CCP14
Methods, Problems and Solutions
GSAS (General Structure Analysis System) Rietveld powder diffraction and Single Crystal software
Creating Macros to Run in GSAS/EXPEDT
The CCP14 Homepage is at http://www.ccp14.ac.uk
[The reference to use for GSAS in any resulting publications is:
A.C. Larson and R.B. Von Dreele, "General Structure Analysis System
(GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (1994).]
One Method: using the @M option in EXPEDT and type away to create the macro
Date: Wed, 14 Mar 2001 14:40:01 -0700
To: Lachlan Cranswick [lachlan@ldeo.columbia.edu]
From: vondreele@lanl.gov (Bob Von Dreele)
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You can make your own macros - use the @M command anywhere you want to
start. I recommend adding a comment on each line entered in order to make
sense of the result. Just add the comment after a ! on each line entered
into expedt.
Bob
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Another Method: use a spread-sheet such as EXCEL
- Edit your macro in a spread-sheet such as EXCEL. If doing constraints and some
types of restraint, you can create simple formula to extend the constraints.
- Copy and paste into a text editor such as the freeware
PFE
Substitute the TABS for spaces (In PFE, highlight a TAB, then press the F3 [or Edit, Replace]
key to replace. Save the file.
- Macro can be imported into EXPEDT using the @r command
Also refer to
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The following screen dump shows the creation of both GSAS and Crystals macros in the
same file.
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ATOM constraints and restraints macros being generated in EXCEL.
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