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

[Adam T. <a-t...@st...>]

> 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.

Strangely, I only had this problem on Windows. My fix was to to use  
float() on coords first. Maybe its some differences between Numeric  
on Windows and Mac?

> I'll send around a publicity email asap.

I saw the email. Good work.

> 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?

I think this is a good idea. We should create a numbered branch for  
our next release. Is that going to be 0.7? And only stuff that we  
agree on goes in the numbered branch? Should we also try to put a  
flexible timeframe on the branch so that we know what goes in it?

My proposal for the 0.7 branch would be:

Initial Jaguar parser (It parses most things, as i recall).
CDA method
DOS stuff?

I'd say the release happens sometime in mid-January (things are a bit  
busy at the moment for me, but I should be able to get around to it  
eventually). What do you think?

About the CDA method: I found the original CDA code for two fragments  
online. Do you think I can just "translate" it into Python and extend  
it for multiple fragments, or do I need to explain on the list what  
the code does and let you implement it for a more cleanroom-style  
implementation.

Adam