Re: [OpenBabel-Devel] CIF vs mmCIF

2015-06-04 Thread Patrick Fuller
That change was my doing. It started because chemists on my team found that the mmcif parser was more reliable (email thread ). I agree that the writers should not be merged for all the reasons you said. However, I think the readers

Re: [OpenBabel-Devel] CIF vs mmCIF Parsing

2014-10-12 Thread Patrick Fuller
Finally got around to looking in to this. The patch would overwrite the cif reader with the mmcif reader, like so: bool CIFFormat::ReadMolecule(OBBase* pOb, OBConversion* pConv) { OBFormat *obformat = OBFormat::FindType("mmcif"); return obformat->ReadMolecule(pOb, pConv); } Here’s the history

Re: [OpenBabel-Devel] CIF vs mmCIF Parsing

2014-08-21 Thread Patrick Fuller
> Since you and others work wit CIFs more than myself, perhaps you’d be willing to take up some “maintenance” of MMCIF? I can also ask Chris Wilmer now that he’s here at Pitt and may have some ideas. I'm willing to help here. A better cif parser means less dropping down to mercury / materials stud

Re: [OpenBabel-Devel] CIF vs mmCIF Parsing

2014-08-21 Thread Geoffrey Hutchison
> Outside of two small hiccups (one pull request here, another to come), it > works amazingly well. Reading through the source explains this to an extent, > as it looks like the mmcif ReadMolecule is more built up than the cif analog. > A folder of random cifs is not a thorough test, so I was won