Upgraded LauePt4 for rapid recognition and fitting of Laue patterns from crystals with unknown orientations.

ABSTRACT: 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 co

SUBMITTER: Huang VW 

PROVIDER: S-EPMC10543676 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature