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
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!