Rosetta: protocols::hbnet::HBondNetStruct Struct Reference

struct that contains info needed for hbond networks More...

#include <HBNet.hh>

Inheritance diagram for protocols::hbnet::HBondNetStruct:

Inheritance graph

Public Member Functions
	HBondNetStruct ()

	HBondNetStruct (HBondNetStruct const &hbns)

	HBondNetStruct (HBondNetStruct &&)=default
	Move constructor (mainly for copy/swap idiom) We're just moving the structure from one address to the other, so a default bitwise copy is appropriate. More...

HBondNetStruct &	operator= (HBondNetStruct &&)=default
	Move assignment operator (mainly for copy/swap idiom) More...

HBondNetStruct &	operator= (HBondNetStruct const &rhs)
	Assigment operator, needed as copy constructor is specified. More...

bool	operator< (HBondNetStruct const &a) const

Public Attributes
bool	is_native

bool	is_extended

bool	term_w_bb

bool	term_w_start

bool	term_w_cycle

bool	scored

bool	sort_first_by_tot_unsat

bool	sort_by_percent_hbond_capacity

bool	cst_file_written

bool	network_pdb_written

bool	pml_file_written

std::string	outstring

core::Size	id

core::Size	total_hbonds

core::Size	total_polar_atoms

core::Size	num_intermolecular_hbs

core::Size	num_unsat_Hpol

core::Size	num_heavy_unsat

core::Size	lig_num_unsatisfied

core::Size	num_core_residues

core::Size	num_boundary_residues

core::Real	percent_hbond_capacity

core::Real	score

utility::vector1 < HBondResStructCOP >	residues

utility::vector1 < HBondResStructCOP >	asymm_residues

utility::vector1 < core::id::AtomID >	unsat_Hpols

utility::vector1 < core::id::AtomID >	unsat_accs

utility::vector1 < core::scoring::hbonds::HBondCOP >	hbond_vec

core::scoring::hbonds::HBondSetOP	hbond_set

std::vector< platform::uint >	lig_state_list

std::vector< core::Size >	net_indices

utility::vector1 < core::conformation::ResidueCOP >	rotamers

Detailed Description

struct that contains info needed for hbond networks

Constructor & Destructor Documentation

protocols::hbnet::HBondNetStruct::HBondNetStruct ( )

inline

protocols::hbnet::HBondNetStruct::HBondNetStruct ( HBondNetStruct const & hbns )

inline

protocols::hbnet::HBondNetStruct::HBondNetStruct ( HBondNetStruct && )

default

Move constructor (mainly for copy/swap idiom) We're just moving the structure from one address to the other, so a default bitwise copy is appropriate.

Member Function Documentation

bool protocols::hbnet::HBondNetStruct::operator< ( HBondNetStruct const & a ) const

inline

References lig_num_unsatisfied, num_unsat_Hpol, percent_hbond_capacity, score, sort_by_percent_hbond_capacity, and sort_first_by_tot_unsat.

HBondNetStruct& protocols::hbnet::HBondNetStruct::operator= ( HBondNetStruct && )

default

Move assignment operator (mainly for copy/swap idiom)

HBondNetStruct& protocols::hbnet::HBondNetStruct::operator= ( HBondNetStruct const & rhs )

inline

Assigment operator, needed as copy constructor is specified.

References core::id::swap().

Member Data Documentation

utility::vector1< HBondResStructCOP > protocols::hbnet::HBondNetStruct::asymm_residues

Referenced by protocols::hbnet::HBNetStapleInterface::network_meets_final_criteria(), protocols::hbnet::HBNetStapleInterface::num_helices_w_hbond(), protocols::hbnet::print_list_to_string(), protocols::hbnet::print_network(), and protocols::hbnet::print_network_w_pdb_numbering().

bool protocols::hbnet::HBondNetStruct::cst_file_written

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

core::scoring::hbonds::HBondSetOP protocols::hbnet::HBondNetStruct::hbond_set

Referenced by protocols::hbnet::HBNet::find_unsats(), protocols::hbnet::get_hbond_atom_pairs(), and protocols::hbnet::HBNetStapleInterface::network_meets_final_criteria().

utility::vector1< core::scoring::hbonds::HBondCOP > protocols::hbnet::HBondNetStruct::hbond_vec

Referenced by protocols::hbnet::HBNet::find_unsats(), protocols::hbnet::get_hbond_atom_pairs(), protocols::hbnet::get_num_protein_sc_sc_hbonds(), protocols::hbnet::HBNetStapleInterface::has_pH_His(), protocols::hbnet::his_tyr_connectivity(), protocols::hbnet::HBNetStapleInterface::network_meets_final_criteria(), protocols::hbnet::HBNetStapleInterface::num_intermolecular_hbonds(), and protocols::hbnet::HBNet::set_constraints().

core::Size protocols::hbnet::HBondNetStruct::id

Referenced by protocols::hbnet::print_network(), protocols::hbnet::print_network_w_pdb_numbering(), and protocols::hbnet::HBNet::set_constraints().

bool protocols::hbnet::HBondNetStruct::is_extended

Referenced by protocols::hbnet::HBNet::merge_2_branched_networks(), protocols::hbnet::print_network(), protocols::hbnet::print_network_w_pdb_numbering(), and protocols::hbnet::HBNet::set_constraints().

