[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [IMP-dev] Restraints and Hierarchy



Keren Lasker wrote:
hi,

Lets say I have two proteins A and B and I want to calculate a distance restraint between them. Usually it would be preferable to calculate the distance restraint between their centroids.
However, their centroids are derived from the positions of their atoms.
So - even if I calculate the centroids of the protein particle and add XYZ attributes, the calculating of the distance restraint will be true for the first time - but the state of the XYZ attributes of the protein particles should be updated according to the atom positions.

Has anyway come across this issue before?

There is an example doing more or less this with covering the points with spheres instead of centroids, but the idea is the same.