Bob Hanson wrote:
Rolf Huehne wrote:
unreliable. If the interface could recognize any selection change and
then ask Jmol for the current selection this would simplify that a lot
and make it much more reliable.
The challenge here would be providing anything other than a purely
atom-by-atom selection. But would the equivalent be to trace the
selection sets and, through that, be able to provide a script of the
selections in order? Might be a bit lengthy, but it could provide the
current selection automatically -- sort of a "selectionHistory" idea?
I think it might be too slow and would also need a lot of space. To
build the start view for a specific PDB entry in my interface there are
often hundreds or even thousands of selections involved. And some
buttons might add another few hundred selections. I don't think this would
be fast enough. And it would get slower and slower with every action the
user does.
What I have in mind is another idea. I don't know anything about the
internal datastructures in Jmol but I would expect that there are some
kinds of lists where for each atom is stored to which residue, chain
etc. it belongs. And vice versa lists where for each residue, chain etc.
is stored which atoms belong to it. Using these lists it could be
detrmined from which residues all atoms are in the current selection.
The same could then be done for these residues reagarding chains and so
on. Whith this approach you should always end up with the most
condensed form to describe the current selection. If for example an
option like 'set picking group' would be provided, it would be
sufficient that a single atom of a residue is selected.
I cannot estimate if this might also take too much time, but I think
there is room for optimization.
The same approach could also be used to build the script for a full
dump. Instead of using the selected atoms, the atoms with the same
properties could be grouped in a first step. Then the described
approach could be used for each of these groups. I know that I have
simplified things, but I just wanted to present the general idea.
c) What sort of information (exactly) are you looking for?
So I would like to have all information on any atom that is necessary to
produce exactly the same display. If possible and suitable the same on a
higher level (like group, chain) or even as a complete 'reload script'.
I would like to get information on selection changes.
I would like to get information on the current selection, also on
different levels (like atom, group etc.) if possible and suitable.
What if it just reproduced the exact script history, say, from the
most recent load? (One would assume there are no loops.)
I guess it might work, but depending of the kind and number of commands
it might even take minutes to follow all the commands. And the combined
script might be really large.
Regards,
Rolf
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