Miguel Howard schrieb:
Jan wrote:
1. Minimal Enclosing Sphere
2. Center of the bounding box (aligned with euclidean axes)
I'm fine with this, but there is a very useful command in RasMol2.7.2.1
which is
center selected
e.g. in 1hag you would like to focus on chain *:I and rotate around
this chain
http://www.imb-jena.de/cgi-bin/SCOPlnk.exe?CHIME=1&JMOL=1hag
in RasMol you could do
center *:I
or
select *:I
center selected
and now the center is moved to the (I guess) unweighted center of
gravity of the selected chain :I
Jmol currently supports this.
But it is currently using using center of the bounding-box, not unweighted
CG.
you are right, the application does this.
other RasMol2.7.2.1 center commands are
center [250 250 250]
I don't think this works in Jmol.
rasmol vector from "center of gravity"
I do not understand this
center (<expression>) (translate|center)
I do not understand this either.
http://www.openrasmol.org/doc/rasmol.html#centre
3. Center of Mass/Gravity
I think this is the only one which makes sense by itself
4. Average location (Unweighted center of gravity)
and this was the easiest and therefore most implemented.
Without the aspect of RasMol/Chime compatibility there was no need to
alter Jmol starting centering, but there should be the possibility to
recenter the scene, and my first thought would be that this is done by
using UCoG
OK.
2> center boundbox selected
3> center mass selected
? error if an atom type could not be determined?
Every atom type is determined. Any atom that cannot be recognized gets
turned into element 0 with atomic symbol Xx. It has a mass and a radius.
4> center [centers] selected
The other 'center' is a 'unitcell'
pack 1555
Maybe I can do this. But maybe I will need to change it to be two separate
commands.
set center average|boundbox|mass|unitcell
center <atom-expression>
fine,
regards, Jan
Then, the existing center command would work the same way, taking an atom
expression.
Miguel
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