Atomic scattering factor object. More...
#include <atomsf.h>
Inheritance diagram for clipper::AtomSF:
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:
- atomsf.h
- atomsf.cpp
