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Evaluating crystallographic likelihood functions using numerical quadratures
Author(s) -
Zwart Petrus H.,
Perryman Elliott D.
Publication year - 2020
Publication title -
acta crystallographica section d
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 7.374
H-Index - 138
ISSN - 2059-7983
DOI - 10.1107/s2059798320008372
Subject(s) - quadrature (astronomy) , nonlinear system , computer science , algorithm , diffraction , mathematics , physics , optics , quantum mechanics
Intensity‐based likelihood functions in crystallographic applications have the potential to enhance the quality of structures derived from marginal diffraction data. Their usage, however, is complicated by the ability to efficiently compute these target functions. Here, a numerical quadrature is developed that allows the rapid evaluation of intensity‐based likelihood functions in crystallographic applications. By using a sequence of change‐of‐variable transformations, including a nonlinear domain‐compression operation, an accurate, robust and efficient quadrature is constructed. The approach is flexible and can incorporate different noise models with relative ease.