ObjCryst::CIFData::CIFAtom Struct Reference

Atom record. More...

List of all members.

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.

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Detailed Description

Atom record.

Definition at line 115 of file CIF.h.

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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)

Definition at line 127 of file CIF.h.

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

• CIF.h
• CIF.cpp