Thanks Peter. The unfortunate thing is that not all of the programs are
able to understand these different notations, and that they
preferentially use different ones. It would be nice if we all agreed to
standardize. I, personally, have no problem with R 3 2 :H since that is
what it really is.
Steve
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of
Peter Zwart
Sent: Monday, December 14, 2009 4:08 PM
To: [log in to unmask]
Subject: Re: [ccp4bb] H32 or R 3 2 :H
Hi Stephen,
> R32
> H32
> R32 :H
Correct. These are all hexagonal setting. As far as I know, the
hexagonal setting of R32 (R32:H) is the first one that comes up in the
ITvA as is listed a R32. The rhombohedral/primitive setting of R32
(R32:R) comes second in the ITvA, I guess the first setting takes
precedence. H32 is a pdb/ccp4ism.
In my cctbx-skewed view, it looks like this:
R32 == R32:H (== H32; not supported by the cctbx)
R32:R is the primitive setting of R32:H
Appending the setting to the space group makes life easier (no
ambiguities) and you can do more funky stuff if one has the
stomach/need to do so [like "P212121 (a+b,a-b,c)" ].
HTHP
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