Re: [ccp4bb] H32 or R 3 2 :H

2009-12-15 Thread Ronald E Stenkamp
I appreciate learning that the R32/H32 tangle was based on a wwPDB recommendation. For some reason, I find it calming to view this as a PDB issue and not a ccp4 one. Ron On Tue, 15 Dec 2009, Eleanor Dodson wrote: Just a correction - ccp4 had NOTHING to do with H32 definitions - just followe

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-15 Thread George M. Sheldrick
I think that we have been here before. It is a lot less confusing for users if the program checks the cell dimensions to see which setting is being used. For example SHELXC will interpret both "R 3 2" and "h32" correctly for either hexagonal or primitive rhombohedral axes. There is really no exc

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-15 Thread Martyn Winn
I have no opinion on what should be written (such debates are a world of pain) but I tried to make csymlib accept anything. I tried ncont (as an example of a C++ program) and contact (as an example of a Fortran program) and both seemed happy with such a CRYST1 line. CCP4 is pretty heterogenous, so

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-15 Thread Nathaniel Echols
On Tue, Dec 15, 2009 at 9:40 AM, Eleanor Dodson wrote: > Yes, the PDB required format is H 32 - but the xHM symbol is: 'R 3 2 :H' > > I guess the PHENIX group are trying to pressurise the wwwPDB to change.. > You'd have to ask Ralf. Besides, it isn't just PHENIX/CCTBX that uses this notation: h

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-15 Thread Eleanor Dodson
Just a correction - ccp4 had NOTHING to do with H32 definitions - just followed the wwwPDB requirements.. there were bitter arguments over accepting it from many! E Peter Zwart wrote: Hi Stephen, R32 H32 R32 :H Correct. These are all hexagonal setting. As far as I know, the hexagonal set

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-15 Thread Eleanor Dodson
Yes, the PDB required format is H 32 - but the xHM symbol is: 'R 3 2 :H' I guess the PHENIX group are trying to pressurise the wwwPDB to change.. symbol Hall ' R 3 2"' symbol xHM 'R 3 2 :H' symbol old 'H 3 2' Anyway as a mere user compromise is probably the simplest solution! Eleanor Ja

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-14 Thread Soisson, Stephen M
. Steve -Original Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Peter Zwart Sent: Monday, December 14, 2009 4:08 PM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] H32 or R 3 2 :H Hi Stephen, > R32 > H32 > R32 :H Correct. These are all hexagona

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-14 Thread Peter Zwart
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 ta

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-14 Thread Soisson, Stephen M
denote the hexagonal setting of R32: R32 H32 R32 :H Can't we all just get along? -Original Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Eleanor Dodson Sent: Monday, December 14, 2009 12:05 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] H32 or R 3 2 :H

Re: [ccp4bb] H32 or R 3 2 :H

2009-12-14 Thread James Stroud
Disclaimer: Phaser is the greatest MR program I've ever seen. However: "The Hermann-Mauguin space group symbol is given without parenthesis, e.g., P 21 21 2 and using the full symbol, e.g., C 1 2 1 instead of C 2." -- The RCSB http://deposit.rcsb.org/adit/docs/pdb_atom_format.html I don'

[ccp4bb] H32 or R 3 2 :H

2009-12-14 Thread Eleanor Dodson
hypFdemo_28.pdb: CRYST1 58.351 58.351 155.876 90.00 90.00 120.00 R 3 2 :H 1 I dont hold a candle for either of these SGs but Phaser is now outputting the R 3 2 :H and many many other CCP4 programs are then falling over Can the symlib be modified to accept both? Eleanor