Outputting plots of individual phases

helenmc

Hello all,
I'm currently preparing a figure and would like to show each of the phases' contributions to the pattern (basically what you get when you highlight the phase in the TOPAS fit window)- is there a simple way to output this?

(I'm using synchrotron data and TOPAS 4.2)

Thanks for your help!

helenmc

I've made some progress since,

xdd_out phase_1.txt
load out_record out_fmt out_eqn { " %11.5f " = X; " %11.5f\n" = Ycalc;}}

Does output the contribution for phase_1 - but when I repeat it for the other (I'd like output from four phases, and three peaks) I only get the output of phase_1.

alancoelho

Hi Helen

There's no way to directly output individual phases as a function of the x-axis. You can you phase_out to output phase data as a function of peak position (ie. Th, Xo, D_spacing etc...).

You can output a phase as a function of the x-axis by simply having just one phase active in the INP file and then run with iters set to 0; for example,

iters 0
xdd...
xdd_out OUTPUT.xy load out_record out_fmt out_eqn
{
" %11.6f " = X;
" %11.6f\n " = Ycalc;
}

/*
bkg 0
*/
str... ' 1
scale 0

str... ' 2

/*
str... '3
*/

Here Ycalc will comprise str (2) only and it will be saved to OUTPUT.xy. This because bkg and str (3) are commented out and str (1) has a scale of zero.

Cheers
Alan

helenmc

Thanks for getting back to me Alan, I'll do that.

alex

Hi everyone,

I notice this thread is a couple of years old. I have exactly the same question. Does this answer still apply?

mfisch

In Topas 6 (maybe also 5) you can easily do that by switching on "Show single peak curves" and then "Save if displayed Yobs, Ycalc, ...."

Or do as Alan said:

1. Finish the refinement
2. Add "iters 0"
3. Comment out all but phase_1
xdd_out Phase_1.xy load out_record out_fmt out_eqn
{
" %11.6f " = X;
" %11.6f\n " = Ycalc;
}
4. Do for all the other phases.

BTW: This is unfortunately the only method to plot single peaks (d_Is...)

iangie

Hi mfish,

>easily do that by switching on "Show single peak curves"
This only works for GUI mode, individual contribution of xo_Is or d_Is simply does not show up in Launch Mode (even in v6).

Cheers!