Package schrodinger :: Package trajectory :: Package prody :: Module ensemble

Module ensemble

Classes

Ensemble
A class for analysis of arbitrary conformational ensembles.

Functions

importLA()
Return one of :mod:`scipy.linalg` or :mod:`numpy.linalg`.

checkWeights(weights, natoms, ncsets=None, dtype=<type 'float'>)
Return *weights* if it has correct shape ([ncsets, ]natoms, 1).

getRMSD(ref, tar, weights=None)

Variables

[hide private]

NDIM12 = set([1, 2])

NDIM123 = set([1, 2, 3])

__package__ = 'schrodinger.trajectory.prody'

Function Details

[hide private]

checkWeights(weights, natoms, ncsets=None, dtype=<type 'float'>)

Return *weights* if it has correct shape ([ncsets, ]natoms, 1). after its shape and data type is corrected. otherwise raise an exception. All items of *weights* must be greater than zero.