CifSymmetry Struct Reference

The space group information that a CIF file spells out itself. More...

#include <cifsymmetry.h>

Public Member Functions
unsigned short	hallNumber () const
bool	hasUntabulatedOperations () const

Public Attributes
std::vector< std::string >	operations
std::string	hallSymbol
unsigned short	hallFromOperations = 0
unsigned short	hallFromSymbol = 0

Detailed Description

A CIF names its space group by a symbol (which often leaves out the origin choice or the axes) but also lists the symmetry operations, which cannot be ambiguous. Resolving the setting from the operations is what most crystallography programs do.

Member Function Documentation

hallNumber()

unsigned short hallNumber

(

)

const

Returns

the best hall number: the one given by the operations if there is one, else the one given by the Hall symbol, else 0.

hasUntabulatedOperations()

bool hasUntabulatedOperations

(

)

const

Returns

true if the file lists several operations that are not those of any table entry (a non-standard setting such as A-1 or I-1, or an origin shift). The table cannot describe such a file, so its atoms should be expanded with its own operations; see expandCifAtoms().

Member Data Documentation

operations

std::vector<std::string> operations

The symmetry operations ("x,y,z", "-x+1/2,y,-z", ...), as written.

hallSymbol

std::string hallSymbol

The Hall symbol, if the file gives one.

hallFromOperations

unsigned short hallFromOperations = 0

The hall number whose operations are exactly operations, or 0 if there are none or they are not in the table of Core::SpaceGroups.

hallFromSymbol

unsigned short hallFromSymbol = 0

The hall number whose Hall symbol is exactly hallSymbol (apart from spacing), or 0 if there is none or it is not in the table.

---

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

• cifsymmetry.h