msmbuilder.Trajectory.Trajectory.load_from_xtc¶

classmethod Trajectory.load_from_xtc(XTCFilenameList, PDBFilename=None, Conf=None, PreAllocate=True, JustInspect=False, discard_overlapping_frames=True)[source]¶

Create a Trajectory from a collection of XTC files

Parameters:

XTCFilenameList: list :

list of files to load from

PDBFilename: str, optional :

XTC format doesnt have the connectivity information, which needs to be supplied. You can either supply it by giving a path to the PDB file (here) or by suppling a Conf or Traj object containing the right connectivity (next arg)

Conf: Conformation, optional :

A conformation (actually passing another trajectory will work) that has the right atom labeling

PreAlloc: bool, optional :

This doesnt do anything

JustInspect: bool, optional :

Dont actually load, just return dimensions

discard_overallping_frames: bool, optional :

Check for redundant frames and discard them. (RTM 6/27 should this be default True?)

Returns:

Trajectory: Trajectory :

Trajectory loaded from disk. OR, if you supplied `just_inspect`=True, then just the shape