AtomShapeFn ()
 null constructor
 
 AtomShapeFn (const Atom &atom)
 constructor: from atom object More...
 
 AtomShapeFn (const Coord_orth &xyz, const String &element, const ftype u_iso=0.0, const ftype occ=1.0)
 constructor: from coord, element, isotropic U, occupancy More...
 
 AtomShapeFn (const Coord_orth &xyz, const String &element, const U_aniso_orth &u_aniso, const ftype occ=1.0)
 constructor: from coord, element, anisotropic U, occupancy More...
 
void init (const Atom &atom)
 initialiser: from atom object More...
 
void init (const Coord_orth &xyz, const String &element, const ftype u_iso=0.0, const ftype occ=1.0)
 initialiser: from coord, element, isotropic U, occupancy More...
 
void init (const Coord_orth &xyz, const String &element, const U_aniso_orth &u_aniso, const ftype occ=1.0)
 initialiser: from coord, element, anisotropic U, occupancy More...
 
ftype f (const Coord_reci_orth &rfl) const
 return scattering factor as a function of reflection posn More...
 
ftype rho (const Coord_orth &xyz) const
 return electron density as a function of coordinate More...
 
bool rho_grad (const Coord_orth &xyz, ftype &rho, std::vector< ftype > &grad) const
 return Agarwal density gradients as a function of coordinate More...
 
bool rho_curv (const Coord_orth &xyz, ftype &rho, std::vector< ftype > &grad, Matrix< ftype > &curv) const
 return Agarwal density gradient/curvature as a function of coordinate More...
 
bool rho_grad (const Coord_orth &xyz, std::vector< ftype > &grad) const
 
ftype f (const ftype &invresolsq) const
 return (isotropic) scattering factor as a function of resolution More...
 
ftype rho (const ftype &rsq) const
 return (isotropic) electron density as a function of radius More...
 
std::vector< TYPE > & agarwal_params ()
 define parameters for Agarwal gradient/curvature calcs
 

Detailed Description

Atomic scattering factor object.

Deprecated:
This class has been replaced by AtomShapeFn, which is smaller, faster, and more capable. This class is now a wrapper for that class.

The documentation for this class was generated from the following files: