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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

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[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)

.
.
.


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


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


The following screen dump shows the creation of both GSAS and Crystals macros in the same file.

Excel in action


ATOM constraints and restraints macros being generated in EXCEL.

Excel in action


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