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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=FALSETo 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 2024-09-13