VMD-L Mailing List

From: Olaf Lenz (olenz_at_fias.uni-frankfurt.de)
Date: Wed Feb 28 2007 - 00:30:35 CST

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Hi!

John Stone wrote:
> At present there are no callback variables for changes to the
> PBC cell, as we assumed it would be adequate to trace on the frame,
> and that's far simpler to check than multiple independent callbacks
> for the various pbc data.

All of this is not really important, and there are definitely things
that should have higher priority, but here comes an explanation:

For example in the "pbc box" proc that draws a box around the pbc unit
cell, there are two cases when tracing the unit cell parameters directly
would be preferable:
1. When the frame changes, but the value of the unit cell parameters
does not, it is not necessary to redraw the box. When we only have a
callback for the frame, we need to check manually, whether the unit cell
parameters also changed. However, this is only a minor nuisance, and I
don't know if tracing also includes checking for equality, or not.
2. When the unit cell parameters change because they are set manually,
but the frame does not, it would be nice if the box would be redrawn to
reflect the changes. This is currently not possible, as the box drawing
procedure does not know about the changes.

Cheers
        Olaf

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