Rosetta  2020.37
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Types | Public Member Functions | Private Attributes | List of all members
core::scoring::MultipoleParameter Class Reference

#include <MultipoleElecPotential.hh>

Inheritance diagram for core::scoring::MultipoleParameter:
Inheritance graph
[legend]

Public Types

typedef
utility::pointer::shared_ptr
< MultipoleParameter
MultipoleParameterOP
 
typedef numeric::xyzVector< RealVector
 
typedef numeric::xyzMatrix< RealMatrix
 

Public Member Functions

 ~MultipoleParameter () override=default
 
 MultipoleParameter (MultipoleAxisType coord_type_in, utility::vector1< Size > &atom_type_in, Real chirality_sign_in, Real monopole_in, Vector &dipole_in, Matrix &quadrupole_in)
 
MultipoleParameterOP clone () const
 
MultipoleAxisTypecoord_type ()
 
utility::vector1< Size > & atom_type ()
 
Realchirality_sign ()
 
Realmonopole ()
 
Vectordipole ()
 
Matrixquadrupole ()
 
Realpolarity ()
 
Realthole ()
 
Realpdamp ()
 
utility::vector1< Size > & my_group_members ()
 

Private Attributes

MultipoleAxisType coord_type_
 
utility::vector1< Sizeatom_type_
 
Real chirality_sign_
 
Real monopole_
 
Vector dipole_
 
Matrix quadrupole_
 
Real polarity_
 
Real thole_
 
Real pdamp_
 
utility::vector1< Sizegroup_members_
 

Member Typedef Documentation

typedef numeric::xyzMatrix< Real > core::scoring::MultipoleParameter::Matrix
typedef numeric::xyzVector< Real > core::scoring::MultipoleParameter::Vector

Constructor & Destructor Documentation

core::scoring::MultipoleParameter::~MultipoleParameter ( )
overridedefault
core::scoring::MultipoleParameter::MultipoleParameter ( MultipoleAxisType  coord_type_in,
utility::vector1< Size > &  atom_type_in,
Real  chirality_sign_in,
Real  monopole_in,
Vector dipole_in,
Matrix quadrupole_in 
)
inline

Member Function Documentation

utility::vector1< Size >& core::scoring::MultipoleParameter::atom_type ( )
inline

References atom_type_.

Real& core::scoring::MultipoleParameter::chirality_sign ( )
inline

References chirality_sign_.

MultipoleParameterOP core::scoring::MultipoleParameter::clone ( ) const
inline
MultipoleAxisType& core::scoring::MultipoleParameter::coord_type ( )
inline

References coord_type_.

Vector& core::scoring::MultipoleParameter::dipole ( )
inline

References dipole_.

Real& core::scoring::MultipoleParameter::monopole ( )
inline

References monopole_.

utility::vector1< Size >& core::scoring::MultipoleParameter::my_group_members ( )
inline

References group_members_.

Real& core::scoring::MultipoleParameter::pdamp ( )
inline

References pdamp_.

Real& core::scoring::MultipoleParameter::polarity ( )
inline

References polarity_.

Matrix& core::scoring::MultipoleParameter::quadrupole ( )
inline

References quadrupole_.

Real& core::scoring::MultipoleParameter::thole ( )
inline

References thole_.

Member Data Documentation

utility::vector1< Size > core::scoring::MultipoleParameter::atom_type_
private

Referenced by atom_type().

Real core::scoring::MultipoleParameter::chirality_sign_
private

Referenced by chirality_sign().

MultipoleAxisType core::scoring::MultipoleParameter::coord_type_
private

Referenced by coord_type().

Vector core::scoring::MultipoleParameter::dipole_
private

Referenced by dipole().

utility::vector1< Size > core::scoring::MultipoleParameter::group_members_
private

Referenced by my_group_members().

Real core::scoring::MultipoleParameter::monopole_
private

Referenced by monopole().

Real core::scoring::MultipoleParameter::pdamp_
private

Referenced by pdamp().

Real core::scoring::MultipoleParameter::polarity_
private

Referenced by polarity().

Matrix core::scoring::MultipoleParameter::quadrupole_
private

Referenced by quadrupole().

Real core::scoring::MultipoleParameter::thole_
private

Referenced by thole().


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