HKL file Operations
Prints detailed information about reflections used in the refinement.
omit
h k l
Inserts
>>OMIT h k l
instruction in the ins file. Use>>delIns omit
to remove all the OMITs from the INS file header.
>>omit val
Inserts
OMIT h k l
for all reflections with $|{F_{o}}^2 - {F_{c}}^2| > val$
omit s 2theta
Inserts
>>OMIT s 2theta
instruction in the ins file
hkledit
[h k l]
Brings up a dialogue, where “bad” reflections from the Shelx lst file and all its constituent symmetry equivalents can be inspected and flagged to be excluded from the refinement. In contrast to the
>>OMIT h k l
instruction, which excludes the reflection and all it equivalents, this dialogue allows the exclusion of those equivalents that are actually outliers. If a particular reflection is specified, this particular reflection and all its constituent equivalents can be viewed.
hklexclude
[-h=h1;h2;.. -k=k1;k2.. -l=l1;l2.. [-c]
This function provides a mechanism to reversibly exclude some reflections from refinement (these reflections will be moved to the end of the .hkl file so they appear after the
0 0 0
reflection).
- -c: option controls how the given indices are treated. If no -c option is provided, then any reflection having any of the given h, k or l indices will be excluded; otherwise only reflections with indices within provided h, k and l will be excluded.
hklappend
-h=h1;h2;.. -k=k1;k2.. -l=l1;l2..
Acts in the opposite way to
>>excludehkl
.
hklview
[-h=h1;h2;.. -k=k1;k2.. -l=l1;l2.. [-c]
Shows the reflection currently used in the refinement (use CTRL+T a few times to centre on the reflection view).