class pele.takestep.AdaptiveStepsize(stepclass, acc_ratio=0.5, factor=0.9, frequency=None, last_step=None, interval=100, verbose=False)[source]

Adaptive stepsize adjustment

AdaptiveStepsize is a wrapper for a takestep object and automatically adjusts the stepsize by calling takestep.scale() to obtain a certain acceptance ration during basing hopping runs.

Parameters :

stepclass : takestep object

the takestep object which performs the takestep

acc_ratio : float

target acceptance ratio

factor : float

factor to adjust the stepsize if acc_ratio is too high.

interval : integer

adjust the stepsize every interval steps

note: the keyword frequency is the same as interval. it exists only for backward compatability


__call__(*args, **kwargs)
adjustStep() adjust the stepsize
scale(factor) scale the stepsize
takeStep(coords, **kwargs)
updateStep(accepted, **kwargs) tell us whether a step was accepted or rejected

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