[chimera-dev] Buildstructure and xform coordinates
Dr. Jean-Didier Maréchal
jeandidier.marechal at uab.cat
Fri Dec 19 07:14:19 PST 2008
Based on early queries, I am now using xform coord for most of my scripts.
However, now I have a problem because I have mixture between xforms and
For example, I want to place a helium at the center of mass of the molecular
and having previously calculated it using xform coordinates... The center of
mass is therefore located at another part of the space.
How could I transform on set of coords to the other?
Thanks for any help!
Here is the script
from chimera import selection
from chimera import Point, Vector, Xform
for i in range(len(sub.atoms)):
center = Vector(0, 0, 0)
for a in sub.atoms:
sumi += a.element.mass
center += a.element.mass * Vector(*a.xformCoord().data())
BuildStructure.placeHelium('com', model='scratch', position=center)
ligand = selection.currentResidues()
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