save/restore coordinates saves coordinates in an array of point3f -- not
much different from float[], I think.
also, that operates on the currently selected set, so you can just use
select 1.1
save coordinates 1
....
select 1.1
restore coordinates 1
But since you will probably be looking at applying and unapplying different
rotation/translations (because you are comparing different methods, right),
really the smartest way would be to define the rotation in terms of a
quaternion q and a translation t and then:
rotateSelected @q
translateSelected @t
translateSelected @{-t}
rotateSelected @{-q}
instead of save/restore. It's really that simple.
Defining the quaternion is very easy. Check the documentation for that or
ask.
Bob
On Thu, Nov 4, 2010 at 8:56 AM, Dr. Christoph Gille <
christoph.gi...@charite.de> wrote:
> Hi Bob
>
> I looked at some examples of the save-command.
> It seems that the state of all loaded molecules was saved.
>
> Is it possible to save just the one model under consideration?
>
> If you say that this is potentially memory consuming,
> I might rather save the coordinates in a flat float[] array.
> Each atom will have only 12 bytes. This is probably less expensive
>
>
>
>
>
>
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--
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Northfield, MN 55057
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phone: 507-786-3107
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