Rosetta 3.4
Public Member Functions
core::scoring::disulfides::CentroidDisulfidePotential Class Reference

#include <CentroidDisulfidePotential.hh>

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List of all members.

Public Member Functions

 CentroidDisulfidePotential ()
 ~CentroidDisulfidePotential ()
void score_disulfide (core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Energy &cbcb_distance_score, core::Energy &centroid_distance_score, core::Energy &cacbcb_angle_1_score, core::Energy &cacbcb_angle_2_score, core::Energy &cacbcbca_dihedral_score, core::Energy &backbone_dihedral_score) const
 Calculates scoring terms for the disulfide bond specified.
void score_disulfide (core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Real &cbcb_distance_sq, core::Real &centroid_distance_sq, core::Real &cacbcb_angle_1, core::Real &cacbcb_angle_2, core::Real &cacbcbca_dihedral, core::Real &backbone_dihedral, core::Energy &cbcb_distance_score, core::Energy &centroid_distance_score, core::Energy &cacbcb_angle_1_score, core::Energy &cacbcb_angle_2_score, core::Energy &cacbcbca_dihedral_score, core::Energy &backbone_dihedral_score, core::Real &cb_score_factor) const
 Calculates scoring terms and geometry.
bool is_disulfide (core::conformation::Residue const &res1, core::conformation::Residue const &res2) const
 Decide whether there is a disulfide bond between two residues.

Detailed Description

This class scores centroid disulfide bonds It is intended to be a singleton with a single instance held by ScoringManager.

The energy functions are derived from those present in Rosetta++


Constructor & Destructor Documentation

core::scoring::disulfides::CentroidDisulfidePotential::CentroidDisulfidePotential ( )

Constructor

core::scoring::disulfides::CentroidDisulfidePotential::~CentroidDisulfidePotential ( )

Deconstructor


Member Function Documentation

bool core::scoring::disulfides::CentroidDisulfidePotential::is_disulfide ( core::conformation::Residue const &  res1,
core::conformation::Residue const &  res2 
) const

Decide whether there is a disulfide bond between two residues.

Does not require that the residues be cysteines, so if this is important you should check for CYS first. (The relaxed requirements are useful for design.)

Referenced by protocols::protein_interface_design::movers::DisulfideMover::disulfide_list().

void core::scoring::disulfides::CentroidDisulfidePotential::score_disulfide ( core::conformation::Residue const &  res1,
core::conformation::Residue const &  res2,
core::Energy cbcb_distance_score,
core::Energy centroid_distance_score,
core::Energy cacbcb_angle_1_score,
core::Energy cacbcb_angle_2_score,
core::Energy cacbcbca_dihedral_score,
core::Energy backbone_dihedral_score 
) const

Calculates scoring terms for the disulfide bond specified.

Note:
Equivalent to the expanded form, but discards geometry info

Referenced by core::scoring::disulfides::CentroidDisulfideEnergy::residue_pair_energy().

void core::scoring::disulfides::CentroidDisulfidePotential::score_disulfide ( core::conformation::Residue const &  res1,
core::conformation::Residue const &  res2,
core::Real cbcb_distance_sq,
core::Real centroid_distance_sq,
core::Real cacbcb_angle_1,
core::Real cacbcb_angle_2,
core::Real cacbcbca_dihedral,
core::Real backbone_dihedral,
core::Energy cbcb_distance_score,
core::Energy centroid_distance_score,
core::Energy cacbcb_angle_1_score,
core::Energy cacbcb_angle_2_score,
core::Energy cacbcbca_dihedral_score,
core::Energy backbone_dihedral_score,
core::Real cb_score_factor 
) const

Calculates scoring terms and geometry.

If a full atom pose is given, centroid_distance_score will be zero.

If one of the residues is glycine it will be replaced with alanine for the scores which require a CB atom.

Note:
distances are given squared to avoid calling std::sqrt unnecessarily

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