> 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 studio / etc., which is better for my group's workflow.
> I’m well aware that the CIF parser has received many more patches and
modifications than MMCIF (e.g., for minerals, odd space groups, missing
tags) so I’d suggest being careful and asking folks like Jean Brefort
and/or Jure Varlec, who have contributed more.
I'll read through the commit history and the `ReadMolecule`s of the two
files and see how far apart they are. And I definitely welcome comments
from the more experienced developer community before I go and make some
potentially breaking changes.
Pat
On Thu, Aug 21, 2014 at 9:58 AM, Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > 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 wondering if
> anyone has a workflow where the cif parser works and the mmcif does not. If
> not, would it be a good idea to merge the cif and mmcif parsers?
>
> I know very little about MMCIF, only that it’s designed for macromolecules
> and has different dictionaries. I think in principal, the formats could be
> merged, since MMCIF is simply an extension of CIF.
>
> I’m quite surprised that people have been doing this (and not asking “hey,
> why does the MMCIF seem to work better?”).
>
> 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 well aware that the CIF parser has received many more patches and
> modifications than MMCIF (e.g., for minerals, odd space groups, missing
> tags) so I’d suggest being careful and asking folks like Jean Brefort
> and/or Jure Varlec, who have contributed more.
>
> -Geoff
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