msmbuilder.tpt.
conditional_committors
(source, sink, waypoint, msm)¶Computes the conditional committors \(q^{ABC^+}\) which are is the probability of starting in one state and visiting state B before A while also visiting state C at some point.
Note that in the notation of Dickson et. al. this computes \(h_c(A,B)\),
with sources = A
, sinks = B
, waypoint = C
Parameters: |
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Returns: | cond_committors – Conditional committors, i.e. the probability of visiting a waypoint when on a path between source and sink. |
Return type: | np.ndarray |
See also
msmbuilder.tpt.fraction_visited()
msmbuilder.tpt.hub_scores()
Notes
Employs dense linear algebra, memory use scales as N^2, and cycle use scales as N^3
References
[1] | Dickson & Brooks (2012), J. Chem. Theory Comput., 8, 3044-3052. |