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core::scoring::MultipoleElecResidueInfo Class Reference

#include <MultipoleElecPotential.hh>

Inheritance diagram for core::scoring::MultipoleElecResidueInfo:
Inheritance graph
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Public Types

typedef conformation::Residue Residue
 
typedef numeric::xyzMatrix< RealMatrix
 
typedef numeric::xyzVector< RealVector
 

Public Member Functions

 ~MultipoleElecResidueInfo () override
 
MultipoleElecResidueInfoOP copy_clone () const
 
basic::datacache::CacheableDataOP clone () const override
 
 MultipoleElecResidueInfo ()
 
 MultipoleElecResidueInfo (Residue const &rsd)
 
utility::vector1< Size > const & type () const
 
Size type (Size const atm) const
 
void set_type (Size const atm, Size in_val)
 
utility::vector1< id::AtomID >
const & 
coord_frame_ref () const
 
id::AtomID coord_frame_ref (Size const atm) const
 
void set_coord_frame_ref (Size const atm, id::AtomID in_val)
 
Real monopole (Size const atm) const
 
Real rKirkwood (Size const atm) const
 
Realnonconst_rKirkwood (Size const atm)
 
Vector const & dipole (Size const atm) const
 
Vector const & induced_dipole (Size const atm) const
 
Vector const & stored_induced_dipole (Size const atm) const
 
Vector const & induced_rf_dipole (Size const atm) const
 
Vector const & stored_induced_rf_dipole (Size const atm) const
 
Matrix const & quadrupole (Size const atm) const
 
Realnonconst_monopole (Size const atm)
 
Vectornonconst_stored_induced_dipole (Size const atm)
 
Vectornonconst_induced_dipole (Size const atm)
 
Vectornonconst_stored_induced_rf_dipole (Size const atm)
 
Vectornonconst_induced_rf_dipole (Size const atm)
 
VectorEfield_fixed (Size const atm)
 
utility::vector1< Vector > & Efield_fixed ()
 
VectorEfield_induced (Size const atm)
 
utility::vector1< Vector > & Efield_induced ()
 
VectorEfield_rf_fixed (Size const atm)
 
utility::vector1< Vector > & Efield_rf_fixed ()
 
VectorEfield_rf_induced (Size const atm)
 
utility::vector1< Vector > & Efield_rf_induced ()
 
Vectornonconst_dipole (Size const atm)
 
Matrixnonconst_quadrupole (Size const atm)
 
utility::vector1< id::AtomID > & my_group (Size const atm)
 
utility::vector1< id::AtomID >
const & 
const_my_group (Size const atm) const
 
utility::vector1< id::AtomID > & my_local_coord_frame (Size const atm)
 
Matrixlocal_coord_matrix (Size const atm)
 
MultipoleParameterOP const & mp_param (Size atm1) const
 
MultipoleParameterOPnonconst_mp_param (Size atm1)
 
std::string const & rosetta_res_type () const
 
std::string & nonconst_rosetta_res_type ()
 
void initialize (Residue const &rsd)
 

