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. |
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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) |
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Fractionnal coordinates (_atom_site_fract_{x,y,z}) or empty vector.
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Label of the atom, or empty string (_atom_site_label).
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Site occupancy, or -1.
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Symbol of the atom, or empty string (_atom_type_symbol or _atom_site_type_symbol).
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