 |
Rosetta Core
2014.35
|
|
Rosetta Core
2014.35
|
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_ |
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.
| core::scoring::disulfides::DisulfideAtomIndices::DisulfideAtomIndices | ( | conformation::Residue const & | res | ) |
References core::conformation::Residue::atom_index(), c_alpha_index_, c_beta_index_, core::scoring::disulfides::CYS_C_ALPHA, core::scoring::disulfides::CYS_C_BETA, core::scoring::disulfides::CYS_CEN, core::scoring::disulfides::CYS_S_GAMMA, derivative_atom_types_, disulf_atom_index_, core::chemical::ResidueType::has(), and core::conformation::Residue::type().
| bool core::scoring::disulfides::DisulfideAtomIndices::atom_gets_derivatives | ( | Size | atom_index | ) | const |
References derivative_atom_types_, and core::scoring::disulfides::NO_DERIVATIVES_FOR_ATOM.
|
inline |
|
inline |
| DisulfideDerivativeAtom core::scoring::disulfides::DisulfideAtomIndices::derivative_atom | ( | Size | atom_index | ) | const |
References derivative_atom_types_.
Referenced by core::scoring::disulfides::FullatomDisulfidePotential::get_disulfide_derivatives_old().
|
inline |
The atom which participates in the disulfide bond SG for fullatom or CEN for centroid.
References disulf_atom_index_.
Referenced by core::scoring::disulfides::FullatomDisulfidePotential::get_disulfide_derivatives(), core::scoring::disulfides::FullatomDisulfidePotential::get_disulfide_derivatives_old(), and core::scoring::disulfides::FullatomDisulfidePotential::get_disulfide_params().
|
private |
Referenced by c_alpha_index(), and DisulfideAtomIndices().
|
private |
Referenced by c_beta_index(), and DisulfideAtomIndices().
|
private |
Referenced by atom_gets_derivatives(), derivative_atom(), and DisulfideAtomIndices().
|
private |
Referenced by disulf_atom_index(), and DisulfideAtomIndices().
1.8.7