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.

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

• xtp/include/votca/xtp/eeinteractor.h
• xtp/src/libxtp/eeinteractor.cc