Rosetta  2020.37
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Protected Member Functions | Private Member Functions | Private Attributes | List of all members
core::pack::interaction_graph::SimpleNode Class Reference

#include <SimpleInteractionGraph.hh>

Inheritance diagram for core::pack::interaction_graph::SimpleNode:
Inheritance graph
[legend]

Public Member Functions

 SimpleNode (utility::graph::Graph *owner, Size resnum)
 
 ~SimpleNode () override
 
void copy_from (utility::graph::Node const *) override
 
void print () const override
 
platform::Size count_static_memory () const override
 
platform::Size count_dynamic_memory () const override
 
Real one_body_energy () const
 
Real proposed_one_body_energy () const
 
Real current_one_body_energy () const
 
bool moved () const
 Is this node considering a state substitution? More...
 
void commit_change ()
 Copy the alternate_residue_ pointer to the current_residue_ pointer; copy the alternate energies to the current energies for this node and its incident edges. More...
 
void commit_change_no_res_pointer_update ()
 Copy the alternate energies to the current energies for this node and its incident edges. More...
 
void reject_change (conformation::ResidueCOP res, basic::datacache::BasicDataCache &residue_data_cache)
 Reset state on this node so that its incident edges will no longer think it is considering an alternate conformation. More...
 
void set_current (conformation::ResidueCOP res, basic::datacache::BasicDataCache &residue_data_cache)
 Set the current residue COP, and follow by computing the energy for this residue with its neighbors and storing those computed energies on this node's edges as their "current" energies. More...
 
void set_alternate (conformation::ResidueCOP res, basic::datacache::BasicDataCache &residue_data_cache)
 Set the alternate residue COP and follow by computing the energy for this residue with its neighbors and storing those computed energies on this node's edges as their "proposed" energies. More...
 
void set_current_no_E_update (conformation::ResidueCOP res, basic::datacache::BasicDataCache &residue_data_cache)
 Passive mode behavior: set the current residue pointer without updating the current one body or two body energies. More...
 
void set_alternate_no_E_update (conformation::ResidueCOP res, basic::datacache::BasicDataCache &residue_data_cache)
 Passive mode behavior: set the current residue pointer without updating the alternate one body or proposed two body energies. More...
 
void update_energies_after_passive_change ()
 
conformation::ResidueCOP get_current () const
 return the pointer to the current state (might be 0) More...
 
conformation::ResidueCOP get_alternate () const
 return the pointer to the alternate state (might be 0) More...
 
conformation::Residue const & get_current_ref () const
 return the current state – must not be 0 More...
 
conformation::Residue const & get_alternate_ref () const
 return the alternate state – must not be 0 More...
 
Vector const & bb_centroid () const
 
Real bb_radius () const
 
Vector const & curr_sc_centroid () const
 
Real curr_sc_radius () const
 
Vector const & alt_sc_centroid () const
 
Real alt_sc_radius () const
 

Protected Member Functions

SimpleInteractionGraphget_simple_ig_owner ()
 
SimpleInteractionGraph const * get_simple_ig_owner () const
 
void initialize ()
 

Private Member Functions

void setup_for_scoring_for_residue (conformation::ResidueCOP res, basic::datacache::BasicDataCache &residue_data_cache)
 
void update_current_one_body_energy ()
 
void update_alternate_one_body_energy ()
 

Private Attributes

bool moved_
 
Real current_one_body_energy_
 
Real alternate_one_body_energy_
 
conformation::ResidueCOP current_residue_
 
conformation::ResidueCOP alternate_residue_
 
Vector bb_centroid_
 
Real bb_radius_
 
Vector curr_sc_centroid_
 
Real curr_sc_radius_
 
Vector alt_sc_centroid_
 
Real alt_sc_radius_
 

Constructor & Destructor Documentation

core::pack::interaction_graph::SimpleNode::SimpleNode ( utility::graph::Graph *  owner,
Size  resnum 
)

References initialize().

core::pack::interaction_graph::SimpleNode::~SimpleNode ( )
overridedefault

Member Function Documentation

Vector const & core::pack::interaction_graph::SimpleNode::alt_sc_centroid ( ) const

References alt_sc_centroid_.

Real core::pack::interaction_graph::SimpleNode::alt_sc_radius ( ) const

References alt_sc_radius_.

Vector const & core::pack::interaction_graph::SimpleNode::bb_centroid ( ) const

References bb_centroid_.

Real core::pack::interaction_graph::SimpleNode::bb_radius ( ) const

References bb_radius_.

void core::pack::interaction_graph::SimpleNode::commit_change ( )

Copy the alternate_residue_ pointer to the current_residue_ pointer; copy the alternate energies to the current energies for this node and its incident edges.

References alternate_residue_, commit_change_no_res_pointer_update(), and current_residue_.

Referenced by core::pack::interaction_graph::NPDHBSimpleNode::commit_change_npd().

void core::pack::interaction_graph::SimpleNode::commit_change_no_res_pointer_update ( )

Copy the alternate energies to the current energies for this node and its incident edges.

References alternate_one_body_energy_, current_one_body_energy_, and moved_.

Referenced by commit_change(), and core::pack::interaction_graph::NPDHBSimpleNode::commit_change_no_res_pointer_update().

void core::pack::interaction_graph::SimpleNode::copy_from ( utility::graph::Node const *  )
inlineoverride
platform::Size core::pack::interaction_graph::SimpleNode::count_dynamic_memory ( ) const
inlineoverride
platform::Size core::pack::interaction_graph::SimpleNode::count_static_memory ( ) const
inlineoverride
Vector const & core::pack::interaction_graph::SimpleNode::curr_sc_centroid ( ) const

References curr_sc_centroid_.

