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

[Wolfram Quester]

Hi Matt!

[...snip...]
>  > 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.
> 
> OK. This sounds reasonable. All this should eventually be fully
> documented, of course.
I implemented this fallback in my attached patch. I want to add a help
button in the edit-bbox-dialog later. If you want I can edit the
documentation to explain the whole bbox stuff.

[...snip...]
> Something like "from input" or "from file" is OK, until I think of
> anything better. But should it be possible to use the widgets to
> adjust the automatically-calculated bounding box?
The attached patch uses "from file".
I think I'll never use the widgets in the dialog. They are there because
in the beginning I wanted to be able to edit the absolute_bbox there.
This is still the only use I would have for them.
If we agree that we don't need them I'd throw them away.

>  > > (2) If values are specified in the input file, I think they
>  > > should be used by default.
I changed this. Additionally the bbox is now visible from the beginning 
in this case.

[...snip...]
>  > > (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.
> 
> Let me know if you want me to take a look at this.
I found it: you have to switch to "Rotate about origin" to get the
whished result. Why this is the case I don't know yet. I stumbled over
it a few time while programming this stuff and I was not very confident
with it. I don't know a real solution yet.
> 
>  > 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."
> 
> OK. Does this dialog behave correctly for files with no bbox_xyz data
> in the input file?
With this version of the patch the bug is resolved. If no bbox_xyz data is
specified in the input file, the behaviour of the bbox "from file"
is not very usefull, at least if the user doesn't change the values in the
input fields. 

Btw, the shown bbox is not the one given in the input file if one
changes the visiblility of atoms. I hope to find a solution to that
sooner or later.
> 
>  > I hope to send you an updated version of my patch on monday.
> 
> Thank you.
> 
> Matt

Best regards,

Wolfi

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