votca::xtp::Energy_terms Class Reference

#include <energy_terms.h>

Public Member Functions
Energy_terms &	operator+= (const Energy_terms &right)
Energy_terms	operator+ (Energy_terms right) const
Energy_terms	operator- (Energy_terms right) const
void	addInternalPolarContrib (const eeInteractor::E_terms &induction_terms)
double	Etotal () const
double	Epolar () const
double	Estatic () const
double	Eextern () const
double	Eintern () const
double &	E_indu_indu ()
double &	E_indu_stat ()
double &	E_internal ()
double &	E_polar_ext ()
double &	E_static_ext ()
double &	E_static_static ()
const Eigen::Matrix< double, 6, 1 > &	data () const
Eigen::Matrix< double, 6, 1 > &	data ()

Private Attributes
Eigen::Matrix< double, 6, 1 >	data_ = Eigen::Matrix<double, 6, 1>::Zero()

Detailed Description

Definition at line 37 of file energy_terms.h.

Member Function Documentation

addInternalPolarContrib()

void votca::xtp::Energy_terms::addInternalPolarContrib ( const eeInteractor::E_terms & induction_terms )

inline

Definition at line 55 of file energy_terms.h.

data() [1/2]

Eigen::Matrix< double, 6, 1 > & votca::xtp::Energy_terms::data ( )

inline

Definition at line 84 of file energy_terms.h.

data() [2/2]

const Eigen::Matrix< double, 6, 1 > & votca::xtp::Energy_terms::data ( ) const

inline

Definition at line 83 of file energy_terms.h.

E_indu_indu()

double & votca::xtp::Energy_terms::E_indu_indu ( )

inline

Definition at line 74 of file energy_terms.h.

E_indu_stat()

double & votca::xtp::Energy_terms::E_indu_stat ( )

inline

Definition at line 75 of file energy_terms.h.

E_internal()

double & votca::xtp::Energy_terms::E_internal ( )

inline

Definition at line 76 of file energy_terms.h.

E_polar_ext()

double & votca::xtp::Energy_terms::E_polar_ext ( )

inline

Definition at line 77 of file energy_terms.h.

E_static_ext()

double & votca::xtp::Energy_terms::E_static_ext ( )

inline

Definition at line 80 of file energy_terms.h.

E_static_static()

double & votca::xtp::Energy_terms::E_static_static ( )

inline

Definition at line 81 of file energy_terms.h.

Eextern()

double votca::xtp::Energy_terms::Eextern ( ) const

inline

Definition at line 67 of file energy_terms.h.

Eintern()

double votca::xtp::Energy_terms::Eintern ( ) const

inline

Definition at line 70 of file energy_terms.h.

Epolar()

double votca::xtp::Energy_terms::Epolar ( ) const

inline

Definition at line 60 of file energy_terms.h.

Estatic()

double votca::xtp::Energy_terms::Estatic ( ) const

inline

Definition at line 64 of file energy_terms.h.

Etotal()

double votca::xtp::Energy_terms::Etotal ( ) const

inline

Definition at line 59 of file energy_terms.h.

operator+()

Energy_terms votca::xtp::Energy_terms::operator+ ( Energy_terms right ) const

inline

Definition at line 44 of file energy_terms.h.

operator+=()

Energy_terms & votca::xtp::Energy_terms::operator+= ( const Energy_terms & right )

inline

Definition at line 39 of file energy_terms.h.

operator-()

Energy_terms votca::xtp::Energy_terms::operator- ( Energy_terms right ) const

inline

Definition at line 49 of file energy_terms.h.

Member Data Documentation

data_

Eigen::Matrix<double, 6, 1> votca::xtp::Energy_terms::data_ = Eigen::Matrix<double, 6, 1>::Zero()

private

Definition at line 87 of file energy_terms.h.

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

• xtp/include/votca/xtp/energy_terms.h