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

#include <ICoorOrbitalData.hh>

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

Public Member Functions

 ICoorOrbitalData ()
 default constructor
 ICoorOrbitalData (Real phi, Real theta, Real distance, std::string stub1, std::string stub2, std::string stub3)
 construct ICoorAtomID by atom name and its ResidueType
 ICoorOrbitalData (Real phi, Real theata, Real distance, Size stub1, Size stub2, Size stub3)
Real phi () const
 return the phi for a given orbital
Real theta () const
 return the theta for a given orbital
Real distance () const
 return the distance for a given orbital
std::string stub1 () const
 return the stub1 for a given orbital
std::string stub2 () const
 return the stub2 for a given orbital
std::string stub3 () const
 return the stub3 for a given orbital
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.
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 ()

Constructor & Destructor Documentation

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

default constructor

construct ICoorOrbitalData.

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

construct ICoorAtomID by atom name and its ResidueType

construct ICoorOrbitalData.

core::chemical::orbitals::ICoorOrbitalData::ICoorOrbitalData ( Real  phi,
Real  theata,
Real  distance,
Size  stub1,
Size  stub2,
Size  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 core::kinematics::Stub::spherical().

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

return the distance for a given orbital

core::Size core::chemical::orbitals::ICoorOrbitalData::get_stub1 ( ) [inline]
core::Size core::chemical::orbitals::ICoorOrbitalData::get_stub2 ( ) [inline]
core::Size core::chemical::orbitals::ICoorOrbitalData::get_stub3 ( ) [inline]
Real core::chemical::orbitals::ICoorOrbitalData::phi ( ) const

return the phi for a given orbital

void core::chemical::orbitals::ICoorOrbitalData::replace_stub1 ( const core::Size  atom1) [inline]
void core::chemical::orbitals::ICoorOrbitalData::replace_stub2 ( const core::Size  atom2) [inline]
void core::chemical::orbitals::ICoorOrbitalData::replace_stub3 ( const core::Size  atom3) [inline]
std::string core::chemical::orbitals::ICoorOrbitalData::stub1 ( ) const

return the stub1 for a given orbital

std::string core::chemical::orbitals::ICoorOrbitalData::stub2 ( ) const

return the stub2 for a given orbital

std::string core::chemical::orbitals::ICoorOrbitalData::stub3 ( ) const

return the stub3 for a given orbital

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

return the theta for a given orbital


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