Re: [cclib-devel] Distance, Angle, Dihedral

[Eric B. <er...@pi...>]

Hi Tyler,

Nothing is present right now in the package to do that, though it may be a
useful method in the future.

For reference, if you're looking for the expressions, I've coded up
distances, torsions, and angles in the past from this project:
https://github.com/CrawfordGroup/ProgrammingProjects/tree/master/Project%2301

Some of it is available (
https://github.com/berquist/programming_party/blob/master/eric/molecule.py),
though the torsions aren't present for some reason. I can find them if
you're interested.

Eric

On Sat, Mar 31, 2018 at 7:14 AM, Tyler Josephson <jos...@um...> wrote:

> Hi there!
>
> I'm new to cclib, and enjoying it so far! It's a powerful tool. I wanted
> to ask the community if you've worked on functions that would extract
> particular distance, angle, or dihedral measurements (I need dihedrals for
> my particular problem). I could read in the atomcoords and calculate them
> myself, but I wanted to check if something else is available.
>
> Regards,
> Tyler
>
> --
> Tyler Josephson
> PhD Chemical Engineering
> Postdoctoral Research Associate, Siepmann Group
> University of Minnesota, Twin Cities
> 651-269-1433 |  | LinkedIn
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