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core::scoring::disulfides::DisulfideMatchingPotential Class Reference

#include <DisulfideMatchingPotential.hh>

Inheritance diagram for core::scoring::disulfides::DisulfideMatchingPotential:
Inheritance graph

Public Member Functions

 DisulfideMatchingPotential ()
 ~DisulfideMatchingPotential () override
void score_disulfide (core::conformation::Residue const &res1, core::conformation::Residue const &res2, core::Energy &match_t, core::Energy &match_r, core::Energy &match_rt, bool const mirror=false) const
 Calculates scoring terms for the disulfide bond specified. More...
Energy compute_matching_energy (pose::Pose const &pose) const

Private Member Functions

core::kinematics::RT disulfide_RT (core::conformation::Residue const &res1, core::conformation::Residue const &res2, bool const mirror=false) const
 calculates RT object for residue pair More...

Private Attributes

disulfides::DisulfideMatchingDatabase matching_database_

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::DisulfideMatchingPotential::DisulfideMatchingPotential ( )


core::scoring::disulfides::DisulfideMatchingPotential::~DisulfideMatchingPotential ( )


Member Function Documentation

Energy core::scoring::disulfides::DisulfideMatchingPotential::compute_matching_energy ( pose::Pose const &  pose) const
core::kinematics::RT core::scoring::disulfides::DisulfideMatchingPotential::disulfide_RT ( core::conformation::Residue const &  res1,
core::conformation::Residue const &  res2,
bool const  mirror = false 
) const

calculates RT object for residue pair

calculates some degrees of freedom between two centroid cys residues

If one of the residues is glycine it will be substituted with an idealize alanine geometry for the calculations which require a Cb molecule.

centroid_distance requires CEN atoms be defined. If full atom residues are specified this function returns centroid_distance of -1.

cbcb_distanceThe distance between Cbetas squared
centroid_distanceThe distance between centroids squared
cacbcb_angle_1The Ca1-Cb1-Cb2 planar angle, in degrees
cacbcb_angle_2The Ca2-Cb2-Cb1 planar angle, in degrees
cacbcbca_dihedralThe Ca1-Cb1-Cb2-Ca2 dihedral angle
backbone_dihedralThe N-Ca1-Ca2-C2 dihedral angle

References core::conformation::Residue::atom(), core::conformation::Residue::atom_index(), core::scoring::disulfides::RT_helper::RT_from_epos(), and protocols::kinmatch::xyz().

Referenced by score_disulfide().

void core::scoring::disulfides::DisulfideMatchingPotential::score_disulfide ( core::conformation::Residue const &  res1,
core::conformation::Residue const &  res2,
core::Energy match_t,
core::Energy match_r,
core::Energy match_rt,
bool const  mirror = false 
) const

Member Data Documentation

disulfides::DisulfideMatchingDatabase core::scoring::disulfides::DisulfideMatchingPotential::matching_database_

Referenced by score_disulfide().

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