core::scoring::orbitals Namespace Reference

Classes
class	OrbitalsAssigned
class	OrbitalsLookup
class	OrbitalsScore
class	OrbitalsScoreCreator
class	OrbitalsStatistics

Typedefs
typedef utility::pointer::owning_ptr < OrbitalsLookup >	OrbitalsLookupOP
typedef utility::pointer::owning_ptr < OrbitalsLookup const >	OrbitalsLookupCOP
typedef utility::pointer::owning_ptr < OrbitalsScore >	OrbitalsScoreOP

Functions
ScoreType	score_type_for_orb_params (OrbitalsLookup const &lookup_table, bool hydrogen_interaction, bool backbone, core::Size orbtype1, OrbitalsLookup::h_type htype, core::Size orbtype2)
core::chemical::orbitals::orbital_type_enum	lookup_type_for_orbital_type (core::chemical::orbitals::orbital_type_enum orbital_type)
core::Size	surrogate_atom_for_orbital (core::conformation::Residue const &res, core::Size acceptor_index, core::chemical::orbitals::orbital_type_enum orbital_type)

Variables
static basic::Tracer	TR ("core.scoring.orbitals_hpol")

Typedef Documentation

typedef utility::pointer::owning_ptr< OrbitalsLookup const > core::scoring::orbitals::OrbitalsLookupCOP

typedef utility::pointer::owning_ptr< OrbitalsLookup > core::scoring::orbitals::OrbitalsLookupOP

typedef utility::pointer::owning_ptr< OrbitalsScore > core::scoring::orbitals::OrbitalsScoreOP

Function Documentation

core::chemical::orbitals::orbital_type_enum core::scoring::orbitals::lookup_type_for_orbital_type

(

core::chemical::orbitals::orbital_type_enum

orbital_type

)

References core::chemical::orbitals::O_p_sp2, core::chemical::orbitals::O_p_sp2_bb, core::chemical::orbitals::O_pi_sp2, and core::chemical::orbitals::O_pi_sp2_bb.

Referenced by core::scoring::orbitals::OrbitalsScore::assign_orb_H_derivs(), and core::scoring::orbitals::OrbitalsScore::get_orb_H_distance_and_energy().

ScoreType core::scoring::orbitals::score_type_for_orb_params	(	OrbitalsLookup const &	lookup_table,
		bool	hydrogen_interaction,
		bool	backbone,
		core::Size	orbtype1,
		OrbitalsLookup::h_type	htype,
		core::Size	orbtype2
	)

References core::chemical::orbitals::C_pi_sp2, core::scoring::fa_atr, core::scoring::orbitals::OrbitalsLookup::Haro_scOrbH, core::scoring::orbitals::OrbitalsLookup::Hpol_bbOrbH, core::scoring::orbitals::OrbitalsLookup::Hpol_scOrbH, core::scoring::orbitals_hpol_bb, core::scoring::pci_cation_pi, core::scoring::pci_hbond, core::scoring::pci_pi_pi, and core::scoring::pci_salt_bridge.

Referenced by core::scoring::orbitals::OrbitalsScore::scfxn_rules_for_energy(), and core::scoring::orbitals::OrbitalsScore::scfxn_rules_for_weight().

core::Size core::scoring::orbitals::surrogate_atom_for_orbital	(	core::conformation::Residue const &	res,
		core::Size	acceptor_index,
		core::chemical::orbitals::orbital_type_enum	orbital_type
	)

References core::chemical::ResidueType::atom_is_backbone(), core::chemical::ResidueType::attached_H_begin(), core::chemical::ResidueType::bonded_neighbor(), core::chemical::ResidueType::nbrs(), core::chemical::ResidueType::number_bonded_heavyatoms(), core::chemical::ResidueType::number_bonded_hydrogens(), core::chemical::orbitals::O_p_sp3, core::chemical::orbitals::S_p_sp3, and core::conformation::Residue::type().

Referenced by core::scoring::orbitals::OrbitalsScore::assign_orb_H_derivs(), and core::scoring::orbitals::OrbitalsScore::assign_orb_orb_derivs().

Variable Documentation

basic::Tracer core::scoring::orbitals::TR("core.scoring.orbitals_hpol")

static