Real core::pack::interaction_graph::SimpleNode::curr_sc_radius ( ) const

References curr_sc_radius_.

Real core::pack::interaction_graph::SimpleNode::current_one_body_energy ( ) const
conformation::ResidueCOP core::pack::interaction_graph::SimpleNode::get_alternate ( ) const
conformation::Residue const & core::pack::interaction_graph::SimpleNode::get_alternate_ref ( ) const
conformation::ResidueCOP core::pack::interaction_graph::SimpleNode::get_current ( ) const
conformation::Residue const & core::pack::interaction_graph::SimpleNode::get_current_ref ( ) const
SimpleInteractionGraph * core::pack::interaction_graph::SimpleNode::get_simple_ig_owner ( )
inlineprotected
SimpleInteractionGraph const * core::pack::interaction_graph::SimpleNode::get_simple_ig_owner ( ) const
inlineprotected
void core::pack::interaction_graph::SimpleNode::initialize ( )
protected
bool core::pack::interaction_graph::SimpleNode::moved ( ) const

Is this node considering a state substitution?

References moved_.

Real core::pack::interaction_graph::SimpleNode::one_body_energy ( ) const
void core::pack::interaction_graph::SimpleNode::print ( ) const
inlineoverride
Real core::pack::interaction_graph::SimpleNode::proposed_one_body_energy ( ) const
void core::pack::interaction_graph::SimpleNode::reject_change ( conformation::ResidueCOP  res,
basic::datacache::BasicDataCache &  residue_data_cache 
)

Reset state on this node so that its incident edges will no longer think it is considering an alternate conformation.

References moved_, and setup_for_scoring_for_residue().

Referenced by core::pack::interaction_graph::NPDHBSimpleNode::reject_change_npd().

void core::pack::interaction_graph::SimpleNode::set_alternate ( conformation::ResidueCOP  res,
basic::datacache::BasicDataCache &  residue_data_cache 
)

Set the alternate residue COP and follow by computing the energy for this residue with its neighbors and storing those computed energies on this node's edges as their "proposed" energies.

References alt_sc_centroid_, alt_sc_radius_, alternate_residue_, core::scoring::compute_sc_centroid(), core::scoring::compute_sc_radius(), moved_, setup_for_scoring_for_residue(), core::pack::interaction_graph::TR(), and update_alternate_one_body_energy().

void core::pack::interaction_graph::SimpleNode::set_alternate_no_E_update ( conformation::ResidueCOP  res,
basic::datacache::BasicDataCache &  residue_data_cache 
)

Passive mode behavior: set the current residue pointer without updating the alternate one body or proposed two body energies.

References alternate_residue_, moved_, and setup_for_scoring_for_residue().

void core::pack::interaction_graph::SimpleNode::set_current ( conformation::ResidueCOP  res,
basic::datacache::BasicDataCache &  residue_data_cache 
)

Set the current residue COP, and follow by computing the energy for this residue with its neighbors and storing those computed energies on this node's edges as their "current" energies.

References bb_centroid_, bb_radius_, core::scoring::compute_bb_centroid(), core::scoring::compute_bb_radius(), core::scoring::compute_sc_centroid(), core::scoring::compute_sc_radius(), curr_sc_centroid_, curr_sc_radius_, current_residue_, moved_, setup_for_scoring_for_residue(), and update_current_one_body_energy().

void core::pack::interaction_graph::SimpleNode::set_current_no_E_update ( conformation::ResidueCOP  res,
basic::datacache::BasicDataCache &  residue_data_cache 
)

Passive mode behavior: set the current residue pointer without updating the current one body or two body energies.

References current_residue_, and setup_for_scoring_for_residue().

void core::pack::interaction_graph::SimpleNode::setup_for_scoring_for_residue ( conformation::ResidueCOP  res,
basic::datacache::BasicDataCache &  residue_data_cache 
)
private
void core::pack::interaction_graph::SimpleNode::update_alternate_one_body_energy ( )
private
void core::pack::interaction_graph::SimpleNode::update_current_one_body_energy ( )
private

References current_one_body_energy_, and current_residue_.

Referenced by set_current().

void core::pack::interaction_graph::SimpleNode::update_energies_after_passive_change ( )

Member Data Documentation

Vector core::pack::interaction_graph::SimpleNode::alt_sc_centroid_
private

Referenced by alt_sc_centroid(), and set_alternate().

Real core::pack::interaction_graph::SimpleNode::alt_sc_radius_
private

Referenced by alt_sc_radius(), and set_alternate().

Real core::pack::interaction_graph::SimpleNode::alternate_one_body_energy_
private
conformation::ResidueCOP core::pack::interaction_graph::SimpleNode::alternate_residue_
private
Vector core::pack::interaction_graph::SimpleNode::bb_centroid_
private

Referenced by bb_centroid(), and set_current().

Real core::pack::interaction_graph::SimpleNode::bb_radius_
private

Referenced by bb_radius(), and set_current().

Vector core::pack::interaction_graph::SimpleNode::curr_sc_centroid_
private

Referenced by curr_sc_centroid(), and set_current().

Real core::pack::interaction_graph::SimpleNode::curr_sc_radius_
private

Referenced by curr_sc_radius(), and set_current().

Real core::pack::interaction_graph::SimpleNode::current_one_body_energy_
private
conformation::ResidueCOP core::pack::interaction_graph::SimpleNode::current_residue_
private
bool core::pack::interaction_graph::SimpleNode::moved_
private

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