msmbuilder.metrics.ContinuousContact.one_to_many

ContinuousContact.one_to_many(prepared_traj1, prepared_traj2, index1, indices2)

Calculate a vector of distances from one frame of the first trajectory to many frames of the second trajectory

The distances calculated are from the index1`th frame of `prepared_traj1 to the frames in prepared_traj2 with indices indices2

Parameters:

prepared_traj1 : ndarray

First prepared trajectory

prepared_traj2 : ndarray

Second prepared trajectory

index1 : int

index in prepared_trajectory

indices2 : ndarray

list of indices in prepared_traj2 to calculate the distances to

Returns:

distances : ndarray

Vector of distances of length len(indices2)