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Manipulating Reflection Data

The DO statement allows one to carry out manipulations on $F_{calc}$ , $F_{obs}$ , $F_{partial}$ , and various other arrays. It can also be used to define a weighting scheme. All operations are carried out for the selected reflections. The selection is accomplished by the xrefin FWINdow and RESOlution statements. The GENErate, EXPAnd, and REDUce statements can be used to complement data, expand the data to

, or reduce the data to an asymmetric unit. For a brief description of the latter three statements, see Section 13.3.

Subsections

Syntax
Requirements
Example: Scaling
Example: Definition of a Weighting Scheme
Example: Application of a $2\sigma$ Cutoff
Example: Generate a Full $F_{calc}$ Data Set
Example: Expand a Data Set

Xplor-NIH 2025-03-21