Dear all,
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
coord.
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!
JD
Here is the script
from chimera import selection
from chimera import Point, Vector, Xform
import BuildStructure
def com(sub):
for i in range(len(sub.atoms)):
sumi=0
center = Vector(0, 0, 0)
for a in sub.atoms:
sumi += a.element.mass
center += a.element.mass * Vector(*a.xformCoord().data())
center_point=Point(center[0]/sumi,center[1]/sumi,center[2]/sumi)
return center_point
def placing_points(center):
#pt=Point(center[0]/sum,center[1]/sum,center[2]/sum)
#print pt
BuildStructure.placeHelium('com', model='scratch', position=center)
ligand = selection.currentResidues()[0]
center=com(ligand)
placing_points(center)
