From: Anthony Williams <Anthony.Williams@de...> - 2004-08-13 10:38:19
I'm fairly new to Pymol have gone through the documentation I can see a =
section for measuring dihedral angles and bond lengths but nothing for =
angles between three atom centres.
I would like to collect measurements for a group of objects that I have =
loaded into pymol, put I'm not sure how to set up a loop.
De Novo Pharmaceuticals
New in version 0.97 is a get_angle function that takes three single-atom
selections. There is also a get_distance that is more efficient than the
distance command (which creates objects)...
See "help get_angle"
To set up a loop, you'll need to generate a list of selections
# for example, the following Python snippet input in a PyMOL command script
['10/n', '10/ca', '10/c'],\
['11/n', '11/ca', '11/c']\
for triplet in angles: \
print triplet, cmd.get_angle(triplet,triplet,triplet)
# would produce output like the following...
['10/n', '10/ca', '10/c'] 110.502319336
['11/n', '11/ca', '11/c'] 109.357254028
Warren L. DeLano, Ph.D.
DeLano Scientific LLC
> -----Original Message-----
> From: pymol-users-admin@...
> [mailto:pymol-users-admin@...] On Behalf Of
> Anthony Williams
> Sent: Friday, August 13, 2004 3:37 AM
> To: pymol-users@...
> Subject: [PyMOL] Measuring Angles
> I'm fairly new to Pymol have gone through the documentation I
> can see a section for measuring dihedral angles and bond
> lengths but nothing for angles between three atom centres.
> I would like to collect measurements for a group of objects
> that I have loaded into pymol, put I'm not sure how to set up a loop.
> Anthony Williams
> De Novo Pharmaceuticals
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