Rosetta Core  2014.35
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, 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 () const
 
core::Size get_stub2 () const
 
core::Size get_stub3 () const
 
VD vertex1 () const
 
VD vertex2 () const
 
VD vertex3 () const
 
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 ( ) const
inline

References stub1_.

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

References stub2_.

core::Size 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 ( 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 ( ) const
inline

References vertex1_.

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

References vertex1_.

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

References vertex2_.

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

References vertex2_.

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


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