Output phase contributions from multi-phase refinement

hugh50935

Hi all,

I have a multi-phase refinement, and I'd like to output the pattern contributions for each of the 4 phases (i.e. 4X .xy files containing intensity vs 2theta). I guess it would be similar to ycalc_out, but phase-specific.

I tried phase_out to no avail, then I tried Alan's suggestion in the "Background output" thread of unselecting "use" for all phases but one and using F4 + step refinement + capture, but for some reason this never isolates the individual phase from the total pattern.

I'm figuring this can't be an unusual request, so does anyone have a suggestion or solution?

Thanks for your help.

Cheers,
Hugh

ahhill

Hugh, you should start with something like this in your inp file:

iters 10000
chi2_convergence_criteria 0.001

#define all_contributions_ ' Comment out for individual components
'#define individual_contributions_ ' Comment out for all components

#ifdef all_contributions_
#define background_
#define phase_1_
#define phase_2_ ' add further phases as appropriate
#else #ifdef individual_contributions_
iters 0
'#define background_ ' Comment out components individually
#define phase_1_ ' Only allow one contribution at a time
'#define phase_2_
#endif
#endif

xdd your_data_file.xye
x_calculation_step = Yobs_dx_at(Xo); convolution_step 4

#ifdef background_
bkg ...
fit_obj ...
#endif

lam ymin_on_ymax 0.0001 la 1.0 lo 0.354134 lh 0.1
LP_Factor( 90)

start_X 1.9
finish_X 30
extra_X_right 0.05

do_errors

Zero_Error(zero, 0.00262`_0.00344)
Simple_Axial_Model(axial, 1.09548`_0.86141)

#ifdef phase_1_
str ...
#endif

#ifdef phase_2_
str ...
#endif

Running that in TOPAS gives the individual phases. You could then output them as you wish.

hugh50935

Thanks very much, it works a charm!

Cheers,
Hugh