Re: [ccp4bb] Arp/warp space group P 21 2 21

Dear Victor I'm glad that you see the desirability of updating Arp/warp to allow any setting. I'm a recent convert to this idea myself Best wishes Phil On 11 Jun 2008, at 09:17, [EMAIL PROTECTED] wrote: Thanks very much to everybody for useful discussion on space groups, axes and

Re: [ccp4bb] Arp/warp space group P 21 2 21

PROTECTED] On Behalf Of Victor Lamzin Sent: 10 June 2008 16:45 To: PhilEvans Cc: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Arp/warp space group P 21 2 21 Dear Phil, One reason has been simplicity - many ARP/wARP modules operate with space group number only. For space group 18 this would mean P21212

Re: [ccp4bb] Arp/warp space group P 21 2 21

Thanks very much to everybody for useful discussion on space groups, axes and ARP/wARP. I would particularly refer to the argument on space group uncertainty in data processing and a need to have convenient means to screen various space groups and axes settings for, e.g. automated molecular

Re: [ccp4bb] Arp/warp space group P 21 2 21

seems to be a 'non-standard' setting. Refmac also has problems with this spacegroup, reindexing to P21 21 2 fixed the problem for me. Clemens Quoting PhilEvans [EMAIL PROTECTED]: Is there a reason why Arp/warp doesn't like space group P 21 2 21? Phil

Re: [ccp4bb] Arp/warp space group P 21 2 21

Probably because it's not a standard notation. The standard notation is P21212. I would reindex and run again. Klaus PhilEvans wrote: Is there a reason why Arp/warp doesn't like space group P 21 2 21? Phil -- Dr. Klaus Piontek Albert-Ludwigs-University Freiburg Institute of Organic

Re: [ccp4bb] Arp/warp space group P 21 2 21

Dear Phil, One reason has been simplicity - many ARP/wARP modules operate with space group number only. For space group 18 this would mean P21212. Using space group name might be less robust - I remember some compatibility problems when CCP4 introduced spaces into space group names, this