bool protocols::hbnet::HBondNetStruct::is_native

Referenced by protocols::hbnet::HBNet::merge_2_branched_networks(), protocols::hbnet::HBNet::minimize_network(), protocols::hbnet::print_network(), protocols::hbnet::print_network_w_pdb_numbering(), and protocols::hbnet::HBNet::set_constraints().

core::Size protocols::hbnet::HBondNetStruct::lig_num_unsatisfied

Referenced by operator<().

std::vector< platform::uint > protocols::hbnet::HBondNetStruct::lig_state_list

Referenced by protocols::hbnet::HBNet::merge_2_branched_networks().

std::vector< core::Size > protocols::hbnet::HBondNetStruct::net_indices

bool protocols::hbnet::HBondNetStruct::network_pdb_written

core::Size protocols::hbnet::HBondNetStruct::num_boundary_residues

core::Size protocols::hbnet::HBondNetStruct::num_core_residues

core::Size protocols::hbnet::HBondNetStruct::num_heavy_unsat

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

core::Size protocols::hbnet::HBondNetStruct::num_intermolecular_hbs

core::Size protocols::hbnet::HBondNetStruct::num_unsat_Hpol

Referenced by protocols::hbnet::HBNet::find_unsats(), operator<(), protocols::hbnet::HBNet::place_rots_on_pose(), protocols::hbnet::print_network(), and protocols::hbnet::print_network_w_pdb_numbering().

std::string protocols::hbnet::HBondNetStruct::outstring

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

core::Real protocols::hbnet::HBondNetStruct::percent_hbond_capacity

Referenced by protocols::hbnet::HBNet::find_unsats(), operator<(), protocols::hbnet::HBNet::place_rots_on_pose(), protocols::hbnet::print_network(), and protocols::hbnet::print_network_w_pdb_numbering().

bool protocols::hbnet::HBondNetStruct::pml_file_written

utility::vector1< HBondResStructCOP > protocols::hbnet::HBondNetStruct::residues

Referenced by protocols::hbnet::add_reslabels_to_pose(), protocols::hbnet::HBNet::find_unsats(), protocols::hbnet::get_hbond_atom_pairs(), protocols::hbnet::HBNet::merge_2_branched_networks(), protocols::hbnet::HBNet::minimize_network(), protocols::hbnet::HBNet::net_clash(), protocols::hbnet::network_contains_aa(), protocols::hbnet::HBNetStapleInterface::network_meets_final_criteria(), protocols::hbnet::HBNet::networks_identical_aa_sequence(), protocols::hbnet::HBNet::networks_unique(), protocols::hbnet::HBNet::num_boundary_res(), protocols::hbnet::HBNet::num_core_res(), protocols::hbnet::HBNetStapleInterface::num_helices_w_hbond(), protocols::hbnet::HBNet::place_rots_on_pose(), protocols::hbnet::print_list_to_string(), protocols::hbnet::print_network(), protocols::hbnet::print_network_w_pdb_numbering(), protocols::hbnet::HBNet::quick_and_dirty_network_has_heavy_atom_unsat(), and protocols::hbnet::HBNet::score_network_on_pose().

utility::vector1<core::conformation::ResidueCOP> protocols::hbnet::HBondNetStruct::rotamers

Referenced by protocols::hbnet::HBNet::minimize_network(), and protocols::hbnet::HBNet::place_rots_on_pose().

core::Real protocols::hbnet::HBondNetStruct::score

Referenced by operator<(), protocols::hbnet::HBNet::place_rots_on_pose(), protocols::hbnet::print_network(), protocols::hbnet::print_network_w_pdb_numbering(), and protocols::hbnet::HBNet::score_network_on_pose().

bool protocols::hbnet::HBondNetStruct::scored

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

bool protocols::hbnet::HBondNetStruct::sort_by_percent_hbond_capacity

Referenced by operator<().

bool protocols::hbnet::HBondNetStruct::sort_first_by_tot_unsat

Referenced by operator<().

bool protocols::hbnet::HBondNetStruct::term_w_bb

Referenced by protocols::hbnet::HBNet::merge_2_branched_networks(), protocols::hbnet::print_network(), protocols::hbnet::print_network_w_pdb_numbering(), and protocols::hbnet::HBNet::score_network_on_pose().

bool protocols::hbnet::HBondNetStruct::term_w_cycle

Referenced by protocols::hbnet::HBNet::merge_2_branched_networks(), protocols::hbnet::print_network(), and protocols::hbnet::print_network_w_pdb_numbering().

bool protocols::hbnet::HBondNetStruct::term_w_start

Referenced by protocols::hbnet::HBNet::merge_2_branched_networks(), protocols::hbnet::print_network(), and protocols::hbnet::print_network_w_pdb_numbering().

core::Size protocols::hbnet::HBondNetStruct::total_hbonds

Referenced by protocols::hbnet::get_hbond_atom_pairs(), protocols::hbnet::print_network(), and protocols::hbnet::print_network_w_pdb_numbering().

core::Size protocols::hbnet::HBondNetStruct::total_polar_atoms

utility::vector1<core::id::AtomID> protocols::hbnet::HBondNetStruct::unsat_accs

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

utility::vector1<core::id::AtomID> protocols::hbnet::HBondNetStruct::unsat_Hpols

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

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

src/protocols/hbnet/HBNet.hh