mstk.trajectory.Gro¶
- class mstk.trajectory.Gro(file, mode='r')¶
Read and write cell, atomic positions and optionally velocities from/to GRO 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 GRO 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)
- read_frame(i_frame, frame)¶
Read a single frame.
- Parameters:
i_frame (int) – The index of the frame in the trajectory
frame (Frame) – The information read from the trajectory will be written into this Frame
- write_frame(frame, topology, subset=None, write_velocity=False, **kwargs)¶
Write a frame into the opened GRO file