Clipper
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Atomic scattering factor object. More...
#include <atomsf.h>
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 | |
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enum | TYPE { X, Y, Z, Uiso, Occ, U11, U22, U33, U12, U13, U23 } |
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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 | |
Atomic scattering factor object.