Private Attributes

utility::vector1< Sizetype_
 
utility::vector1< id::AtomIDcoord_frame_ref_
 
utility::vector1< Realmonopole_
 
utility::vector1< RealrKirkwood_
 
utility::vector1< Vectordipole_
 
utility::vector1< Vectorinduced_dipole_
 
utility::vector1< Vectorstored_induced_dipole_
 
utility::vector1< Vectorinduced_rf_dipole_
 
utility::vector1< Vectorstored_induced_rf_dipole_
 
utility::vector1< VectorEfield_fixed_
 
utility::vector1< VectorEfield_induced_
 
utility::vector1< VectorEfield_rf_fixed_
 
utility::vector1< VectorEfield_rf_induced_
 
utility::vector1< Matrixquadrupole_
 
utility::vector1< Matrixlocal_coord_matrix_
 
utility::vector1
< utility::vector1< id::AtomID > > 
my_group_
 
utility::vector1
< utility::vector1< id::AtomID > > 
my_local_coord_frame_
 
utility::vector1
< MultipoleParameterOP
mp_param_
 
std::string rosetta_res_type_
 

Member Typedef Documentation

Constructor & Destructor Documentation

core::scoring::MultipoleElecResidueInfo::~MultipoleElecResidueInfo ( )
overridedefault
core::scoring::MultipoleElecResidueInfo::MultipoleElecResidueInfo ( )
inline
core::scoring::MultipoleElecResidueInfo::MultipoleElecResidueInfo ( Residue const &  rsd)
inline

References initialize().

Member Function Documentation

basic::datacache::CacheableDataOP core::scoring::MultipoleElecResidueInfo::clone ( ) const
inlineoverride
utility::vector1< id::AtomID > const& core::scoring::MultipoleElecResidueInfo::const_my_group ( Size const  atm) const
inline
utility::vector1< id::AtomID > const& core::scoring::MultipoleElecResidueInfo::coord_frame_ref ( ) const
inline
id::AtomID core::scoring::MultipoleElecResidueInfo::coord_frame_ref ( Size const  atm) const
inline

References coord_frame_ref_.

MultipoleElecResidueInfoOP core::scoring::MultipoleElecResidueInfo::copy_clone ( ) const
inline
Vector const& core::scoring::MultipoleElecResidueInfo::dipole ( Size const  atm) const
inline
Vector& core::scoring::MultipoleElecResidueInfo::Efield_fixed ( Size const  atm)
inline
utility::vector1< Vector >& core::scoring::MultipoleElecResidueInfo::Efield_fixed ( )
inline

References Efield_fixed_.

Vector& core::scoring::MultipoleElecResidueInfo::Efield_induced ( Size const  atm)
inline
utility::vector1< Vector >& core::scoring::MultipoleElecResidueInfo::Efield_induced ( )
inline

References Efield_induced_.

Vector& core::scoring::MultipoleElecResidueInfo::Efield_rf_fixed ( Size const  atm)
inline
utility::vector1< Vector >& core::scoring::MultipoleElecResidueInfo::Efield_rf_fixed ( )
inline

References Efield_rf_fixed_.

Vector& core::scoring::MultipoleElecResidueInfo::Efield_rf_induced ( Size const  atm)
inline

References Efield_rf_induced_.

utility::vector1< Vector >& core::scoring::MultipoleElecResidueInfo::Efield_rf_induced ( )
inline

References Efield_rf_induced_.

Vector const& core::scoring::MultipoleElecResidueInfo::induced_dipole ( Size const  atm) const
inline
Vector const& core::scoring::MultipoleElecResidueInfo::induced_rf_dipole ( Size const  atm) const
inline

References induced_rf_dipole_.

void core::scoring::MultipoleElecResidueInfo::initialize ( conformation::Residue const &  rsd)
Matrix& core::scoring::MultipoleElecResidueInfo::local_coord_matrix ( Size const  atm)
inline
Real core::scoring::MultipoleElecResidueInfo::monopole ( Size const  atm) const
inline
MultipoleParameterOP const& core::scoring::MultipoleElecResidueInfo::mp_param ( Size  atm1) const
inline
utility::vector1< id::AtomID >& core::scoring::MultipoleElecResidueInfo::my_group ( Size const  atm)
inline

References my_group_.

