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Determine symmetry element from SymmetryOperation #11147

Closed MichaelWedel closed 9 years ago

MichaelWedel commented 9 years ago

This ticket is blocked by :

Given the matrix and translation vector of a SymmetryOperation, it is possible to determine the underlying symmetry element and its location. One way to determine it is described in "Determination of the Symmetry Elements of a Space Group from the 'General Positions' listed in International Tables for X-ray Crystallography, Vol. I." (Wondratschek and Neubüser, Acta Crystallogr. 23 (1967), p. 349). I will check more recent literature for alternatives, otherwise I will implement this method, by using the Chain of Responsibility pattern (for each matrix type there will be a handler that generates symmetry element information from a SymmetryOperation instance or passes it on to the next handler).

This way, space group symbols can be generated from the contained symmetry operations.

MichaelWedel commented 9 years ago

This issue was originally trac ticket 10305