msmbuilder.metrics.RMSD.prepare_trajectory¶
- RMSD.prepare_trajectory(trajectory)¶
Prepare the trajectory for RMSD calculation.
Preprocessing includes extracting the relevant atoms, centering the frames, and computing the G matrix.
Parameters: trajectory : msmbuilder.Trajectory
Molecular dynamics trajectory
Returns: theodata : array_like
A msmbuilder.metrics.TheoData object, which contains some preprocessed calculations for the RMSD calculation