mstk.trajectory.Xyz¶
- class mstk.trajectory.Xyz(file, mode='r')¶
Read and write positions from XYZ file.
Methods
__init__(file[, mode])close()Close the handler.
get_handler_for_file(file)Get the appropriate handler class for a trajectory file.
get_info()Get the number of atoms and frames in the trajectory.
read_frame(i_frame, frame)Read a single frame.
register_format(extension, Handler)Register a handler class for a trajectory format based on the extension name
write_frame(frame, topology[, subset])Write a frame into the opened XYZ file
- get_info()¶
Get the number of atoms and frames in the trajectory.
Also record the offset of lines and frames, so that we can read arbitrary frame later. It assumes all frames have the same number of atoms.
- Returns:
n_atom (int)
n_frame (int)