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Hello Nah--
> Is there an equivalent of geomanal/distance_plot.inp in the pyXplor interface
> ?
>
> specifically, for the statement :
> pick bond
> (byresidue ( id $id1)) (byresidue ( id $id2)) geometry
> evaluate ($distance=$result)
>
> which is said to calculate the distance between mass-weighted centroids of
> the residues. (seems very concise)
>
for a single pair of residues, try:
from atomAction import centerOfMass
from vec3 import norm
print norm(centerOfMass("resid 42") - centerOfMass("resid 56"))
for a range of resids:
from atomAction import centerOfMass
from vec3 import norm
for i in [1,2,4]:
for j in [5,6,7]:
cm1=centerOfMass("resid %d"%i)
cm2=centerOfMass("resid %d"%j)
print i,j,norm(cm1-cm2)
best regards--
Charles
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