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:

• src/core/chemical/orbitals/ICoorOrbitalData.hh
• src/core/chemical/orbitals/ICoorOrbitalData.cc