Public Attributes
std::string	mLabel
	Label of the atom, or empty string (_atom_site_label).

std::string	mSymbol
	Symbol of the atom, or empty string (_atom_type_symbol or _atom_site_type_symbol).

std::vector< REAL >	mCoordFrac
	Fractionnal coordinates (atom_site_fract{x,y,z}) or empty vector.

std::vector< REAL >	mCoordCart
	Cartesian coordinates in Angstroem (atom_site_Cartn{x,y,z}) or empty vector. More...

REAL	mOccupancy
	Site occupancy, or -1.

std::vector< REAL >	mBeta
	ADP tensor.

REAL	mBiso
	Biso.

Detailed Description

Atom record.

Definition at line 125 of file CIF.h.

Member Data Documentation

std::vector<REAL> ObjCryst::CIFData::CIFAtom::mCoordCart

Cartesian coordinates in Angstroem (atom_site_Cartn{x,y,z}) or empty vector.

Transformation to fractionnal coordinates currently assumes "a parallel to x; b in the plane of y and z" (see _atom_sites_Cartn_transform_axes)

Definition at line 137 of file CIF.h.

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