![]() |
Rosetta
2020.50
|
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 |
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.
|
inline |
Real core::scoring::etable::ExtraQuadraticRepulsion::extrapolated_slope |
Real core::scoring::etable::ExtraQuadraticRepulsion::slope |
Referenced by core::scoring::etable::Etable::modify_pot_one_pair().
Real core::scoring::etable::ExtraQuadraticRepulsion::xhi |
Referenced by core::scoring::etable::Etable::modify_pot_one_pair().
Real core::scoring::etable::ExtraQuadraticRepulsion::xlo |
Referenced by core::scoring::etable::Etable::modify_pot_one_pair().
Real core::scoring::etable::ExtraQuadraticRepulsion::ylo |
Referenced by core::scoring::etable::Etable::modify_pot_one_pair().