HKL File Operations

hklstat

Prints detailed information about reflections used in the refinement.

omit

h k l

Inserts 'OMIT h k l' instruction in the ins file

omit

val

Inserts 'OMIT h k l' for all reflections with  .

omit

s 2theta

Inserts 'OMIT s 2theta' instruction in the ins file

edithkl

[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 constrast to the OMIT h k l instruction, which  excludes the reflection and all it equivalents, this dialogue allows to exclude those equivalents that are actually outliers.

If a particular reflection is specified, this particular reflection and all its constituent equivalents can be viewed.

excludehkl

-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 not -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.

appendhkl

-h=h1;h2;.. -k=k1;k2.. -l=l1;l2..

Acts in the opposite way to excludehkl

For more advanced HKL processing, a Python script may be used. A sample hklf5.py script is provided in {Olex2 folder}/etc/scripts. The script can be copied and modified to accommodate any particular twinning law and run inside Olex2. The script allows creating an HKLF 5 file where reflections which belong to different twin components are assigned different batch numbers. To run a python script in Olex2 use the following command to load the script:

>>@py -l

This command shows a 'File Open' dialog, a python script can be selected. After loading the script can be modified and executed by pressing OK.