Get(number_of_parameters) ?

rowlesmr

I'm trying to output the number of parameters used in my refinement.

Topas v5 techref (p. 116) says that you can use Get(number_of_parameters).

I'm using it in a str scope as

out "output.txt" append
load out_record out_fmt out_fmt_err out_eqn {
....
"\t%10.9f " "\t%10.9f " = Get(number_of_parameters);
....
}

and it is reporting 0.

Is this the correct way of using it?

rowlesmr

Bumping this.

I'd like to be able to use the number of parameters (and datapoints) in a definition of chi2.

Additionally, is there a way to get the number of datapoints in the refinement?

I can brute force it by

xdd_sum N = Yobs-Yobs + 1; : 0

but that seems a little heavy handed.

rowlesmr

Anyone?

alancoelho

I just checked and Get(number_of_parameters) has the wrong attribute assigned in RTTEM9.DXX

The problem can be fixed with a new RTTEM9.DXX file. Send me your TA.DXX file and I will send a new RTTEM9.DXX file.

alancoelho

Hi again Matthew

I made a mistake, use Get(number_independent_parameters) instead of Get(number_of_parameters)

cheers
alan

rowlesmr

Thanks Alan, that works for me.

Is there a way to Get(chi2) so I can write it to a file, or back to the input file somewhere else?

alancoelho

For the global Chi2 then place at the top of the file the following:

local chi2 = (Get(r_wp) / Get(r_exp))^2;
out chi2.txt
Out(Get(r_wp), "r_wp %11.6f\n")
Out(Get(r_exp), "r_exp %11.6f\n")
Out(chi2, "chi2 %11.6f")

The file chi2.txt should then look something like:

r_wp 7.383667
r_exp 2.894792
chi2 6.505930

Note, r_wp etc... can also be xdd dependent and placing the above at the xdd level will output the xdd equivalent.

rowlesmr

New macro: http://topas.dur.ac.uk/topaswiki/doku.php?id=alt._gof

Taken from Henn, J. 2016. "An Alternative to the Goodness of Fit." Acta Crystallographica A 72 (6): 696-703.