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Re: [XMakemol-discuss] Manual adjustment of bounding box
From: |
Wolfram Quester |
Subject: |
Re: [XMakemol-discuss] Manual adjustment of bounding box |
Date: |
Fri, 2 Apr 2004 12:43:14 +0200 |
User-agent: |
Mutt/1.5.5.1+cvs20040105i |
On Thu, Apr 01, 2004 at 04:27:29PM +0100, Matt Hodges wrote:
> >>>>> Wolfram Quester writes:
>
> > > In summary, I think that:
> > >
> > > (1) Specification of both relative and absolute bounding box
> > > coordinates are worthwhile features to include.
> > >
> > > (2) It should be possible to include all data in input files.
> > >
> > > (3) The need for a dialog is not clearly established.
>
> > I have trouble to understand 1 and 3. How shall the user decide if
> > he wants to have a relative or an absolute bbox? Only by reading
> > parameters from the input file? He then can't change the bbox
> > during work, but I don't know if this is ever needed.
>
> > I try to implement your suggestions and send you an updated patch.
> > For the moment I'll keep the dialog as it is easier than writing a
> > read_from_file function.
>
> I have thought some more about this. It seems that the most likely use
> would be to:
>
> (1) Write input files where the bounding box coordinates are absolute.
>
> (2) Use the dialog to make small adjustments (when preparing figures,
> for example).
>
I dont't know if I'd use feature (2), since our bounding boxes are part
of our data, so to say.
> Conversely, can you think of situations where:
>
> (1) One would want to write in the input file coordinates relative to
> the automatically generated ones?
No, but as a chemist, perhaps you use it that way. At the moment I don't
need the automatic bbox at all, but this is probably a very limited view
due to my lack of experience.
>
> (2) One would want to deal with absolute coordinates in the dialog?
> The parameters here should be differences from coordinates
> specified in the input file, or automatically calculated ones, if
> not specified.
I think of using this dialog when I have old files generated by my
current simulation program which doesn't support the new bbox extensions
in xyz-files.
>
> What I'm trying to say is, would being able to specify absolute
> coordinates in input files, and adjust coordinates (delta values) via
> the dialog be sufficient? If so, this seems reasonably simple.
>
[...snipped valueable suggestion how to read the data...]
>
> Could you please track the CVS sources, or at least send any patches
> relative to the latest CVS source at that time? This will make
> integrating your work easier for me. Also, when it's ready, can you
> send me one or more input files that uses the new code?
>
I started with it. The reasons why I didn't yet were:
1. There is no link from http://www.nongnu.org/xmakemol/ to the cvs tree
(http://savannah.nongnu.org/projects/xmakemol or
http://savannah.nongnu.org/cvs/?group=xmakemol)
2. http://mail.gnu.org/archive/html/xmakemol-commits/2003-11/threads.html
tells me the last commit is from 2003/11/26.
3. http://savannah.nongnu.org/projects/xmakemol seems to be a little
outdated (e.g. latest release is 5.08)
> Thanks for working on this,
Thanks for allowing be to bother you that way.
>
> Matt
Wolfi
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