Dear professor Brian Toby and all,
I seen your mail about the creating of exp file
fore GSAS programme, excellent. someone interested for writing the
programme and expand it . I am using retica (LHMP) programmes for the
refinement of PXRD patters. But I am not familier in the GSAS programme.
I try to install and work in GSAS and create a exp files for that. I will
learn GSAS and use effectively in future. Your suggestion is more
valueable for X-Ray powder analysis scientists and researchers like me.
Thank you,
Advanced congratulations,
with regards
Murugesan.S
On Fri, 31 Aug 2001, Brian Toby wrote:
> > I need to make Rietveld analysis with big amount of data files and I would
> > like to ask you if you know is it possible to make GSAS refinement for many
> > files at the same time or is there some procedure to do analysis
> > automatically for some consequence of files.
>
> I agree that this is a valuable task, but I seem to have enough to do
> already. I will suggest, though, that a fair amount of the groundwork in
> reading & writing GSAS files, as well as running GSAS programs can be
> performed using code in EXPGUI. I am happy to help, if someone else
> wants to take this task on.
>
> As an example, below is a short tcl script that creates a new .EXP file
> based on a template, changing the data file, the title, a,b & c and then
> runs
> POWPREF & GENLES. I wrote it quickly, so the script would need some
> neatening up so that it could be run on Windows & Unix.
>
> # basic definitions needed by EXPGUI routines
> set expgui(gsasdir) /home/gsas
> set expgui(gsasexe) /home/gsas/exe
> set env(GSASBACKSPACE) 1
> set expgui(autoiconify) 0
> set expgui(debug) 0
> # source files
> source ${expgui(gsasdir)}/expgui/readexp.tcl
> source ${expgui(gsasdir)}/expgui/gsascmds.tcl
> # load exp file
> cd /home/toby/test/
> expload GARNET.EXP
> mapexp
> # make changes
> expinfo title set "GARNET 300K"
> histinfo 1 file set GARNET300.RAW
> phaseinfo 1 a set [expr 1.0001 * [phaseinfo 1 a]]
> phaseinfo 1 b set [expr 1.0001 * [phaseinfo 1 b]]
> phaseinfo 1 c set [expr 1.0001 * [phaseinfo 1 c]]
> # save & run
> expwrite GARNET300.EXP
> forknewterm POWPREF "$expgui(gsasexe)/powpref GARNET300"
> forknewterm GENLES "$expgui(gsasexe)/genles GARNET300"
>
> Anyone who has read this far without losing their last meal is welcome
> to contact me.
>
> Brian
>
>
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