mdciao.utils.COM¶
Functions related to Center-Of-Mass (COM) computations
Functions
|
Returns the distances between center-of-mass (COM) :param igeom: :type igeom: |
|
Returns the time trace of per-residue center-of-masses (COMs) in cartesian coordinates |
-
mdciao.utils.COM.
geom2COMdist
(igeom, residue_pairs)¶ Returns the distances between center-of-mass (COM) :param igeom: :type igeom:
mdtraj.Trajectory
:param residue_pairs: pairs of residues by their zero-indexed serial indexes :type residue_pairs: iterable of integer pairs- Returns
COMs_array – contains the time-traces of the residue COMs
- Return type
np.ndarray of shape(igeom.n_frames, len(res_pairs))
-
mdciao.utils.COM.
geom2COMxyz
(igeom, residue_idxs=None)¶ Returns the time trace of per-residue center-of-masses (COMs) in cartesian coordinates
- Parameters
igeom (
mdtraj.Trajectory
) –residue_idxs (iterable, default is None) – Residues for which the center of mass will be computed. Default is to compute all residues. The excluded residues will appear as np.nans in the returned value, which has the same shape regardless of the input
- Returns
COMs
- Return type
numpy.ndarray of shape (igeom.n_frames, igeom.n_residues,3)