sequential revinement Topas V6 (Bruker)

hedenbergite

Hi all, I am using TopasV6 from Bruker and honestly I am novice in launch mode. As we have to handle large numbers of synchrotron data, I am learning to do sequentials. Still struggle a lot, but at least some simple things work now.

I wonder if there is a possibility to have written out a backup file (inp?) with refined parameters for each scan, at the moment I am using

Backup_INP
out_file = Concat(String(INP_File), ".INP")
#list File_Name Temperature {
00-Al2O3_HT.raw 30
01-Al2O3_HT.raw 50
02-Al2O3_HT.raw 100
(...)
prm !te =Temperature(Run_Number);:1000 '
macro filename { File_Name(Run_Number) }

but here I only get a backup for the first inp file I start with and the inp for the refinement for the last one. I would like to have something with refinement parameters in the INP format for every scan done. I have also tried to add:
system_before_save_OUT { copy INPFILE##.inp INPFILE####RUNNUMBER####ident##.inp }
(put it in agter Backup_INP)
but I saw no real action.

Maybe someone can give me a hand?

Thanx
Günther

rowlesmr

Hi Günther

Does this answer any of your questions?

https://topas.awh.durham.ac.uk/doku.php?id=sequential_refinements

Matthew

johnsoevans

I'm not sure if the wiki page has a "save an INP file each time" command? Sorry if it does! The snippet below is from Chapter 12 of the Topas Rietveld book and is one possibility. It looks similar to what you tried though.
In practice I rarely do this as you end up with 1000s of INP files and it's normally easiest just to fit a specific pattern from the master INP file.

out_file = Concat(String(INP_File), ".out");                        ‘ create an output file
system_after_save_OUT                                    
{
  copy INP_File##.out INP_File##Run_Number##.out ‘save an individ. copy of the output file
  copy INP_File##.out INP_File##.inp             ‘ create the next input file
}

hedenbergite

johnsoevans
Hi John, thanx a lot, this solves my question. Indeed I will not do this many times but I try to understand things. Fullprof sequ creating a pcr file for each scan done, so I was wondering how to to similar in TOPAS.
Günther