Outputting Publication Quality Plots

Rvbben

Hello everyone!

I recently got started with Topas and using jEdit to edit .inp files. I'm new to this programming thing and a lot of things I don't understand or am not sure if I'm doing them right.

I would like to be able to export the Rietveld chart data so I can plot it in other programs like Origin. I have tried following the tutorials on Topas wiki forum and have also shown all Jhon's YT videos.
https://topas.awh.durham.ac.uk/doku.php?id=outputting_publication_quality_plots and
https://topas.awh.durham.ac.uk/doku.php?id=outputting_publication_quality_plots_using_expgui

I have copied all the macros in the local.inc file and tried to call them in the .inp but it doesn't work and I get errors like this:

*** Error loading sstring_in at.
{ xdd_out }
unknown or misplaced keyword.
at LINE 69
See log file C:\TOPAS_v4topas.log

I honestly don't know what I'm doing wrong, could you give me a hand? Attached is my .inp file.

Thank you very much in advance,
Ruben

24mic0705-rsmix15-copyf2-rietveld-riet-03.txt

4kB

local.txt

17kB

local.txt

17kB

johnsoevans

I haven't looked carefully, but my guess is that you have the output commands in the wrong part of the file (the wrong scope). Do you have them in the xdd section (not in the str section)?

Rvbben

Hello again,

Thank you John for helping me.

Sorry for my ineptitude, but I still can't get it to work. I have tried putting the commands after the xdd section and also after the str section.

Something is still wrong, could it be due to my version of Topas? I don't know.

Could someone modify the .inp to see how it has to look like?

Thanks,
Ruben

24mic0705-rsmix15-copyf2-rietveld-riet-03.txt

4kB

rowlesmr

where do you define your OUT_Ycalc_and_Ticks and OUT_BKG_Fit_Objs macros?

Rvbben

rowlesmr Hi! I defined all macros in the local.inc file. Should I write them inside en .inp file?

rowlesmr

It doesn't matter where they are, but we can't help with the output if we don't know what the output is doing.

Rvbben

Sorry, here is the local.inc file (i have it in this path C:\TOPAS_v4).

local.txt

17kB

rowlesmr

It failed for me with a different error

    Error loading sstring_in 
at  strs

I fixed it by moving the #ifdef block that controls the output to the bottom of the input file, after the str.

#ifdef OUT_Ycalc_and_Ticks_
	#ifdef OUT_PUT_RUN_
		OUT_Ycalc_and_Ticks(liveplot_output.ascii)
	#endif
#else
	#ifdef OUT_BKG_Fit_Objs_
		#ifdef OUT_PUT_RUN_
			OUT_BKG_Fit_Objs(liveplot_output.ascii)
		#endif
	#endif
#endif

Rvbben

rowlesmr

Hi again.

It still gives me problems:

*** Error loading sstring_in at
{ xdd_out }
unknown or misplaced keyword.
at LINE 61
See log file C:\TOPAS_v4\topas.log

Maybe it is related to my Topas version? Should new files appear in the same folder I'm working on?

local.txt

17kB

24drx0669-rs1915-copy-rietveld-2-riet-04.txt

3kB

rowlesmr

can you also attach the topas.log file? It will help in see what the parser is doing, as well as (hopefully) replicating the exact error you have. lso would be good to attached the data file, if possible.

Are you running v4 or v4.2?

I've reserected my 4.2 and will check it later

Rvbben

rowlesmr

Please find attached the files. I am running Topas v4.0

I can't share the raw data of the new structure, but I have tried to refine another one already published and I still have the same problem with the output. The files I am attaching are from this already published structure (PXRD, CIF, INP of the structure, and the topas.log)

Thanks a lot for your help, Rowles

drx-212602-cb13c-ief-9.txt

133kB

drx-212602-cb13c-ief-9-riet-02.txt

4kB

ief-9.txt

208kB

topas.txt

4kB

rowlesmr

OK. Your input file works fr me in v4.2 with no change apart from adding you macro definitions at the beginning.

I'm going with the theory that v4.0 doesn't have the xdd_out keyword. Is upgrading to 4.2 possible? Otherwise, you'd need to change the keyword, maybe to out ? You'd have to compare the manuals between 4.2 and 4. Do you have access to a 4.2 manual?

Rvbben

I tried changing the xdd_out command to out and it did not work. I probably made a mistake in the syntax.
I don't have access to the topas v4.2 tutorial. I tried searching but I can't find the one for my version. could you share it with me?
I may be able to use Topas6 at some point, but we only have one license and I don't have access to it whenever I want.