Rosetta 3.4
Public Member Functions
core::chemical::orbitals::AssignOrbitals Class Reference

#include <AssignOrbitals.hh>

Collaboration diagram for core::chemical::orbitals::AssignOrbitals:
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List of all members.

Public Member Functions

 AssignOrbitals (core::chemical::ResidueTypeOP const restype)
void assign_orbitals ()
void assign_only_pi_orbitals_to_atom (OrbInfo const &orbital_info, core::chemical::AtomType const &atmtype)
void assign_sp2_sp_orbitals_to_one_bonded_atom (OrbInfo const &orbital_info, core::chemical::AtomType const &atmtype)
void add_orbitals_to_restype (core::Size const atm_index2, core::Size const atm_index3, OrbInfo const &orbital_info, core::chemical::AtomType const &atmtype, std::string const atom_hybridization, utility::vector1< numeric::xyzVector< core::Real > > const orbital_xyz_vectors)
utility::vector1
< numeric::xyzVector
< core::Real > > 
cross_product_helper (core::Size const atm_index1, core::Size const atm_index2, core::Size const atm_index3, core::Real const dist)
void calculate_orbital_icoor (numeric::xyzVector< core::Real > const orbital_xyz, core::Size const atm_index1, core::Size const atm_index2, core::Size const atm_index3, std::string const orbital_element_name)
utility::vector1
< numeric::xyzVector
< core::Real > > 
Coordinates_TriganolPlanar_bondedto1atom_helper (core::Size const atm_index1, core::Size const atm_index2, core::Size const atm_index3, core::Real const dist)
utility::vector1
< numeric::xyzVector
< core::Real > > 
Coordinates_Tetrahedral_bondedto3atoms_helper (core::Size const atm_index1, core::Size const atm_index2, core::Size const atm_index3, core::Size const atm_index4, core::Real const dist)

Constructor & Destructor Documentation

core::chemical::orbitals::AssignOrbitals::AssignOrbitals ( core::chemical::ResidueTypeOP const  restype)

Member Function Documentation

void core::chemical::orbitals::AssignOrbitals::add_orbitals_to_restype ( core::Size const  atm_index2,
core::Size const  atm_index3,
OrbInfo const &  orbital_info,
core::chemical::AtomType const &  atmtype,
std::string const  atom_hybridization,
utility::vector1< numeric::xyzVector< core::Real > > const  orbital_xyz_vectors 
)
void core::chemical::orbitals::AssignOrbitals::assign_only_pi_orbitals_to_atom ( OrbInfo const &  orbital_info,
core::chemical::AtomType const &  atmtype 
)
void core::chemical::orbitals::AssignOrbitals::assign_orbitals ( )
void core::chemical::orbitals::AssignOrbitals::assign_sp2_sp_orbitals_to_one_bonded_atom ( OrbInfo const &  orbital_info,
core::chemical::AtomType const &  atmtype 
)
void core::chemical::orbitals::AssignOrbitals::calculate_orbital_icoor ( numeric::xyzVector< core::Real > const  orbital_xyz,
core::Size const  atm_index1,
core::Size const  atm_index2,
core::Size const  atm_index3,
std::string const  orbital_element_name 
)
utility::vector1< numeric::xyzVector< core::Real > > core::chemical::orbitals::AssignOrbitals::Coordinates_Tetrahedral_bondedto3atoms_helper ( core::Size const  atm_index1,
core::Size const  atm_index2,
core::Size const  atm_index3,
core::Size const  atm_index4,
core::Real const  dist 
)

Referenced by assign_orbitals().

utility::vector1< numeric::xyzVector< core::Real > > core::chemical::orbitals::AssignOrbitals::Coordinates_TriganolPlanar_bondedto1atom_helper ( core::Size const  atm_index1,
core::Size const  atm_index2,
core::Size const  atm_index3,
core::Real const  dist 
)
utility::vector1< numeric::xyzVector< core::Real > > core::chemical::orbitals::AssignOrbitals::cross_product_helper ( core::Size const  atm_index1,
core::Size const  atm_index2,
core::Size const  atm_index3,
core::Real const  dist 
)

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