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Example: Expand a Data Set

In the following example, the current data set is expanded by
application of the two crystallographic symmetry operators and
by application of the Hermitian symmetry operator (i.e.,
computation of the Friedel mate). Only selected reflections
are expanded. The resulting data set
comprises a full sphere of data. After the operation, one has to
turn off the symmetry operators explicitly.
SYMMetry=( x, y, z)
SYMMetry=( -x, y+1/2, -z)
HERMitian=TRUE
RESOlution 8. 2.
FWINdow 0.1 100000.
EXPAnd
SYMMetry RESEt
HERMitian=FALSE

To produce a hemisphere of data in ,
use the following sequence of statements:
SYMMetry=( x, y, z)
SYMMetry=( -x, y+1/2, -z)
RESOlution 8. 2.
FWINdow 0.1 100000.
HERMitian=FALSE
EXPAnd
SYMMetry RESEt
HERMitian=TRUE
REDUce

*Xplor-NIH 2023-11-10*