It certainly used to be the case in Coot that if you declared the
space group as R3 it assumed rhombohedral setting
In Pointless I've got quite a lot of kludge code to cope with
rhombohedral space groups between CCP4, clipper & cctbx libraries :-(
Phil
On 6 Oct 2008, at 13:54, Winter, G (Graeme) wrote:
Hi Phil,
I recently had a problem where ctruncate would not recognise H3 -
apparently it is "not a spacegroup" to Kevin and hence to clipper. It
wrote out R3 instead.
Could this be part of the problem?
Cheers,
Graeme
-----Original Message-----
From: Mailing list for users of COOT Crystallographic Software
[mailto:[EMAIL PROTECTED] On Behalf Of Phil Evans
Sent: 06 October 2008 13:52
To: [email protected]
Subject: symmetry pick
In 0.5 (revision 1444) from Bill Scott's web site
I have a molecule in space group H 3. The symmetry molecules are
correctly displayed, but if I (middle-mouse) click to centre on a
symmetry-related atom I get
Model atom pick failed.
Trying symmetry pick
Spgr_descr: No such HM symbol
Oops, trouble. No such spacegroup
(0) CA /1/chainid="M"/377/ILE, occ: 1 with B-factor: 357.9 element:
C at (49.6513,26.4338,60.5843)
Found Symmetry atom pick
Despite the message the molecule is recentred on the correct atom (and
can be labelled correctly with shift-click)
Phil
