get space group number

rowlesmr

Hi all

Does anyone know of a way to get the number of a space group?

Get(sp_grp_char) returns what ever was enter against the space_group keyword, be it number, or other designation.

I'd like to get the number, irrespective of how the space group was entered.

Bonus points if it works in v5-7. :)

Matthew

alancoelho

I dont think there is a way using Get. You can of course look into the *.sg file in the sg dorectory.

rowlesmr

I was hoping to do it all in an input file. I'm writing cifs, and need to get the crystal system. It isn't that important, so I may skip it.

Is there a way to get the index in a for xdds or for strs {} construct?

pmetz

This would be a nice feature, e.g. for calling some of the WPPM macros, where space group number is needed and must be typed redundantly.

str
   space_group "abc123"
   ...
   WPPM_Strain_InvariantWilkens(rhoc, rhov, Rec, Rev, burger, wsg, E1, E2) ' <-- wsg == SG No. of "abc123"
   ...

iangie

Could this macro be of any help?
https://topas.awh.durham.ac.uk/doku.php?id=space_group_number#macro_to_return_space_group_number_based_on_space_group_symbol