adaptivemastermsm.analyzer.analyzer module¶
adaptivemastermsm.analyzer.analyzer_lib module¶
This file is part of the AdaptiveMasterMSM package.
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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
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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