protocols::sewing::data_storage::LigandDescription Struct Reference

#include <LigandResidue.hh>

Public Member Functions
	LigandDescription ()

Public Attributes
core::Size	ligand_id = 0
bool	partner_ligand =false
std::string	ligand_resnum_string =""
core::select::residue_selector::ResidueSelectorCOP	ligand_selector =nullptr
core::Size	ligand_resnum =0
bool	auto_detect_contacts =true
utility::vector1< ContactDescription >	ligand_contacts
utility::vector1< std::string >	alignment_atoms_str
utility::vector1< core::Size >	alignment_atoms_num
std::map< std::string, hashing::IdealContact >	ideal_contacts_str
std::map< core::Size, hashing::IdealContact >	ideal_contacts_num
std::string	pdb_conformers_string
utility::vector1< core::conformation::ResidueCOP >	pdb_conformers
utility::vector1< std::string >	ligand_coord_files
utility::pointer::shared_ptr< std::map< char, hashing::LigandHashMap > >	ligand_coords
core::Real	geometry_score_threshold

Constructor & Destructor Documentation

LigandDescription()

protocols::sewing::data_storage::LigandDescription::LigandDescription ( )

inline

Member Data Documentation

alignment_atoms_num

utility::vector1< core::Size > protocols::sewing::data_storage::LigandDescription::alignment_atoms_num

alignment_atoms_str

utility::vector1< std::string > protocols::sewing::data_storage::LigandDescription::alignment_atoms_str

Referenced by protocols::sewing::hashing::AlignmentFileGeneratorMover::parse_ligands_tag().

auto_detect_contacts

bool protocols::sewing::data_storage::LigandDescription::auto_detect_contacts =true

Referenced by protocols::sewing::hashing::AlignmentFileGeneratorMover::parse_ligands_tag().

geometry_score_threshold

core::Real protocols::sewing::data_storage::LigandDescription::geometry_score_threshold

Referenced by protocols::sewing::hashing::LigandBindingResPlacer::parse_ideal_contacts().

ideal_contacts_num

std::map< core::Size, hashing::IdealContact > protocols::sewing::data_storage::LigandDescription::ideal_contacts_num

ideal_contacts_str

std::map< std::string, hashing::IdealContact > protocols::sewing::data_storage::LigandDescription::ideal_contacts_str

Referenced by protocols::sewing::hashing::LigandBindingResPlacer::parse_ideal_contacts().

ligand_contacts

utility::vector1< ContactDescription > protocols::sewing::data_storage::LigandDescription::ligand_contacts

Referenced by protocols::sewing::hashing::AlignmentFileGeneratorMover::parse_ligands_tag().

ligand_coord_files

utility::vector1< std::string > protocols::sewing::data_storage::LigandDescription::ligand_coord_files

Referenced by protocols::sewing::hashing::LigandBindingResPlacer::parse_ideal_contacts().

ligand_coords

utility::pointer::shared_ptr< std::map< char, hashing::LigandHashMap > > protocols::sewing::data_storage::LigandDescription::ligand_coords

ligand_id

core::Size protocols::sewing::data_storage::LigandDescription::ligand_id = 0

Referenced by protocols::sewing::data_storage::SmartAssembly::load_initial_conformers().

ligand_resnum

core::Size protocols::sewing::data_storage::LigandDescription::ligand_resnum =0

Referenced by protocols::sewing::hashing::AlignmentFileGeneratorMover::add_pose_segments_to_segment_vector().

ligand_resnum_string

std::string protocols::sewing::data_storage::LigandDescription::ligand_resnum_string =""

Referenced by protocols::sewing::hashing::AlignmentFileGeneratorMover::parse_ligands_tag().

ligand_selector

core::select::residue_selector::ResidueSelectorCOP protocols::sewing::data_storage::LigandDescription::ligand_selector =nullptr

Referenced by protocols::sewing::hashing::AlignmentFileGeneratorMover::parse_ligands_tag().

partner_ligand

bool protocols::sewing::data_storage::LigandDescription::partner_ligand =false

Referenced by protocols::sewing::hashing::AlignmentFileGeneratorMover::parse_ligands_tag().

pdb_conformers

utility::vector1< core::conformation::ResidueCOP > protocols::sewing::data_storage::LigandDescription::pdb_conformers

Referenced by protocols::sewing::data_storage::SmartAssembly::load_initial_conformers().

pdb_conformers_string

std::string protocols::sewing::data_storage::LigandDescription::pdb_conformers_string

Referenced by protocols::sewing::hashing::AlignmentFileGeneratorMover::parse_ligands_tag().

---

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

• src/protocols/sewing/data_storage/LigandResidue.hh