report error with phase_out

remo

Hi

I have successfully applied the Anisotropic_crystallite_size macros by Dominique Ectors (see user macros).
http://topas.dur.ac.uk/topaswiki/doku.php?id=anisotropic_crystallite_size

As part of this set of macros, the AnisoCSout(file) macro generates an output file summarising the results.

The following table reports HKL dependent sizeL parameters.

Is it possible to append the parameter errors of sizeL to this table?
I have tried a lot, found things like out_fmt_err, etc., but just don't seem to succeed.

Out_String(" H K L M 2Th D phi theta phirot thetarot <L_surf>\n")
phase_out file append load out_record out_fmt out_eqn

{
"%4.0f" = H;
"%4.0f" = K;
"%4.0f" = L;
"%4.0f" = M;
"%8.3f" = 2 Th Rad;
"%8.3f" = D_spacing;
"%8.3f" = phi;
"%8.3f" = the;
"%8.3f" = phirot;
"%8.3f" = therot;
“%8.3f\n" = sizeL; ' <——— I would like append the esd of this parameter to the list
}

Many thanks in advance!

Remo

alancoelho

Hi Remo

Try the following:

phase_out file append
load out_record out_fmt out_eqn
{
"%4.0f" = H;
"%4.0f" = K;
"%4.0f" = L;
"%4.0f" = M;
"%8.3f" = 2 Th Rad;
"%8.3f" = D_spacing;
"%8.3f" = phi;
"%8.3f" = the;
"%8.3f" = phirot;
"%8.3f" = therot;
“%8.3f " = sizeL; ' <——— I would like append the esd of this parameter to the list
}
out_fmt_err “%8.3f\n" = sizeL

Let me know if it works
cheers
alan

remo

Thanks Alan, formally it seems to work with

phase_out file append
load out_record out_fmt out_eqn

{
"%4.0f" = H;
"%4.0f" = K;
"%4.0f" = L;
"%4.0f" = M;
"%8.3f" = 2 Th Rad;
"%8.3f" = D_spacing;
"%8.3f" = phi;
"%8.3f" = the;
"%8.3f" = phirot;
"%8.3f" = therot;
"%8.3f" = sizeL;
}
load out_record out_fmt_err out_eqn { "%8.6f\n" = sizeL; }

}

However, the reported error value is 0, as if there is no error propagation?

Remo

rowlesmr

have you included do_errors in your input file?

aacorrao

Stumbled on this post and figured I should share another workaround for getting errors out of the anisotropic size broadening macros from Dominique Ectors. I edited the macro "AnisoCSgout" to export error along with the parameter values.

Here is what the exported file will look like:

rx-radius_surf: 5.452 +/- 0.008934 nm // rx-radius_vol: 8.358 +/- 0.013921 nm
ry-radius_surf: 5.452 +/- 0.008934 nm // ry-radius_vol: 8.358 +/- 0.013921 nm
rz-radius_surf: 4.186 +/- 0.007414 nm // rz-radius_vol: 6.417 +/- 0.011525 nm
Volume_surf: 781.817 +/- 2.912408 nm^3 // Volume_vol: 2816.618 +/- 10.790473 nm^3
<True CS>_surf: 9.212 +/- 0.011439 nm // <True CS>_vol: 14.122 +/- 0.018034 nm

Distribution parameters
Tau: 1.5330 +/- 0.000457

Here are the additions to the macro (commented lines show changes):

Out_String("Model parameters \n")
Out_String(" (1) Ellipsoid / (2) Cylinder / (3) Cuboid \n")
Out(modx, " Model: %1.0f \n\n")
Out(h1," z-axis hkl: %8.3f") Out(k1," %8.3f") Out(l1," %8.3f \n")
Out(px, " Rotation phi: %8.3f") Out(tx, " theta: %8.3f \n\n")
Out(h2," x-axis hkl: %8.3f") Out(k2," %8.3f") Out(l2," %8.3f \n")
Out(nx, " Additional rotation nu: %8.3f \n\n")
Out(ax," rx-radius_surf: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm " = ax; } 'added by AC October 2020
Out(ax*taux,"// rx-radius_vol: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm\n" = ax*taux; } 'added by AC October 2020
Out(bx," ry-radius_surf: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm " = bx; } 'added by AC October 2020
Out(bx*taux,"// ry-radius_vol: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm\n" = bx*taux; } 'added by AC October 2020
Out(cx," rz-radius_surf: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm " = cx; } 'added by AC October 2020
Out(cx*taux,"// rz-radius_vol: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm\n" = cx*taux; } 'added by AC October 2020
Out(vole," Volume_surf: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm^3 " = vole; } 'added by AC October 2020
Out(vole*taux*taux*taux,"// Volume_vol: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm^3\n" = vole*taux*taux*taux; } 'added by AC October 2020
Out(larea," <True CS>_surf: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm " = larea; } 'added by AC October 2020
Out(larea*taux,"// <True CS>_vol: %8.3f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f nm\n\n" = larea*taux; } 'added by AC October 2020
Out_String("Distribution parameters \n")
Out(taux," Tau: %8.4f +/- ")
load out_record out_fmt_err out_eqn { "%8.6f\n" = taux; } 'added by AC October 2020

Best,
Adam

de

Very nice in deed.
I'll link this post on the macro page.
Thank you Adam
Cheers
Dominique