core::scoring::MultipoleParameter Class Reference

#include <MultipoleElecPotential.hh>

Inheritance diagram for core::scoring::MultipoleParameter:

Public Types
typedef utility::pointer::shared_ptr < MultipoleParameter >	MultipoleParameterOP
typedef numeric::xyzVector< Real >	Vector
typedef numeric::xyzMatrix< Real >	Matrix

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
MultipoleAxisType &	coord_type ()
utility::vector1< Size > &	atom_type ()
Real &	chirality_sign ()
Real &	monopole ()
Vector &	dipole ()
Matrix &	quadrupole ()
Real &	polarity ()
Real &	thole ()
Real &	pdamp ()
utility::vector1< Size > &	my_group_members ()

Private Attributes
MultipoleAxisType	coord_type_
utility::vector1< Size >	atom_type_
Real	chirality_sign_
Real	monopole_
Vector	dipole_
Matrix	quadrupole_
Real	polarity_
Real	thole_
Real	pdamp_
utility::vector1< Size >	group_members_

Member Typedef Documentation

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

typedef utility::pointer::shared_ptr< MultipoleParameter > core::scoring::MultipoleParameter::MultipoleParameterOP

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().

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

• src/core/scoring/MultipoleElecPotential.hh