adaptivemastermsm.analyzer.analyzer module

adaptivemastermsm.analyzer.analyzer_lib module

This file is part of the AdaptiveMasterMSM package.

adaptivemastermsm.analyzer.analyzer_lib.gen_input_weights(n_msm_runs, labels_all, trajs, tprs)[source]
Parameters:
  • n_msm_runs (int array) – Number of runs for each macrostate
  • labels_all (list) – List of all discretized trajectories
  • trajs (List) – List of instances of TimeSeries for all input trajectories
  • tprs (List) – tpr files corresponding to ‘trajs’ trajectories
adaptivemastermsm.analyzer.analyzer_lib.list_duplicates_of(seq, item)[source]
adaptivemastermsm.analyzer.analyzer_lib.map_inputs(label, frame, inputs, not_run, traj=None, tpr=None)[source]

Create new .gro input files

Parameters:
  • traj (object) – mdtraj Trajectory object (see in TimeSeries of MasterMSM/traj.py)
  • label (int) – Label identifying the initial state of the new input
  • frame (int) – Frame corresponding to the initial state for the new input
  • not_run (bool) – Use already simulated trajectories for epochs

Module contents