Package PyAutoDock :: Module scorer :: Class HBondVDWSmoothing
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Class HBondVDWSmoothing

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Instance Methods [hide private]
  __init__(self, smooth_width=0.25)
  set_smooth_width(self, smooth_width)
  smooth_dist(self, dist, Rij)
Adjust atomic distance to effectively broaden energy well

Method Details [hide private]

__init__(self, smooth_width=0.25)
(Constructor)

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None

set_smooth_width(self, smooth_width)

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None

smooth_dist(self, dist, Rij)

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Adjust atomic distance to effectively broaden energy well

dist is the distance between atoms Rij is the distance at the energy well minimum

This implementation assumes that the energy function is monotonicly decreasing between 0 and Rij and monotonicly increasing for domain values greater than Rij