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

#include <Etable.hh>

Collaboration diagram for core::scoring::etable::ExtraQuadraticRepulsion:

Public Member Functions
	ExtraQuadraticRepulsion ()

Public Attributes
Real	xlo
Real	xhi
Real	slope
Real	extrapolated_slope
Real	ylo

Detailed Description

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

Definition at line 96 of file Etable.hh.

Constructor & Destructor Documentation

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

inline

Definition at line 101 of file Etable.hh.

Member Data Documentation

Real core::scoring::etable::ExtraQuadraticRepulsion::extrapolated_slope

Definition at line 100 of file Etable.hh.

Referenced by core::scoring::etable::Etable::analytic_etable_derivatives(), core::scoring::etable::Etable::analytic_etable_evaluation(), and core::scoring::etable::Etable::modify_pot_one_pair().

Real core::scoring::etable::ExtraQuadraticRepulsion::slope

Definition at line 99 of file Etable.hh.

Referenced by core::scoring::etable::Etable::modify_pot_one_pair().

Real core::scoring::etable::ExtraQuadraticRepulsion::xhi

Definition at line 98 of file Etable.hh.

Referenced by core::scoring::etable::Etable::modify_pot_one_pair().

Real core::scoring::etable::ExtraQuadraticRepulsion::xlo

Definition at line 98 of file Etable.hh.

Referenced by core::scoring::etable::Etable::modify_pot_one_pair().

Real core::scoring::etable::ExtraQuadraticRepulsion::ylo

Definition at line 100 of file Etable.hh.

Referenced by core::scoring::etable::Etable::modify_pot_one_pair().

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

• src/core/scoring/etable/Etable.hh