Re: [Jmol-users] 10.9.80 fails if the Hall or H-M symbol contains underscores?

2006-10-19 Thread Timothy Driscoll
On Oct 19, 2006, at 12:35 PM, Rich wrote: > And congratulations on all the effort you are putting into Jmol to > make > it a really useful tool to the rest of us. I know there is a lot that > goes into the background of the algorithms that we hardly ever see > because "it just works". But without

Re: [Jmol-users] 10.9.80 fails if the Hall or H-M symbol contains underscores?

2006-10-19 Thread Rich
On 19-10-2006 9:24, [EMAIL PROTECTED] wrote: >>> If the explicit operators are present they should take precedence. I >>> think the order should be: >>> >>> 1) operators >>> >>> 2) Hall symbol >>> >>> 3) H-M symbol, space group number >>> >>> with no effort to reconcile disagreements. >>> >

Re: [Jmol-users] 10.9.80 fails if the Hall or H-M symbol contains underscores?

2006-10-19 Thread hansonr
1) Crystallogrphica should be encouraged to stick to CIF standards 2) I think Jmol is just giving a warning as well. If not, then I'll fix that, but it should be a warning. Bob > Unfortunately Crystallographica also uses a CIF non-standard end-of-file > line: > _eof > which also causes 10.9.80 to

Re: [Jmol-users] 10.9.80 fails if the Hall or H-M symbol contains underscores?

2006-10-19 Thread hansonr
> On 19-10-2006 9:08, [EMAIL PROTECTED] wrote: >> disregarding the underscore is no problem. It is just extraneous, right? >> > Bob, > > Not so much disregard as simply transform it to a space. >> also, Jmol should ignore this name and simply read the symmetry operator >> information in those files

Re: [Jmol-users] 10.9.80 fails if the Hall or H-M symbol contains underscores?

2006-10-19 Thread Rich
On 19-10-2006 9:08, [EMAIL PROTECTED] wrote: > disregarding the underscore is no problem. It is just extraneous, right? > Bob, Not so much disregard as simply transform it to a space. > also, Jmol should ignore this name and simply read the symmetry operator > information in those files. No? >

Re: [Jmol-users] 10.9.80 fails if the Hall or H-M symbol contains underscores?

2006-10-19 Thread hansonr
disregarding the underscore is no problem. It is just extraneous, right? also, Jmol should ignore this name and simply read the symmetry operator information in those files. No? > Unfortunately CIFs produced with Crystallographica > http://www.crystallographica.co.uk/ appear to have optional unde

[Jmol-users] 10.9.80 fails if the Hall or H-M symbol contains underscores?

2006-10-19 Thread Alan Hewat
Unfortunately CIFs produced with Crystallographica http://www.crystallographica.co.uk/ appear to have optional underscores in the Hall symbol which cause 10.9.80 to fail silently eg: _symmetry_space_group_name_Hall '-P_2' This underscore is equivalent to a space according to the CIF spec: http: