protocols::ligand_docking::ga_ligand_dock::OutputStructureStore Class Reference

helper class to manage multiple outputs More...

#include <GALigandDock.hh>

Public Member Functions
	OutputStructureStore ()
void	dens_push (core::pose::Pose const &pose, core::Real E, core::Real rms=0.0, core::Real ligandscore=0.0, core::Real recscore=0.0, core::Size ranking_prerelax=0, std::string ligandname="", core::Real lig_dens=0.0, core::Real native_hbond_ratio=0.0, core::Real hbond_count=0.0, core::Real pocket_cc=0.0)
void	push (core::pose::Pose const &pose, core::Real E, core::Real rms=0.0, core::Real complexscore=0.0, core::Real ligandscore=0.0, core::Real recscore=0.0, core::Size ranking_prerelax=0, std::string ligandname="")
void	dens_pop (core::pose::Pose &pose, core::Real &E, core::Real &rms, core::Real &ligandscore, core::Real &recscore, core::Size &ranking_prerelax, std::string &ligandname, core::Real &lig_dens, core::Real &native_hbond_ratio, core::Real &hbond_count, core::Real &pocket_cc)
void	pop (core::pose::Pose &pose, core::Real &E, core::Real &rms, core::Real &complexscore, core::Real &ligandscore, core::Real &recscore, core::Size &ranking_prerelax, std::string &ligandname)
void	dH_pop (core::pose::Pose &pose, core::Real &E, core::Real &rms, core::Real &complexscore, core::Real &ligandscore, core::Real &recscore, core::Size &ranking_prerelax, std::string &ligandname)
core::pose::PoseOP	dens_pop ()
core::pose::PoseOP	pop (std::string metric="score")
void	clear ()
void	dens_clear ()
bool	has_data ()
bool	dens_has_data ()
core::Size	size ()
core::Size	dens_size ()

Private Attributes
std::priority_queue< StructInfo, std::vector< StructInfo >, StructInfoComp >	struct_store_
std::priority_queue< StructInfo, std::vector< StructInfo >, StructInfoCompdH >	struct_store_dH_
std::priority_queue< DensStructInfo, std::vector< DensStructInfo >, DensStructInfoComp >	dens_struct_store_

Detailed Description

helper class to manage multiple outputs

Constructor & Destructor Documentation

OutputStructureStore()

protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::OutputStructureStore ( )

inline

Member Function Documentation

clear()

void protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::clear ( )

inline

References struct_store_.

dens_clear()

void protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::dens_clear ( )

inline

References dens_struct_store_.

dens_has_data()

bool protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::dens_has_data ( )

inline

References dens_struct_store_.

Referenced by dens_pop().

dens_pop() [1/2]

core::pose::PoseOP protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::dens_pop ( )

inline

References dens_has_data(), protocols::comparative_modeling::features::E, core::scoring::rms, and core::pose::setPoseExtraScore().

dens_pop() [2/2]

void protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::dens_pop ( core::pose::Pose &  pose, core::Real &  E, core::Real &  rms, core::Real &  ligandscore, core::Real &  recscore, core::Size &  ranking_prerelax, std::string &  ligandname, core::Real &  lig_dens, core::Real &  native_hbond_ratio, core::Real &  hbond_count, core::Real &  pocket_cc  )

inline

References core::pose::Pose::constraint_set(), dens_struct_store_, and core::scoring::rms.

Referenced by protocols::ligand_docking::ga_ligand_dock::GALigandDock::run_docking().

dens_push()

void protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::dens_push ( core::pose::Pose const &  pose, core::Real  E, core::Real  rms = 0.0, core::Real  ligandscore = 0.0, core::Real  recscore = 0.0, core::Size  ranking_prerelax = 0, std::string  ligandname = "", core::Real  lig_dens = 0.0, core::Real  native_hbond_ratio = 0.0, core::Real  hbond_count = 0.0, core::Real  pocket_cc = 0.0  )

inline

References core::pose::Pose::constraint_set(), protocols::ligand_docking::ga_ligand_dock::DensStructInfo::cst, dens_struct_store_, protocols::comparative_modeling::features::E, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::E, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::hbond_count, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::lig_dens, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::ligandname, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::ligandscore, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::native_hbond_ratio, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::pocket_cc, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::ranking_prerelax, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::recscore, core::scoring::rms, protocols::ligand_docking::ga_ligand_dock::DensStructInfo::rms, and protocols::ligand_docking::ga_ligand_dock::DensStructInfo::str.

Referenced by protocols::ligand_docking::ga_ligand_dock::GALigandDock::run_docking().

dens_size()

core::Size protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::dens_size ( )

inline

References dens_struct_store_.

dH_pop()

void protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::dH_pop ( core::pose::Pose &  pose, core::Real &  E, core::Real &  rms, core::Real &  complexscore, core::Real &  ligandscore, core::Real &  recscore, core::Size &  ranking_prerelax, std::string &  ligandname  )

inline

References core::pose::Pose::constraint_set(), core::scoring::rms, and struct_store_dH_.

Referenced by pop().

has_data()

bool protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::has_data ( )

inline

References struct_store_.

Referenced by pop().

pop() [1/2]

void protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::pop ( core::pose::Pose &  pose, core::Real &  E, core::Real &  rms, core::Real &  complexscore, core::Real &  ligandscore, core::Real &  recscore, core::Size &  ranking_prerelax, std::string &  ligandname  )

inline

References core::pose::Pose::constraint_set(), core::scoring::rms, and struct_store_.

Referenced by pop(), and protocols::ligand_docking::ga_ligand_dock::GALigandDock::run_docking().

pop() [2/2]

core::pose::PoseOP protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::pop ( std::string  metric = "score" )

inline

References dH_pop(), protocols::comparative_modeling::features::E, has_data(), pop(), core::scoring::rms, and core::pose::setPoseExtraScore().

push()

void protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::push ( core::pose::Pose const &  pose, core::Real  E, core::Real  rms = 0.0, core::Real  complexscore = 0.0, core::Real  ligandscore = 0.0, core::Real  recscore = 0.0, core::Size  ranking_prerelax = 0, std::string  ligandname = ""  )

inline

References protocols::ligand_docking::ga_ligand_dock::StructInfo::complexscore, core::pose::Pose::constraint_set(), protocols::ligand_docking::ga_ligand_dock::StructInfo::cst, protocols::ligand_docking::ga_ligand_dock::StructInfo::dH, protocols::comparative_modeling::features::E, protocols::ligand_docking::ga_ligand_dock::StructInfo::E, protocols::ligand_docking::ga_ligand_dock::StructInfo::ligandname, protocols::ligand_docking::ga_ligand_dock::StructInfo::ligandscore, protocols::ligand_docking::ga_ligand_dock::StructInfo::ranking_prerelax, protocols::ligand_docking::ga_ligand_dock::StructInfo::recscore, core::scoring::rms, protocols::ligand_docking::ga_ligand_dock::StructInfo::rms, protocols::ligand_docking::ga_ligand_dock::StructInfo::str, struct_store_, and struct_store_dH_.

Referenced by protocols::ligand_docking::ga_ligand_dock::GALigandDock::run_docking().

size()

core::Size protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::size ( )

inline

References struct_store_.

Member Data Documentation

dens_struct_store_

std::priority_queue< DensStructInfo, std::vector<DensStructInfo> , DensStructInfoComp > protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::dens_struct_store_

private

Referenced by dens_clear(), dens_has_data(), dens_pop(), dens_push(), and dens_size().

struct_store_

std::priority_queue< StructInfo, std::vector<StructInfo> , StructInfoComp > protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::struct_store_

private

Referenced by clear(), has_data(), pop(), push(), and size().

struct_store_dH_

std::priority_queue< StructInfo, std::vector<StructInfo> , StructInfoCompdH > protocols::ligand_docking::ga_ligand_dock::OutputStructureStore::struct_store_dH_

private

Referenced by dH_pop(), and push().

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

• src/protocols/ligand_docking/GALigandDock/GALigandDock.hh