The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment –Olex2dissected
Open Access
- 1 January 2015
- journal article
- research article
- Published by International Union of Crystallography (IUCr) in Acta Crystallographica Section A Foundations and Advances
- Vol. 71 (1), 59-75
- https://doi.org/10.1107/s2053273314022207
Abstract
This paper describes the mathematical basis forolex2.refine, the new refinement engine which is integrated within theOlex2program. Precise and clear equations are provided for every computation performed by this engine, including structure factors and their derivatives, constraints, restraints and twinning; a general overview is also given of the different components of the engine and their relation to each other. A framework for adding multiple general constraints with dependencies on common physical parameters is described. Several new restraints on atomic displacement parameters are also presented.Keywords
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