Rosetta  2020.37
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Private Attributes | List of all members
core::scoring::disulfides::DisulfideAtomIndices Class Reference

This class is used by the *DisulfideEnergyContainer and the *DisulfidePotential classes to rapidly index into a residue that's known to form a disulfide. For the sake of computing derivatives, there are only three atoms that need to be readily available: CA, CB, and the atom which makes the disulfide bond, either SG or CEN. The DisulfideEnergyContainer is responsible for keeping the indices in one of these objects up-to-date with the residue it is meant to shadow. More...

#include <DisulfideAtomIndices.hh>

Public Member Functions

 DisulfideAtomIndices (conformation::Residue const &res)
 
bool atom_gets_derivatives (Size atom_index) const
 
DisulfideDerivativeAtom derivative_atom (Size atom_index) const
 
Size c_alpha_index () const
 
Size c_beta_index () const
 
Size disulf_atom_index () const
 The atom which participates in the disulfide bond SG for fullatom or CEN for centroid. More...
 

Private Attributes

Size c_alpha_index_
 
Size c_beta_index_
 
Size disulf_atom_index_
 
utility::vector1
< DisulfideDerivativeAtom
derivative_atom_types_
 

Detailed Description

This class is used by the *DisulfideEnergyContainer and the *DisulfidePotential classes to rapidly index into a residue that's known to form a disulfide. For the sake of computing derivatives, there are only three atoms that need to be readily available: CA, CB, and the atom which makes the disulfide bond, either SG or CEN. The DisulfideEnergyContainer is responsible for keeping the indices in one of these objects up-to-date with the residue it is meant to shadow.

Constructor & Destructor Documentation

core::scoring::disulfides::DisulfideAtomIndices::DisulfideAtomIndices ( conformation::Residue const &  res)

Member Function Documentation

bool core::scoring::disulfides::DisulfideAtomIndices::atom_gets_derivatives ( Size  atom_index) const
Size core::scoring::disulfides::DisulfideAtomIndices::c_alpha_index ( ) const
inline
Size core::scoring::disulfides::DisulfideAtomIndices::c_beta_index ( ) const
inline
DisulfideDerivativeAtom core::scoring::disulfides::DisulfideAtomIndices::derivative_atom ( Size  atom_index) const
Size core::scoring::disulfides::DisulfideAtomIndices::disulf_atom_index ( ) const
inline

Member Data Documentation

Size core::scoring::disulfides::DisulfideAtomIndices::c_alpha_index_
private
Size core::scoring::disulfides::DisulfideAtomIndices::c_beta_index_
private
utility::vector1< DisulfideDerivativeAtom > core::scoring::disulfides::DisulfideAtomIndices::derivative_atom_types_
private
Size core::scoring::disulfides::DisulfideAtomIndices::disulf_atom_index_
private

The documentation for this class was generated from the following files: