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Upgraded LauePt4 for rapid recognition and fitting of Laue patterns from crystals with unknown orientations
Ist Teil von
Journal of applied crystallography, 2023-10, Vol.56 (5), p.1610-1615
Ort / Verlag
Oxford: Blackwell Publishing Ltd
Erscheinungsjahr
2023
Quelle
Wiley Online Library
Beschreibungen/Notizen
The
LauePt
program is a popular and easy-to-use crystallography tool for indexing and simulating X-ray Laue patterns, but its previous versions lack search functions for recognizing Laue patterns taken from crystals with unknown orientations. To overcome this obstacle, a major upgrade of the program, called
LauePt4
, is presented with three robust search schemes implemented: (i) crystal rotation along a single diffraction vector, (ii) a look-up method to search for reflection pairs matching the interplanar angle of two selected diffraction spots, and (iii) a more efficient look-up scheme to search for reflection triplets matching three interplanar angles. Extensive tests show that all these schemes, together with the convenient graphical user interfaces and highly optimized computing algorithms, are reliable and powerful for recognizing and fitting Laue patterns of any crystal taken under any diffraction geometry.