Unix scripts for use with Xtal data
This page identifies some unix shell scripts which
could be useful for a variety of Xtal related data handling tasks.
Most users will NEVER need to use these scripts, but they are given
here as examples of how to set up some specialised processing if
you are inclined to do this locally.
None of these examples are guaranteed to work on your OS version
(especially if you use Windows! :-) and no liability is accepted
for any damages or losses incurred in their use.
-
xtal.sh xtal invokation script under
unix
-
xtal.bat xtal invokation script under
Win32 DOS console
-
xtal.com xtal invokation under VMS
Xtal_3.6 refinement scripts
-
start
Ever wanted to check STARTX for consistency with every space group
in the SYMMAP space group listing? This script lets you do it!
(well - almost every space group)
-
newabs
James R. Hester's method of repeatedly running ABSORB and SORTRF to
optimize the crystal shape according to the reflection Merging
R-factor.
-
newabs1
An alternative method of the same.
-
rfactors
A unix awk script to strip out the vital statistics from a CRYLSQ
listing and list then on standard out
-
extscal
Run repeated least squares structural refinments, varying the scale
factor and the extinction parameter (notoriously correlated) to
determine a 2D R-factor map.
-
shiftm and shiftit2
These two scripts combined permit you to specify atomic positional
parameters which will be "wiggled" by +/- some fixed amount in
order to escape from some envisaged local minimum in the CRYLSQ
least squares surface.
CIF browsers interfacing to Netscape
Utilities for presenting bond lists, etc.
-
bonds
Some trivial reformatting of the BONDLA .lst list file using
awk.
-
eigenvectors
Strip the Uij vibration tensors from a CRYLSQ .pch refined
parameter punch file and pipe them into a MathematicaTM
process for eigenvector/eigenvalue decomposition.
-
spam
Some trivial reformatting of the CRYLSQ .pch list file using awk
-
conpsfilt
Scale and translate pre xtal3.6 CONTRS postscript files such that
the bounding box is set to a user specified dimension (in pt -
72pt/inch), the map borders are translated to the bounding box
origin and the map is scaled to fit in the bounding box- preserving
the aspect ratio.
-
conps36.pl
A perl script to do for xtal3.6 CONTRS postscript images what
conpsfilt.csh does for pre xtal3.6 postscript images.
Other
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