title: Diffraction-geometry refinement in the DIALS framework.
abstract: Rapid data collection and modern computing resources provide the opportunity to revisit the task of optimizing the model of diffraction geometry prior to integration. A comprehensive description is given of new software that builds upon established methods by performing a single global refinement procedure, utilizing a smoothly varying model of the crystal lattice where appropriate. This global refinement technique extends to multiple data sets, providing useful constraints to handle the problem of correlated parameters, particularly for small wedges of data. Examples of advanced uses of the software are given and the design is explained in detail, with particular emphasis on the flexibility and extensibility it entails.
authors.affiliation: STFC Rutherford Appleton Laboratory, Didcot OX11 0QX, England.
authors.forename: David G
authors.initials: DG
authors.lastname: Waterman
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: Graeme
authors.initials: G
authors.lastname: Winter
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: Richard J
authors.initials: RJ
authors.lastname: Gildea
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: James M
authors.initials: JM
authors.lastname: Parkhurst
authors.affiliation: Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
authors.forename: Aaron S
authors.initials: AS
authors.lastname: Brewster
authors.affiliation: Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
authors.forename: Nicholas K
authors.initials: NK
authors.lastname: Sauter
authors.affiliation: Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, England.
authors.forename: Gwyndaf
authors.initials: G
authors.lastname: Evans
mesh_terms: D008962:Models, Theoretical
keywords: DIALS framework; centroid refinement; global refinement