TransitionMatrix: public feasst::Bias¶
Transition matrix flat histogram bias.
Direct calculation of liquid–vapor phase equilibria from transition matrix Monte Carlo simulation https://doi.org/10.1063/1.1572463
Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods. https://doi.org/10.1063/1.4884124
A count of all accepted transitions between macrostates is used for a newly developed sweep metric.
TransitionMatrix(argtype args = argtype())¶
min_visits: A sweep is performed when all macrostates are visited by another macrostate this number of times (default: 100).
average_visits: A sweep is performed when macrostates are visited by another macrostate more than this average number of times (default: 0).
min_sweeps: Number of sweeps required for completion.
reset_sweeps: The ‘phase’ counter increments from 0 to 1 when reset_sweeps are completed (default: -1 [counter will never increment])
new_sweep: if set to 1, use new sweep definition of “the minimum number
of accepted transitions for each possible” (default: 0).
update(const int macrostate_old, const int macrostate_new, const double ln_metropolis_prob, const bool is_accepted, const bool is_endpoint, const Macrostate ¯o)¶
Return the minimum sweeps required for completion.
Return the reset_sweeps parameter.
Return the number of iterations required for completion. In TransitionMatrix and WLTM, this is the minimum number of sweeps. In WangLandau, this is the minimum number of flatness checks. Afterward, check again for completeness.
set_num_iterations_to_complete(const int iteration)¶
Set the number of iterations required for completion.