Outputting ticks

matscillanito

Hi everyone,

I'm fairly new to TOPAS and I am looking to output my calculated, observed, difference, and ticks to plot on Origin Labs, however this is what I have in my jEdit script:

/*
xdd_out Cc_2.txt load out_record out_fmt out_eqn
{
" %11.5f\t " = X;
" %11.5f\t" = Yobs;
" %11.5f\t" = Ycalc;
" %11.5f\n" = Yobs-Ycalc;

'*/

I'm not sure what I need to add here to output the ticks too? I'm essentially trying to plot what is visualised by Topas once a refinement is ran.

Thanks!

rowlesmr

Have a look at

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

Does that do what you're after?

matscillanito

rowlesmr seems to not work. Tried playing around with similar macros but to no avail. I've attached the .inp and .cif for a closer look

tfxv-1.txt

120kB

and

ama2.txt

4kB

johnsoevans

Try the macros below. You can either just give a filename, or specify the y value for the tics.

macro Rietveld_Tics_2th(filename) { Rietveld_Tics_2th(filename,0) }
macro Rietveld_Tics_2th(filename,yposn)
{
      phase_out filename load out_record out_fmt out_eqn   {
       	"%14.5f" = 2* ArcSin(Lam/(2*D_spacing)) * (360/(2*Pi)); 
        " %9.2f"  = yposn;
       	" %3.0f" = H; 
         " %3.0f" = K;
         " %3.0f\n" = L;
      }  
}

matscillanito

johnsoevans unfortunately doesn't work, I'm trying to obtain the tics for my two phases - I only manage to successfully get the Yobs/Y calc etc.

But I don't get any output for the tics after including the macro. Really not sure where I'm going wrong with this!

ama2.txt

4kB

tvx1.txt

80kB

johnsoevans

Gosh, that's a complicated INP file.
I think the problem is that you've defined the macro, but you haven't called it.
You need the macro as defined above in your INP file or in local.inc, then have a line in your INP file that says:
Rietveld_Tics_2th('phase1.tics') or Rietveld_Tics_2th(phase1.tics',-10)
You'll need one of these lines for each str that you want tics for.

matscillanito

johnsoevans thanks a lot for this! I'm getting there! I have as follows:

Rietveld_Tics_2th(phase1.tics)
Rietveld_Tics_2th(phase2.tics)

macro Rietveld_Tics_2th(filename) { Rietveld_Tics_2th(filename,0) }
macro Rietveld_Tics_2th(filename,-2000)
{
phase_out filename load out_record out_fmt out_eqn {
"%14.5f" = 2* ArcSin(Lam/(2D_spacing)) * (360/(2Pi));
" %9.2f" = -2000;
" %3.0f" = H;
" %3.0f" = K;
" %3.0f\n" = L;
}
}

when opening the text/tic files, they're identical - is this normal? are the text files just a combination of both phase tics?

Apologies for all the silly questions, I really appreciate the help!

rowlesmr

The Rietveld_Tics_2th(phase_n.tics) needs to go within the str block of the phase you want to report on. If you just bung in two calls, it will either report twice on the str block in whose scope you're in, or will error if not in a str scope.

matscillanito

Sorted it out! Thanks so much for all the help @johnsoevans @rowlesmr 🙂!