msmbuilder.metrics.RMSD.one_to_all

RMSD.one_to_all(prepared_traj1, prepared_traj2, index1)

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

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

Parameters:

prepared_traj1 : rmsd.TheoData

First prepared trajectory

prepared_traj2 : rmsd.TheoData

Second prepared trajectory

index1 : int

index in prepared_trajectory

Returns:

Vector of distances of length len(prepared_traj2) :

Notes

If the omp_parallel optional argument is True, we use shared-memory parallelization in C to do this faster.