dtrj_trans_info

mdtools.run_time_info.dtrj_trans_info(dtrj)[source]

Generate basic information about the state transitions in a discrete trajectory.

Deprecated since version 0.0.0.dev0: mdtools.run_time_info.dtrj_trans_info() will be replaced by mdtools.run_time_info.dtrj_trans_info_new() in a future release.

Parameters

dtrj (array_like) – The discrete trajectory. Array of shape (n, f), where n is the number of compounds and f is the number of frames. The elements of dtrj are interpreted as the indices of the states in which a given compound is at a given frame.

Returns

  • n_stay (int) – Number of compounds that are in the same state in all frames.

  • always_neg (int) – Number of compounds that are in a negative state in all frames.

  • never_neg (int) – Number of compounds that are not in a negative state in any frame.

  • n_frames_neg (int) – Total number of frames with negative states (summed over all compounds).

  • n_trans (int) – Total number of state transitions.

  • pos2pos (int) – Total number of Positive -> Positive transitions (transitions from one state with a positive/zero state index to another state with a positive/zero state index).

  • pos2neg (int) – Number of Positive -> Negative transitions.

  • neg2pos (int) – Number of Negative -> Positive transitions.

  • neg2neg (int) – Number of Negative -> Negative transitions.

See also

mdtools.run_time_info.dtrj_trans_info_str()

Create a string containing basic information about the state transitions in a discrete trajectory

Note

Positive states are states with a state index equal(!) to or greater than zero. Negative states are states with a state index less than zero.