Details

Autor(en) / Beteiligte

• Huang, Vincent W.
• Liu, Yafei
• Raghothamachar, Balaji
• Dudley, Michael

Titel

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.