Author:
Bourhis Luc J.,Dolomanov Oleg V.,Gildea Richard J.,Howard Judith A. K.,Puschmann Horst
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.
Publisher
International Union of Crystallography (IUCr)
Subject
Inorganic Chemistry,Physical and Theoretical Chemistry,Condensed Matter Physics,General Materials Science,Biochemistry,Structural Biology
Cited by
1040 articles.
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