votca 2024-dev
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Classes | Public Member Functions | Private Member Functions | Private Attributes | List of all members
votca::xtp::eeInteractor Class Reference

Mediates interaction between polar and static sites. More...

#include <eeinteractor.h>

Classes

class  E_terms
 

Public Member Functions

 eeInteractor ()=default
 
 eeInteractor (double expdamping)
 
Eigen::Matrix3d FillTholeInteraction (const PolarSite &site1, const PolarSite &site2) const
 
Eigen::VectorXd Cholesky_IntraSegment (const PolarSegment &seg) const
 
template<class T , enum Estatic>
double ApplyStaticField (const T &segment1, PolarSegment &segment2) const
 
template<enum Estatic>
double ApplyInducedField (const PolarSegment &segment1, PolarSegment &segment2) const
 
template<class S1 , class S2 >
double CalcStaticEnergy (const S1 &segment1, const S2 &segment2) const
 
template<class S1 , class S2 >
E_terms CalcPolarEnergy (const S1 &segment1, const S2 &segment2) const
 
template<class S >
double CalcStaticEnergy_IntraSegment (const S &seg) const
 
double CalcPolarEnergy_IntraSegment (const PolarSegment &seg) const
 
double CalcStaticEnergy_site (const StaticSite &site1, const StaticSite &site2) const
 

Private Member Functions

template<int N>
Eigen::Matrix< double, N, 1 > VSiteA (const StaticSite &site1, const StaticSite &site2) const
 
template<enum Estatic>
double ApplyInducedField_site (const PolarSite &site1, PolarSite &site2) const
 
template<enum Estatic>
double ApplyStaticField_site (const StaticSite &site1, PolarSite &site2) const
 
double CalcPolar_stat_Energy_site (const PolarSite &site1, const StaticSite &site2) const
 
E_terms CalcPolarEnergy_site (const PolarSite &site1, const StaticSite &site2) const
 
E_terms CalcPolarEnergy_site (const PolarSite &site1, const PolarSite &site2) const
 

Private Attributes

double expdamping_ = 0.39
 

Detailed Description

Mediates interaction between polar and static sites.

Definition at line 39 of file eeinteractor.h.

Constructor & Destructor Documentation

◆ eeInteractor() [1/2]

votca::xtp::eeInteractor::eeInteractor ( )
explicitdefault

◆ eeInteractor() [2/2]

votca::xtp::eeInteractor::eeInteractor ( double  expdamping)
inlineexplicit

Definition at line 42 of file eeinteractor.h.

Member Function Documentation

◆ ApplyInducedField()

template<enum Estatic CE>
double votca::xtp::eeInteractor::ApplyInducedField ( const PolarSegment &  segment1,
PolarSegment &  segment2 
) const

Definition at line 280 of file eeinteractor.cc.

◆ ApplyInducedField_site()

template<enum Estatic CE>
double votca::xtp::eeInteractor::ApplyInducedField_site ( const PolarSite &  site1,
PolarSite &  site2 
) const
private

Definition at line 206 of file eeinteractor.cc.

◆ ApplyStaticField()

template<class T , enum Estatic CE>
double votca::xtp::eeInteractor::ApplyStaticField ( const T &  segment1,
PolarSegment &  segment2 
) const

Definition at line 259 of file eeinteractor.cc.

◆ ApplyStaticField_site()

template<enum Estatic CE>
double votca::xtp::eeInteractor::ApplyStaticField_site ( const StaticSite &  site1,
PolarSite &  site2 
) const
private

Definition at line 183 of file eeinteractor.cc.

◆ CalcPolar_stat_Energy_site()

double votca::xtp::eeInteractor::CalcPolar_stat_Energy_site ( const PolarSite &  site1,
const StaticSite &  site2 
) const
private

Definition at line 233 of file eeinteractor.cc.

◆ CalcPolarEnergy()

template<class S1 , class S2 >
template eeInteractor::E_terms votca::xtp::eeInteractor::CalcPolarEnergy ( const S1 &  segment1,
const S2 &  segment2 
) const

Definition at line 332 of file eeinteractor.cc.

◆ CalcPolarEnergy_IntraSegment()

double votca::xtp::eeInteractor::CalcPolarEnergy_IntraSegment ( const PolarSegment &  seg) const

Definition at line 348 of file eeinteractor.cc.

◆ CalcPolarEnergy_site() [1/2]

eeInteractor::E_terms votca::xtp::eeInteractor::CalcPolarEnergy_site ( const PolarSite &  site1,
const PolarSite &  site2 
) const
private

Definition at line 246 of file eeinteractor.cc.

◆ CalcPolarEnergy_site() [2/2]

eeInteractor::E_terms votca::xtp::eeInteractor::CalcPolarEnergy_site ( const PolarSite &  site1,
const StaticSite &  site2 
) const
private

Definition at line 239 of file eeinteractor.cc.

◆ CalcStaticEnergy()

template<class S1 , class S2 >
template double votca::xtp::eeInteractor::CalcStaticEnergy ( const S1 &  segment1,
const S2 &  segment2 
) const

Definition at line 297 of file eeinteractor.cc.

◆ CalcStaticEnergy_IntraSegment()

template<class S >
template double votca::xtp::eeInteractor::CalcStaticEnergy_IntraSegment ( const S &  seg) const

Definition at line 317 of file eeinteractor.cc.

◆ CalcStaticEnergy_site()

double votca::xtp::eeInteractor::CalcStaticEnergy_site ( const StaticSite &  site1,
const StaticSite &  site2 
) const

Definition at line 220 of file eeinteractor.cc.

◆ Cholesky_IntraSegment()

Eigen::VectorXd votca::xtp::eeInteractor::Cholesky_IntraSegment ( const PolarSegment &  seg) const

Definition at line 360 of file eeinteractor.cc.

◆ FillTholeInteraction()

Eigen::Matrix3d votca::xtp::eeInteractor::FillTholeInteraction ( const PolarSite &  site1,
const PolarSite &  site2 
) const

Definition at line 156 of file eeinteractor.cc.

◆ VSiteA()

template<int N>
Eigen::Matrix< double, N, 1 > votca::xtp::eeInteractor::VSiteA ( const StaticSite &  site1,
const StaticSite &  site2 
) const
private

Definition at line 27 of file eeinteractor.cc.

Member Data Documentation

◆ expdamping_

double votca::xtp::eeInteractor::expdamping_ = 0.39
private

Definition at line 112 of file eeinteractor.h.

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