core::chemical::orbitals::ICoorOrbitalData Class Reference

#include <ICoorOrbitalData.hh>

Public Member Functions
	ICoorOrbitalData ()
	default constructor More...
	ICoorOrbitalData (Real phi, Real theata, Real distance, Size stub1, Size stub2, Size stub3, VD v1, VD v2, VD v3)
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 (const core::Size atom1)
void	replace_stub2 (const core::Size atom2)
void	replace_stub3 (const core::Size atom3)
core::Size	get_stub1 ()
core::Size	get_stub2 ()
core::Size	get_stub3 ()
VD	vertex1 ()
VD	vertex2 ()
VD	vertex3 ()
void	vertex1 (VD const vertex)
void	vertex2 (VD const vertex)
void	vertex3 (VD const vertex)

Private Attributes
Real	phi_
Real	theta_
Real	distance_
Size	stub1_
Size	stub2_
Size	stub3_
VD	vertex1_
VD	vertex2_
VD	vertex3_

Constructor & Destructor Documentation

core::chemical::orbitals::ICoorOrbitalData::ICoorOrbitalData

(

)

default constructor

construct ICoorOrbitalData.

core::chemical::orbitals::ICoorOrbitalData::ICoorOrbitalData	(	Real	phi,
		Real	theata,
		Real	distance,
		Size	stub1,
		Size	stub2,
		Size	stub3,
		VD	v1,
		VD	v2,
		VD	v3
	)

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_.

core::Size core::chemical::orbitals::ICoorOrbitalData::get_stub1 ( )

inline

References stub1_.

core::Size core::chemical::orbitals::ICoorOrbitalData::get_stub2 ( )

inline

References stub2_.

core::Size core::chemical::orbitals::ICoorOrbitalData::get_stub3 ( )

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 ( const core::Size  atom1 )

inline

References stub1_.

void core::chemical::orbitals::ICoorOrbitalData::replace_stub2 ( const core::Size  atom2 )

inline

References stub2_.

void core::chemical::orbitals::ICoorOrbitalData::replace_stub3 ( const core::Size  atom3 )

inline

References stub3_.

Real core::chemical::orbitals::ICoorOrbitalData::theta

(

)

const

return the theta for a given orbital

References theta_.

VD core::chemical::orbitals::ICoorOrbitalData::vertex1 ( )

inline

References vertex1_.

void core::chemical::orbitals::ICoorOrbitalData::vertex1 ( VD const  vertex )

inline

References vertex1_.

VD core::chemical::orbitals::ICoorOrbitalData::vertex2 ( )

inline

References vertex2_.

void core::chemical::orbitals::ICoorOrbitalData::vertex2 ( VD const  vertex )

inline

References vertex2_.

VD core::chemical::orbitals::ICoorOrbitalData::vertex3 ( )

inline

References vertex3_.

void core::chemical::orbitals::ICoorOrbitalData::vertex3 ( VD const  vertex )

inline

References vertex3_.

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().

Size core::chemical::orbitals::ICoorOrbitalData::stub1_

private

Referenced by get_stub1(), and replace_stub1().

Size core::chemical::orbitals::ICoorOrbitalData::stub2_

private

Referenced by get_stub2(), and replace_stub2().

Size 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().

VD core::chemical::orbitals::ICoorOrbitalData::vertex1_

private

Referenced by vertex1().

VD core::chemical::orbitals::ICoorOrbitalData::vertex2_

private

Referenced by vertex2().

VD core::chemical::orbitals::ICoorOrbitalData::vertex3_

private

Referenced by vertex3().

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

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