Miguel wrote:
One way that I thought of handling it was to take a unit cell and grow it
into a crystal by creating a new model on the fly. I think that we could
handle that.
Ah, that be a nice solution that doesn't require any symmetry-handling
(only symmetry-delivering) at file load time. This could add up to a
large, messy number of frames, though, as the user tries different unit
cell options. (Or could one delete whole models/frames as well?) It has
the advantage that the crystal would "sprout" from the unit cell without
changing the centering. That would certainly be nice.
But, then again, if you already have a set of frames that are
independent models, then the new frames will certainly end up being a
hodge-podge of models.
Hmm, I don't know.... I might vote for keeping it very simple -- the
file is loaded with a set number of cells defined.
The basic idea
would be - indicate at file load all the cells you want; later you can
display or not.
Yes, I think that the mechanism is to control display of the atoms ...
even if they are already there.
One thing that comes to mind is a new sort of
"connected()" selection option -- something like "chain" but for general
molecules -- that would select all atoms "in the same molecule" as some
particular atom set.
But I don't know how to pass information to a file reader that specifies
HOW to read the file (and generate the multiple unit cells). One might
naively say "do that later" but the maleic.cif file shows that to be
impossible -- all atoms must be in place prior to the next model
reading, so the application of multiple unit cells must be PRIOR to
action in Frame. At least that is what I conclude.
I did not understand much of this. Please try to clarify for me.
One will want to, say, click on an atom and select THAT set of bonded
atoms -- THAT molecule. There should be some way of selecting "all atoms
in this molecule" like there is "all atoms in this chain" for proteins
and nucleic acids. Imagine
set picking MOLECULE
Bob
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