46 #ifndef CLIPPER_ATOMSF
47 #define CLIPPER_ATOMSF
75 enum TYPE { X, Y, Z, Uiso, Occ, U11, U22, U33, U12, U13, U23 };
120 std::vector<Mat33sym<> > uaninv;
122 std::vector<TYPE> params;
135 void init(
const String& type,
const ftype u_iso = 0.0,
const ftype occ = 1.0 );
Atomic shape function object.
Definition: atomsf.h:72
std::vector< TYPE > & agarwal_params()
define parameters for Agarwal gradient/curvature calcs
Definition: atomsf.h:110
orthogonal (Angstrom) coordinates
Definition: coords.h:302
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:716
ftype64 ftype
ftype definition for floating point representation
Definition: clipper_precision.h:58
ftype rho(const Coord_orth &xyz) const
return electron density as a function of coordinate
Definition: atomsf.cpp:589
Atom class.
Definition: coords.h:620
String extension with simple parsing methods.
Definition: clipper_types.h:64
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:633
Anisotropic orthogonal atomic displacement parameters.
Definition: coords.h:426
ftype f(const Coord_reci_orth &rfl) const
return scattering factor as a function of reflection posn
Definition: atomsf.cpp:575
void init(const Atom &atom)
initialiser: from atom object
Definition: atomsf.cpp:512
General matrix class: like Array2d but with numerical methods.
Definition: clipper_types.h:396
AtomShapeFn()
null constructor
Definition: atomsf.h:77
Atomic scattering factor object.
Definition: atomsf.h:130
orthogonal reciprocal coordinate (length of which is invresolsq)
Definition: coords.h:186