The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment –<i>Olex2</i>dissected

J. Bourhis, Luc; V. Dolomanov, Oleg; J. Gildea, Richard; A. K. Howard, Judith; Puschmann, Horst

doi:10.1107/s2053273314022207

Public

The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment –Olex2dissected

Published in Acta Crystallographica Section A Foundations and Advances • Dec 5, 2014

Authors:

Luc J. Bourhis

Oleg V. Dolomanov

Richard J. Gildea

Abstract

This paper describes the mathematical basis for olex2.refine, the new refinement engine which is integrated within the Olex2 program. Precise and clear equations are provided for every computation performed by this engine, including structure factors and their derivatives, constraints, restraints an...

Subject

Computation

Relation (database)

Basis (linear algebra)

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