download cif ?

tvkkarthik

hi, i am new to topas software, i did the ritveld refinement of my sample, now how to downlaod the cif file ?

rowlesmr

You can use the inbuilt CIF export in launch mode, or you can use my pdcif library to export. See https://topas.awh.durham.ac.uk/doku.php?id=out_pdcif

MartiMarasi

Hi,
I have the file local.inc in the path "C:\TOPAS7\local.inc", in the same path also the file cif.inc with the macro as in the image

however, the macro for CIF creation gives me the error "{ Out_pdCIF } unknown or misplaced keyword."
is there something I still have to do?

what is the inbuilt CIF export function in launch mode?
thanks!

MartiMarasi

I have an update, when click on local.inc on the menu on the left, this is the error I have:

but the file exist in the TOPAS main folder

what can be the problem? should I create a new file?

johnsoevans

That warning says that your vscode/topas-editor doesn't know the directory where topas is installed on yoru computer. You should have selected this as part of the topas-editor installation. If you got to the "VS Code + TOPAS setup" menu you can reset it using "Set TOPAS directory".
Try opening cif.inc directly from your TOPAS directory. If it's Matthew's cif.inc you shouldbe able to search for "macro Out_pdCIF(". For me it's line 1651. If it is there, then the problem is probably the syntax in your INP file.
By the built-in export Matthew probably just meant using "Out_CIF_STR(temp.cif)" in your INP file.