utility::vector1< id::AtomID >& core::scoring::MultipoleElecResidueInfo::my_local_coord_frame ( Size const  atm)
inline
Vector& core::scoring::MultipoleElecResidueInfo::nonconst_dipole ( Size const  atm)
inline
Vector& core::scoring::MultipoleElecResidueInfo::nonconst_induced_dipole ( Size const  atm)
inline
Vector& core::scoring::MultipoleElecResidueInfo::nonconst_induced_rf_dipole ( Size const  atm)
inline
Real& core::scoring::MultipoleElecResidueInfo::nonconst_monopole ( Size const  atm)
inline
MultipoleParameterOP& core::scoring::MultipoleElecResidueInfo::nonconst_mp_param ( Size  atm1)
inline
Matrix& core::scoring::MultipoleElecResidueInfo::nonconst_quadrupole ( Size const  atm)
inline
Real& core::scoring::MultipoleElecResidueInfo::nonconst_rKirkwood ( Size const  atm)
inline
std::string& core::scoring::MultipoleElecResidueInfo::nonconst_rosetta_res_type ( )
inline

References rosetta_res_type_.

Vector& core::scoring::MultipoleElecResidueInfo::nonconst_stored_induced_dipole ( Size const  atm)
inline
Vector& core::scoring::MultipoleElecResidueInfo::nonconst_stored_induced_rf_dipole ( Size const  atm)
inline
Matrix const& core::scoring::MultipoleElecResidueInfo::quadrupole ( Size const  atm) const
inline
Real core::scoring::MultipoleElecResidueInfo::rKirkwood ( Size const  atm) const
inline
std::string const& core::scoring::MultipoleElecResidueInfo::rosetta_res_type ( ) const
inline

References rosetta_res_type_.

void core::scoring::MultipoleElecResidueInfo::set_coord_frame_ref ( Size const  atm,
id::AtomID  in_val 
)
inline
void core::scoring::MultipoleElecResidueInfo::set_type ( Size const  atm,
Size  in_val 
)
inline
Vector const& core::scoring::MultipoleElecResidueInfo::stored_induced_dipole ( Size const  atm) const
inline
Vector const& core::scoring::MultipoleElecResidueInfo::stored_induced_rf_dipole ( Size const  atm) const
inline
utility::vector1< Size > const& core::scoring::MultipoleElecResidueInfo::type ( ) const
inline
Size core::scoring::MultipoleElecResidueInfo::type ( Size const  atm) const
inline

References type_.

Member Data Documentation

utility::vector1< id::AtomID > core::scoring::MultipoleElecResidueInfo::coord_frame_ref_
private
utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::dipole_
private

Referenced by dipole(), initialize(), and nonconst_dipole().

utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::Efield_fixed_
private

Referenced by Efield_fixed(), and initialize().

utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::Efield_induced_
private

Referenced by Efield_induced(), and initialize().

utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::Efield_rf_fixed_
private

Referenced by Efield_rf_fixed(), and initialize().

utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::Efield_rf_induced_
private

Referenced by Efield_rf_induced(), and initialize().

utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::induced_dipole_
private
utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::induced_rf_dipole_
private
utility::vector1< Matrix > core::scoring::MultipoleElecResidueInfo::local_coord_matrix_
private

Referenced by initialize(), and local_coord_matrix().

utility::vector1< Real > core::scoring::MultipoleElecResidueInfo::monopole_
private
utility::vector1< MultipoleParameterOP > core::scoring::MultipoleElecResidueInfo::mp_param_
private
utility::vector1< utility::vector1< id::AtomID > > core::scoring::MultipoleElecResidueInfo::my_group_
private
utility::vector1< utility::vector1< id::AtomID > > core::scoring::MultipoleElecResidueInfo::my_local_coord_frame_
private

Referenced by initialize(), and my_local_coord_frame().

utility::vector1< Matrix > core::scoring::MultipoleElecResidueInfo::quadrupole_
private
utility::vector1< Real > core::scoring::MultipoleElecResidueInfo::rKirkwood_
private
std::string core::scoring::MultipoleElecResidueInfo::rosetta_res_type_
private
utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::stored_induced_dipole_
private
utility::vector1< Vector > core::scoring::MultipoleElecResidueInfo::stored_induced_rf_dipole_
private
utility::vector1< Size > core::scoring::MultipoleElecResidueInfo::type_
private

Referenced by initialize(), set_type(), and type().


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