Wrapper to access coordinate array for rigid body systems
The CoordsAdapter is a wrapper for a coords array. It creates views to directly access rigid body position & rotations, atom positions and lattice coordinates. This offers a convenient way to access coorinates without the hazzle of indexing
| Example : |
|---|
>>> import numpy as np
>>> from pele.utils.rbtools import CoordsAdapter
>>>
>>> nrigid = 10
>>> coords = np.zeros(6*nrigid)
>>> ca = CoordsAdapter(nrigid=nrigid, coords=coords)
>>>
>>> ca.posRigid[0] = np.random.random(3)
>>> ca.rotRigid[0] = np.random.random(3)
Attributes
| coords | |
| lattice | |
| posAtoms | |
| posRigid | |
| rotRigid |
Methods
| copy() | |
| updateCoords(coords) | update the coordinate array |