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ObjCryst::CIFData::CIFAtom Struct Reference

Atom record. More...

List of all members.

Public Member Functions

 CIFAtom ()

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< float > mCoordFrac
 Fractionnal coordinates (_atom_site_fract_{x,y,z}) or empty vector.

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

float mOccupancy
 Site occupancy, or -1.


Detailed Description

Atom record.


Constructor & Destructor Documentation

ObjCryst::CIFData::CIFAtom::CIFAtom  ) 
 


Member Data Documentation

std::vector<float> 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)

std::vector<float> ObjCryst::CIFData::CIFAtom::mCoordFrac
 

Fractionnal coordinates (_atom_site_fract_{x,y,z}) or empty vector.

std::string ObjCryst::CIFData::CIFAtom::mLabel
 

Label of the atom, or empty string (_atom_site_label).

float ObjCryst::CIFData::CIFAtom::mOccupancy
 

Site occupancy, or -1.

std::string ObjCryst::CIFData::CIFAtom::mSymbol
 

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


The documentation for this struct was generated from the following file:
Generated on Tue Nov 14 15:03:44 2006 for ObjCryst++ by doxygen 1.3.6