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Next: Partial Structure Factors Up: Manipulating Reflection Data Previous: Example: Generate a Full


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 $P_1$, 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 2025-11-07