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

[Wolfram Quester]

Hi Matt!

Thanks for your feedback!

On Mon, May 10, 2004 at 11:13:21PM +0100, Matt Hodges wrote:
> Thanks, Wolfram. I've applied your changes without any problems. I'm
> not sure I like the idea of using the previous frame data if none is
> specified; I would prefer falling back to calculating the bounding
> box automatically.
Yes, I thought about this this morning. I think the best would be to
fall back to the automatic calculation if no data is given for the first
frame. If a bbox is given in the first frame, then it should be reused in
the other frames.

> I haven't looked at the code yet, but I've tried to understand the
> new features as a user. Several points:
> 
> (1) In the Edit->Bounding Box dialog, I found "by hand" to be
>     confusing. To me this suggests that it only refers to editing the
>     widgets in the dialog, but this also means use the values from the
>     input file?
Yes, you are right about this. Do you have suggestions about a proper
wording? "manually" is as bad as "by hand". What about "from .xyz-file".
But this neglects the possibility to adjust it manually.
> 
> (2) If values are specified in the input file, I think they should be
>     used by default.
Yes, you are right. I'll change this.

> 
> (3) I couldn't understand why the bounding box moves around slightly
>     after changing the orientation, even though the bbox_xyz
>     coordinates in the XYZ file are all the same.
Mmh, I didn't try this. But now I see it. To me it looks as if xmakemol
forgets about Track->center. The movements are the same with and without
that.
> 
> I'll have a look at the code soon.

I discovered another bug in my patch today. xmakemol segfaults if you
open the edit-bbox-dialog when no file is loaded. I'll change this so
that a message appears in the message area like "You can only adjust the
bounding box if a file os loaded."
> 
> Best regards,
> 
> Matt

I hope to send you an updated version of my patch on monday.

Best regards,

Wolfi

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