55 enum ScatteringFactorsType
69 template<ScatteringFactorsType TYPE>
78 static const struct SFData data_s[];
85 static void selectScattteringFactorsType(ScatteringFactorsType type);
97 ScatteringFactorsType type_;
120 enum TYPE { X, Y, Z, Uiso, Occ, U11, U22, U33, U12, U13, U23 };
165 std::vector<Mat33sym<> > uaninv;
167 std::vector<TYPE> params;
180 void init(
const String& type,
const ftype u_iso = 0.0,
const ftype occ = 1.0 );
Atomic scattering factor object.
Definition: atomsf.h:176
Atomic shape function object.
Definition: atomsf.h:118
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
Definition: atomsf.cpp:673
void init(const Atom &atom)
initialiser: from atom object
Definition: atomsf.cpp:469
AtomShapeFn()
null constructor
Definition: atomsf.h:122
ftype rho(const Coord_orth &xyz) const
return electron density as a function of coordinate
Definition: atomsf.cpp:546
ftype f(const Coord_reci_orth &rfl) const
return scattering factor as a function of reflection posn
Definition: atomsf.cpp:532
bool rho_grad(const Coord_orth &xyz, ftype &rho, std::vector< ftype > &grad) const
return Agarwal density gradients as a function of coordinate
Definition: atomsf.cpp:590
std::vector< TYPE > & agarwal_params()
define parameters for Agarwal gradient/curvature calcs
Definition: atomsf.h:155
Atom class.
Definition: coords.h:621
orthogonal (Angstrom) coordinates
Definition: coords.h:303
orthogonal reciprocal coordinate (length of which is invresolsq)
Definition: coords.h:187
General matrix class: like Array2d but with numerical methods.
Definition: clipper_types.h:397
String extension with simple parsing methods.
Definition: clipper_types.h:65
Anisotropic orthogonal atomic displacement parameters.
Definition: coords.h:427
ftype64 ftype
ftype definition for floating point representation
Definition: clipper_precision.h:58
Definition: atomsf.cpp:49