Issue with Out_CIF_ADPs in a sequential refinement

lnaglecocco

I'm doing a sequential refinement to ₂₀₀ diffraction patterns from variable-temperature synchrotron XRD. I've figured out a way to get a cif output at each temperature and that works fine:

macro suffix { .cif } macro CIF_Filename( filename, suffix ) { filename##suffix } macro CIF_filename { CIF_Filename( filename, suffix ) } Out_CIF_STR( CIF_filename )

(here, filename is a macro I have defined elsewhere which is the name of the input file - consequently the output cif is of the form "[temp].xye.cif" - and the macro structure is based on information here.

But when I replace "Out_CIF_STR" with "Out_CIF_ADPs" the output cif i get is useless and contains almost no information for Vesta to use for visualisation. This is the entire contents of the CIF:
loop_ _atom_site_aniso_label _atom_site_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K1 K+1 0.0059(9) 0.0059(9) 0.080(4) 0 0 0 Mn1 Mn+3 0.0076(3) 0.0074(3) 0.00593(11) 0.0025(3) 0 0 O1 O-2 0.0087(11) 0.0335(13) 0.0023(8) 0.0000(10) 0 0 O2 O-2 0.0033(9) 0.0226(11) 0.0056(8) 0.0000(9) 0 0

The refinement runs perfectly well but I just want to visualise the ADPs at each temperature. I have used Out_CIF_ADPs before without issue, even with this exact structure (but not in a sequential refinement) so I've no idea what is going wrong here. Hoping someone may spot what I'm doing wrong!

johnsoevans

A quick guess as away from office.

From memory, i think that adps macro has two stages - it writes the structural bit then writes the adps loop to the same file. Is the way you have things set up overwriting the first part of the output when the adps bit is written? You might get a clue from the output in the window that reports r-factors. You can see there what’s being written when.

lnaglecocco

I figured out my problem. The Out_CIF_ADPs requires the Out_CIF_STR to function properly. I updated the code that wasn't working as follows:
macro suffix { .cif } macro CIF_Filename( filename, suffix ) { filename##suffix } macro CIF_filename { CIF_Filename( filename, suffix ) } Out_CIF_STR( CIF_filename ) Out_CIF_ADPs( CIF_filename )

It works now. Thanks for the quick response John - and Merry Christmas! 🎄

lnaglecocco

I originally just had the following:
macro suffix { .cif } macro CIF_Filename( filename, suffix ) { filename##suffix } macro CIF_filename { CIF_Filename( filename, suffix ) } Out_CIF_ADPs( CIF_filename )

I.e. I forgot to include Out_CIF_STR( CIF_filename )