Re: [XMakemol-discuss] Manual adjustment of bounding box

[Wolfram Quester]

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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