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protocols::hbnet::NetworkState Class Reference

#include <NetworkState.hh>

Public Member Functions

 NetworkState (core::scoring::hbonds::graph::HBondEdge const *monte_carlo_seed, core::scoring::hbonds::graph::HBondGraphOP const &hbond_graph)
 
 ~NetworkState ()
 
bool operator< (NetworkState const &rhs) const
 
void add_polar_atoms (core::scoring::hbonds::graph::HBondNode const *node)
 NetworkState keeps track of polar atoms that need to be satisfied. This function allows NetworkState to copy the vector of polar atoms from the HBondNode. More...
 
bool mres_has_unsats (unsigned int mres) const
 are there any buried unsats at this molten residue position that are not participating in network hbonds? More...
 
bool mres_has_heavy_unsats (unsigned int mres) const
 are there any heavy (not hydrogen) buried unsats at this molten residue position that are not participating in network hbonds? More...
 
boost::container::flat_map< unsigned int, core::scoring::hbonds::graph::AtomInfoSet > const & unsatisfied_sc_atoms_const () const
 
core::scoring::hbonds::graph::AtomInfoSetget_unsats_for_mres (unsigned int mres)
 get vector of AtomInfos for atoms that are unsatisfied More...
 
core::scoring::hbonds::graph::AtomInfoSet const * get_unsats_for_mres (unsigned int mres) const
 get vector of AtomInfos for atoms that are unsatisfied More...
 
utility::vector1< core::scoring::hbonds::graph::HBondNode const * > & nodes ()
 
utility::vector1< core::scoring::hbonds::graph::HBondNode const * > const & nodes () const
 
void add_node (core::scoring::hbonds::graph::HBondNode const *node)
 
utility::vector1< core::scoring::hbonds::graph::HBondEdge const * > & edges ()
 
utility::vector1< core::scoring::hbonds::graph::HBondEdge const * > const & edges () const
 
void add_edge (core::scoring::hbonds::graph::HBondEdge const *edge)
 
core::scoring::hbonds::graph::HBondEdge const * monte_carlo_seed () const
 
core::Real full_twobody_energy () const
 
void full_twobody_energy (core::Real setting)
 
void append_twobody_energy (core::Real setting)
 
core::Real score () const
 This holds whatever metric is used for sorting (getter) More...
 
void score (core::Real setting)
 This holds whatever metric is used for sorting (setter) More...
 

Private Attributes

utility::vector1< core::scoring::hbonds::graph::HBondNode const * > nodes_
 
utility::vector1< core::scoring::hbonds::graph::HBondEdge const * > edges_
 
core::scoring::hbonds::graph::HBondEdge const * monte_carlo_seed_
 
core::Real full_twobody_energy_
 
core::Real score_
 
boost::container::flat_map< unsigned int, core::scoring::hbonds::graph::AtomInfoSetunsatisfied_sc_atoms_
 

Constructor & Destructor Documentation

◆ NetworkState()

protocols::hbnet::NetworkState::NetworkState ( core::scoring::hbonds::graph::HBondEdge const *  monte_carlo_seed,
core::scoring::hbonds::graph::HBondGraphOP const &  hbond_graph 
)

◆ ~NetworkState()

protocols::hbnet::NetworkState::~NetworkState ( )
inline

Member Function Documentation

◆ add_edge()

void protocols::hbnet::NetworkState::add_edge ( core::scoring::hbonds::graph::HBondEdge const *  edge)
inline

References edges_.

◆ add_node()

void protocols::hbnet::NetworkState::add_node ( core::scoring::hbonds::graph::HBondNode const *  node)
inline

References nodes_.

◆ add_polar_atoms()

void protocols::hbnet::NetworkState::add_polar_atoms ( core::scoring::hbonds::graph::HBondNode const *  node)

◆ append_twobody_energy()

void protocols::hbnet::NetworkState::append_twobody_energy ( core::Real  setting)
inline

◆ edges() [1/2]

utility::vector1< core::scoring::hbonds::graph::HBondEdge const * >& protocols::hbnet::NetworkState::edges ( )
inline

◆ edges() [2/2]

utility::vector1< core::scoring::hbonds::graph::HBondEdge const * > const& protocols::hbnet::NetworkState::edges ( ) const
inline

References edges_.

