core::scoring::orbitals::OrbitalsAssigned Class Reference

#include <OrbitalsAssigned.hh>

Public Member Functions
utility::vector1 < numeric::xyzVector < core::Real > >	get_lp_xyz (core::conformation::Residue const &residue)
utility::vector1 < numeric::xyzVector < core::Real > >	CoordinatesDihedral (std::string atom1, std::string atom2, std::string atom3, core::Real distance_xa, core::conformation::Residue const &residue)
utility::vector1 < numeric::xyzVector < core::Real > >	CoordinatesTetrahedral (std::string atom1, std::string atom2, std::string atom3, core::Real distance, core::conformation::Residue const &residue)
utility::vector1 < numeric::xyzVector < core::Real > >	aromatic_ring_center (numeric::xyzVector< core::Real > vector_d, numeric::xyzVector< core::Real > vector_f, core::conformation::Residue const &residue, core::Real dist)
utility::vector1 < numeric::xyzVector < core::Real > >	cp_function (std::string atomtype, numeric::xyzVector< core::Real > vector_d, numeric::xyzVector< core::Real > vector_f, core::conformation::Residue const &residue, core::Real dist)
utility::vector1< std::pair < numeric::xyzVector < core::Real >, std::string > >	get_hydrogens (core::conformation::Residue const &resid1)

Detailed Description

Definition at line 31 of file OrbitalsAssigned.hh.

Member Function Documentation

utility::vector1< numeric::xyzVector< core::Real > > core::scoring::orbitals::OrbitalsAssigned::aromatic_ring_center	(	numeric::xyzVector< core::Real >	vector_d,
		numeric::xyzVector< core::Real >	vector_f,
		core::conformation::Residue const &	residue,
		core::Real	dist
	)

Definition at line 307 of file OrbitalsAssigned.cc.

References core::conformation::Residue::atom(), core::conformation::Residue::atom_name(), core::conformation::Residue::atoms(), core::conformation::Residue::name3(), and core::conformation::Atom::xyz().

utility::vector1< numeric::xyzVector< core::Real > > core::scoring::orbitals::OrbitalsAssigned::CoordinatesDihedral	(	std::string	atom1,
		std::string	atom2,
		std::string	atom3,
		core::Real	distance_xa,
		core::conformation::Residue const &	residue
	)

Definition at line 218 of file OrbitalsAssigned.cc.

References core::conformation::Residue::atom(), protocols::match::upstream::b, core::pack::dunbrack::c, and core::conformation::Atom::xyz().

Referenced by get_lp_xyz().

utility::vector1< numeric::xyzVector< core::Real > > core::scoring::orbitals::OrbitalsAssigned::CoordinatesTetrahedral	(	std::string	atom1,
		std::string	atom2,
		std::string	atom3,
		core::Real	distance,
		core::conformation::Residue const &	residue
	)

Definition at line 269 of file OrbitalsAssigned.cc.

References core::conformation::Residue::atom(), and core::conformation::Atom::xyz().

Referenced by get_lp_xyz().

utility::vector1< numeric::xyzVector< core::Real > > core::scoring::orbitals::OrbitalsAssigned::cp_function	(	std::string	atomtype,
		numeric::xyzVector< core::Real >	vector_d,
		numeric::xyzVector< core::Real >	vector_f,
		core::conformation::Residue const &	residue,
		core::Real	dist
	)

Definition at line 415 of file OrbitalsAssigned.cc.

References core::conformation::Residue::atom(), core::conformation::Residue::atom_type(), core::conformation::Residue::atoms(), core::chemical::AtomType::name(), and core::conformation::Atom::xyz().

Referenced by get_lp_xyz().

utility::vector1< std::pair< numeric::xyzVector< core::Real >, std::string > > core::scoring::orbitals::OrbitalsAssigned::get_hydrogens

(

core::conformation::Residue const &

resid1)

Definition at line 437 of file OrbitalsAssigned.cc.

References core::conformation::Residue::atom(), core::conformation::Residue::atom_type(), core::conformation::Residue::atoms(), core::chemical::AtomType::name(), and core::conformation::Atom::xyz().

utility::vector1< numeric::xyzVector< core::Real > > core::scoring::orbitals::OrbitalsAssigned::get_lp_xyz

(

core::conformation::Residue const &

residue)

Definition at line 34 of file OrbitalsAssigned.cc.

References core::conformation::Residue::atom(), CoordinatesDihedral(), CoordinatesTetrahedral(), cp_function(), core::conformation::Residue::is_aromatic(), core::conformation::Residue::name3(), core::conformation::Residue::seqpos(), and core::conformation::Atom::xyz().

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

• src/core/scoring/orbitals/OrbitalsAssigned.hh
• src/core/scoring/orbitals/OrbitalsAssigned.cc