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

[Matt Hodges]

>>>>> Wolfram Quester writes:

 > > 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.

OK. This sounds reasonable. All this should eventually be fully
documented, of course.

 > > (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.

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?

 > > (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.

Thanks.

 > > (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 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?

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

Thank you.

Matt