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Public Member Functions | Private Attributes | List of all members
core::chemical::orbitals::ICoorOrbitalData Class Reference

#include <ICoorOrbitalData.hh>

Public Member Functions

 ICoorOrbitalData ()
 default constructor More...
 
 ICoorOrbitalData (Real phi, Real theata, Real distance, std::string const &stub1, std::string const &stub2, std::string const &stub3)
 
Real phi () const
 return the phi for a given orbital More...
 
Real theta () const
 return the theta for a given orbital More...
 
Real distance () const
 return the distance for a given orbital More...
 
Vector build (Vector stub1_xyz, Vector stub2_xyz, Vector stub3_xyz) const
 build the xyz coordinates for an orbital based upon the stub1, stub2, stub3 xyz coordinates. More...
 
void replace_stub1 (std::string const &atom1)
 
void replace_stub2 (std::string const &atom2)
 
void replace_stub3 (std::string const &atom3)
 
std::string const & get_stub1 () const
 
std::string const & get_stub2 () const
 
std::string const & get_stub3 () const
 

Private Attributes

Real phi_
 
Real theta_
 
Real distance_
 
std::string stub1_
 
std::string stub2_
 
std::string stub3_
 

Constructor & Destructor Documentation

core::chemical::orbitals::ICoorOrbitalData::ICoorOrbitalData ( )

default constructor

construct ICoorOrbitalData.

core::chemical::orbitals::ICoorOrbitalData::ICoorOrbitalData ( Real  phi,
Real  theata,
Real  distance,
std::string const &  stub1,
std::string const &  stub2,
std::string const &  stub3 
)

Member Function Documentation

Vector core::chemical::orbitals::ICoorOrbitalData::build ( Vector  stub1_xyz,
Vector  stub2_xyz,
Vector  stub3_xyz 
) const

build the xyz coordinates for an orbital based upon the stub1, stub2, stub3 xyz coordinates.

Note
NOTE!!!!!!!!!!! The internal coordinates cannot contain an orbital as the stub1, stub2, or stub3 atom. This is because the xyz coordinates are not updated when the conformation changes. The stub1, stub2, stub2 atoms must be actual atoms and not orbitals!!!!11111!!!!!!!11111!(design feature or flaw? you decide)

References distance_, phi_, core::kinematics::Stub::spherical(), and theta_.

Real core::chemical::orbitals::ICoorOrbitalData::distance ( ) const

return the distance for a given orbital

References distance_.

std::string const& core::chemical::orbitals::ICoorOrbitalData::get_stub1 ( ) const
inline

References stub1_.

std::string const& core::chemical::orbitals::ICoorOrbitalData::get_stub2 ( ) const
inline

References stub2_.

std::string const& core::chemical::orbitals::ICoorOrbitalData::get_stub3 ( ) const
inline

References stub3_.

Real core::chemical::orbitals::ICoorOrbitalData::phi ( ) const

return the phi for a given orbital

References phi_.

void core::chemical::orbitals::ICoorOrbitalData::replace_stub1 ( std::string const &  atom1)
inline

References stub1_.

void core::chemical::orbitals::ICoorOrbitalData::replace_stub2 ( std::string const &  atom2)
inline

References stub2_.

void core::chemical::orbitals::ICoorOrbitalData::replace_stub3 ( std::string const &  atom3)
inline

References stub3_.

Real core::chemical::orbitals::ICoorOrbitalData::theta ( ) const

return the theta for a given orbital

References theta_.

Member Data Documentation

Real core::chemical::orbitals::ICoorOrbitalData::distance_
private

Referenced by build(), and distance().

Real core::chemical::orbitals::ICoorOrbitalData::phi_
private

Referenced by build(), and phi().

std::string core::chemical::orbitals::ICoorOrbitalData::stub1_
private

Referenced by get_stub1(), and replace_stub1().

std::string core::chemical::orbitals::ICoorOrbitalData::stub2_
private

Referenced by get_stub2(), and replace_stub2().

std::string core::chemical::orbitals::ICoorOrbitalData::stub3_
private

Referenced by get_stub3(), and replace_stub3().

Real core::chemical::orbitals::ICoorOrbitalData::theta_
private

Referenced by build(), and theta().


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