◆ full_twobody_energy() [1/2]

core::Real protocols::hbnet::NetworkState::full_twobody_energy ( ) const
inline

◆ full_twobody_energy() [2/2]

void protocols::hbnet::NetworkState::full_twobody_energy ( core::Real  setting)
inline

References full_twobody_energy_.

◆ get_unsats_for_mres() [1/2]

core::scoring::hbonds::graph::AtomInfoSet * protocols::hbnet::NetworkState::get_unsats_for_mres ( unsigned int  mres)
inline

◆ get_unsats_for_mres() [2/2]

core::scoring::hbonds::graph::AtomInfoSet const * protocols::hbnet::NetworkState::get_unsats_for_mres ( unsigned int  mres) const
inline

get vector of AtomInfos for atoms that are unsatisfied

References unsatisfied_sc_atoms_.

◆ monte_carlo_seed()

core::scoring::hbonds::graph::HBondEdge const* protocols::hbnet::NetworkState::monte_carlo_seed ( ) const
inline

References monte_carlo_seed_.

Referenced by NetworkState().

◆ mres_has_heavy_unsats()

bool protocols::hbnet::NetworkState::mres_has_heavy_unsats ( unsigned int  mres) const
inline

are there any heavy (not hydrogen) buried unsats at this molten residue position that are not participating in network hbonds?

References get_unsats_for_mres().

Referenced by protocols::hbnet::HBNet::get_next_node().

◆ mres_has_unsats()

bool protocols::hbnet::NetworkState::mres_has_unsats ( unsigned int  mres) const
inline

are there any buried unsats at this molten residue position that are not participating in network hbonds?

References get_unsats_for_mres().

◆ nodes() [1/2]

utility::vector1< core::scoring::hbonds::graph::HBondNode const * >& protocols::hbnet::NetworkState::nodes ( )
inline

◆ nodes() [2/2]

utility::vector1< core::scoring::hbonds::graph::HBondNode const * > const& protocols::hbnet::NetworkState::nodes ( ) const
inline

References nodes_.

◆ operator<()

bool protocols::hbnet::NetworkState::operator< ( NetworkState const &  rhs) const
inline

References full_twobody_energy_.

◆ score() [1/2]

core::Real protocols::hbnet::NetworkState::score ( ) const
inline

◆ score() [2/2]

void protocols::hbnet::NetworkState::score ( core::Real  setting)
inline

This holds whatever metric is used for sorting (setter)

References score_.

◆ unsatisfied_sc_atoms_const()

boost::container::flat_map< unsigned int, core::scoring::hbonds::graph::AtomInfoSet > const& protocols::hbnet::NetworkState::unsatisfied_sc_atoms_const ( ) const
inline

Member Data Documentation

◆ edges_

utility::vector1< core::scoring::hbonds::graph::HBondEdge const * > protocols::hbnet::NetworkState::edges_
private

Referenced by add_edge(), edges(), and NetworkState().

◆ full_twobody_energy_

core::Real protocols::hbnet::NetworkState::full_twobody_energy_
private

◆ monte_carlo_seed_

core::scoring::hbonds::graph::HBondEdge const* protocols::hbnet::NetworkState::monte_carlo_seed_
private

Referenced by monte_carlo_seed(), and NetworkState().

◆ nodes_

utility::vector1< core::scoring::hbonds::graph::HBondNode const * > protocols::hbnet::NetworkState::nodes_
private

Referenced by add_node(), NetworkState(), and nodes().

◆ score_

core::Real protocols::hbnet::NetworkState::score_
private

Referenced by score().

◆ unsatisfied_sc_atoms_

boost::container::flat_map< unsigned int , core::scoring::hbonds::graph::AtomInfoSet > protocols::hbnet::NetworkState::unsatisfied_sc_atoms_
private

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