msmbuilder.metrics.baseclasses.AbstractDistanceMetric.one_to_all

AbstractDistanceMetric.one_to_all(prepared_traj1, prepared_traj2, index1)

Calculate the vector of distances from the index1th frame of prepared_traj1 to all of the frames in prepared_traj2.

Parameters:

prepared_traj1 : prepared_trajectory

First prepared trajectory

prepared_traj2 : prepared_trajectory

Second prepared trajectory

index1 : int

index in prepared_trajectory

Returns:

distances : ndarray

vector of distances of length len(prepared_traj2)

Notes

Although this might seem to be a special case of one_to_many(), it can often be implemented in a much more optimized way because it doesn’t require construction of the indices2 array and array slicing in python is kindof slow.