pele.takestep.generic

class pele.takestep.generic.TakestepInterface

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class TakestepInterface:

Interface for step taking classes

TakestepInterface.takeStep()

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def takeStep(self, coords, **kwargs):

take a step

Parameters:

coordsarray like object

coordinates

TakestepInterface.updateStep()

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def updateStep(self, accepted, **kwargs):

feedback from basin hopping if last step was accepted

Parameters:

acceptedboolean

True if the last step was accepted, otherwise false

TakestepInterface.scale()

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def scale(self, factor):

scale the stepsize

This function needs to be implemented to support adaptive step taking

Parameters:

factorfloat

factor to scale the stepsize

class pele.takestep.generic.Takestep

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class Takestep(TakestepInterface):

basic takestep interface which stores the stepsize

class pele.takestep.generic.TakestepSlice

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class TakestepSlice(Takestep):

basic takestep interface on slice of coordinates array