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 excuse for introducing another unnecessary incompatibility.
George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582 On Tue, 15 Dec 2009, 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.. > > > 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 > > > > James Stroud wrote: > > 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't understand why specifications aren't consulted. It seems a lot > > easier to create a record that conforms to the most widely accepted > > specification than to invent a parser that can read any format one can > > possibly imagine. > > </Rant> > > > > James > > > > > > On Dec 14, 2009, at 9:04 AM, Eleanor Dodson wrote: > > > > > 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 > >
