Example: Generate a Full Data Set

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Example: Generate a Full $F_{calc}$ Data Set

In the following example, it is assumed that the atoms, atomic-form factors, and symmetry operators are well defined. GENErate sets all newly created $F_{obs}$ to one, except for systematic absences, which are indicated by a zero value. The following example also works if there are reflections already present. In this case, GENErate complements the existing reflections so that a full asymmetric unit within the specified resolution limits is produced.

FWINDow 0.1 100000.
RESOlution 8. 2.
GENErate
UPDAte
WRITe REFLection FCALc END

Xplor-NIH 2024-09-13