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core::scoring::etable::ExtraQuadraticRepulsion Struct Reference

the ExtraQuadraticRepulsion class is used to add in extra repulsion for particular atom pairs, if needed, (e.g. for OCbb/OCbb) where the functional form is: fa_rep += (xhi - x)^2 * slope for values of x between xlo and xhi, and fa_rep += (x - xlo ) * extrapolated_slope + ylo where extrapolated slope can be anything, but, to defined a function with continuous derivatives, should be extrapolated_slope = (xhi-xlo)^2*slope. This is the analytical implementation of the "modify_pot" behavior. More...

#include <Etable.hh>

Public Member Functions

 ExtraQuadraticRepulsion ()
 

Public Attributes

Real xlo
 
Real xhi
 
Real slope
 
Real extrapolated_slope
 
Real ylo
 

Detailed Description

the ExtraQuadraticRepulsion class is used to add in extra repulsion for particular atom pairs, if needed, (e.g. for OCbb/OCbb) where the functional form is: fa_rep += (xhi - x)^2 * slope for values of x between xlo and xhi, and fa_rep += (x - xlo ) * extrapolated_slope + ylo where extrapolated slope can be anything, but, to defined a function with continuous derivatives, should be extrapolated_slope = (xhi-xlo)^2*slope. This is the analytical implementation of the "modify_pot" behavior.

Constructor & Destructor Documentation

core::scoring::etable::ExtraQuadraticRepulsion::ExtraQuadraticRepulsion ( )
inline

Member Data Documentation

Real core::scoring::etable::ExtraQuadraticRepulsion::extrapolated_slope
Real core::scoring::etable::ExtraQuadraticRepulsion::slope
Real core::scoring::etable::ExtraQuadraticRepulsion::xhi
Real core::scoring::etable::ExtraQuadraticRepulsion::xlo
Real core::scoring::etable::ExtraQuadraticRepulsion::ylo

The documentation for this struct was generated from the following file: