Re: [cclib-devel] [OpenBabel-scripting] OBMol.Rotate() using python wrapper

[Noel O'B. <bao...@gm...>]

> Thanks for the link! Unfortunately, cclib's makeopenbabel (version
> 0.6) doesn't like it so much. I managed to get pyopenbabel installed
> by checking out revision 1593 of the openbabel svn and altering the
> setup.py file to only install pyopenbabel. Unfortunately, it doesn't
> like _openbabel.OBAtom_SetVector(*args). Do you have any insight into
> this?! My guess is I could make it use the SetVector(double, double,
> double).

First of all, makeopenbabel has needed some attention for some time
now. The first thing I did is remove the dependency on pyopenbabel, so
that it just requires the open babel module.

Secondly, there was some weird Numeric stuff going on that caused me
to tear my hair out for a while. SetVector was working with (1.0, 1.0,
1.0) but choking on (coords[0], coords[1], coords[2]). It only
accepted the latter when I converted coords to a list using
coords.tolist(). I still don't know why :-/ I think this code used to
work...it's time for a test routine that runs the doctests, I think.

In short, it should be fixed now.

> Also, it doesn't look like you've tagged cclib 0.6.1. How's that
> coming along?
Sorry - it has been  tagged and released but not publicised (I kind of
ran out of steam, after rushing out the bug fix). I guess you looked
at the instructions page and didn't see anything written there. I
stopped updating that as I feel more confident using log messages to
keep track of what's been merged/branched/etc.

I'll send around a publicity email asap.

BTW, regarding branches - I'm thinking of creating separate branches
for parsers under development. This will cut down on the error
messages we get when we run the tests on the trunk (too many errors
and the tests become meaningless); and also avoid the mistakes I made
when when creating the 0.6 release. Any thoughts?

Noel