On 31 May 2011 09:53, Chris Morley <c.mor...@gaseq.co.uk> wrote: > On 30/05/2011 19:49, Noel O'Boyle wrote: >> >> Hi Chris, >> >> The depictor appears to alter the coordinates of the molecule to those >> used for the depiction (i.e. they are scaled and translated to >> positive values ready for drawing). Is this unintentional, as I don't >> think it should do this. It should be easy to have OBDepict work off a >> copy of the molecule, and I'd like to make that change if it's okay >> with you. > > This seems a sensible change. It was not a conscious decision by me, I just > took over the code and used it in an output format where it doesn't matter.
Sure. I'll do that so. > Incidentally, notice that OBDepict does not have a destructor to delete the > new OBDepictPrivate, made in the constructor. I have committed this. I saw that. There's a lot of memory leaking somewhere else though, which currently restricts the usage of the depiction formats (PNG2 maxes out my memrory after about 5000 conversions). I'll look into it some more. > I see PNG2Format is progressing. It would better to use the "png" id for > this instead of the current, rather specialised, PNGFormat. It should be > possible to do this in a backward-compatible way with a few lines in > PNGFormat. Alternatively the ids could be just swapped. Well, I was rather hoping that you might combine them. I just separated it out into PNG2 to simplify development. I'm not sure how PNG format works right now, but ideally, the writer would insert a MOL file (3D if available, 2D if not) into the top of the PNG. > PNG2Format is a lot > simpler than SVGFormat, but isn't Cairo a big nasty thing ;-) Well, you know, Cairo also specialises in SVG output. We can easily shorten SVGFormat too :-) > Chris > ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Data protection magic? Nope - It's vRanger. Get your free trial download today. http://p.sf.net/sfu/quest-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
