votca::xtp::EwaldShapeCorrection Class Reference

#include <ewaldshapecorrection.h>

Collaboration diagram for votca::xtp::EwaldShapeCorrection:

Classes
struct	Moments

Public Member Functions
	EwaldShapeCorrection (double volume, const EwaldRegistry &registry, EwaldShape shape)
template<enum Estatic CE>
void	AddFieldAt (PolarSite &target, EwaldChargeState source_state) const
double	CalcStaticEnergyBetween (const std::vector< std::pair< const PolarSite *, Eigen::Vector3d > > &foreground, const std::vector< const PolarSite * > &background_exclusions, EwaldChargeState source_state) const
double	CalcInducedSourceEnergyBetween (const std::vector< std::pair< const PolarSite *, Eigen::Vector3d > > &foreground, const std::vector< const PolarSite * > &background_exclusions, EwaldChargeState source_state) const

Private Member Functions
Eigen::Vector3d	TotalDipoleMoment (EwaldChargeState source_state) const
Moments	BackgroundMoments (EwaldChargeState source_state, const std::vector< const PolarSite * > &exclusions) const
Moments	BackgroundInducedMoments (EwaldChargeState source_state, const std::vector< const PolarSite * > &exclusions) const

Static Private Member Functions
static void	Accumulate (Moments &m, const PolarSite &site, const Eigen::Vector3d &pos)

Private Attributes
double	volume_
const EwaldRegistry &	registry_
EwaldShape	shape_

Detailed Description

Definition at line 70 of file ewaldshapecorrection.h.

Constructor & Destructor Documentation

EwaldShapeCorrection()

votca::xtp::EwaldShapeCorrection::EwaldShapeCorrection	(	double	volume,
		const EwaldRegistry &	registry,
		EwaldShape	shape )

Definition at line 33 of file ewaldshapecorrection.cc.

Member Function Documentation

Accumulate()

void votca::xtp::EwaldShapeCorrection::Accumulate ( Moments & m, const PolarSite & site, const Eigen::Vector3d & pos )

staticprivate

Definition at line 55 of file ewaldshapecorrection.cc.

AddFieldAt()

template<enum Estatic CE>

void votca::xtp::EwaldShapeCorrection::AddFieldAt	(	PolarSite &	target,
		EwaldChargeState	source_state ) const

Definition at line 177 of file ewaldshapecorrection.cc.

BackgroundInducedMoments()

EwaldShapeCorrection::Moments votca::xtp::EwaldShapeCorrection::BackgroundInducedMoments ( EwaldChargeState source_state, const std::vector< const PolarSite * > & exclusions ) const

private

Definition at line 124 of file ewaldshapecorrection.cc.

BackgroundMoments()

EwaldShapeCorrection::Moments votca::xtp::EwaldShapeCorrection::BackgroundMoments ( EwaldChargeState source_state, const std::vector< const PolarSite * > & exclusions ) const

private

Definition at line 69 of file ewaldshapecorrection.cc.

CalcInducedSourceEnergyBetween()

double votca::xtp::EwaldShapeCorrection::CalcInducedSourceEnergyBetween	(	const std::vector< std::pair< const PolarSite *, Eigen::Vector3d > > &	foreground,
		const std::vector< const PolarSite * > &	background_exclusions,
		EwaldChargeState	source_state ) const

Definition at line 153 of file ewaldshapecorrection.cc.

CalcStaticEnergyBetween()

double votca::xtp::EwaldShapeCorrection::CalcStaticEnergyBetween	(	const std::vector< std::pair< const PolarSite *, Eigen::Vector3d > > &	foreground,
		const std::vector< const PolarSite * > &	background_exclusions,
		EwaldChargeState	source_state ) const

Definition at line 97 of file ewaldshapecorrection.cc.

TotalDipoleMoment()

Eigen::Vector3d votca::xtp::EwaldShapeCorrection::TotalDipoleMoment ( EwaldChargeState source_state ) const

private

Definition at line 38 of file ewaldshapecorrection.cc.

Member Data Documentation

registry_

const EwaldRegistry& votca::xtp::EwaldShapeCorrection::registry_

private

Definition at line 190 of file ewaldshapecorrection.h.

shape_

EwaldShape votca::xtp::EwaldShapeCorrection::shape_

private

Definition at line 191 of file ewaldshapecorrection.h.

volume_

double votca::xtp::EwaldShapeCorrection::volume_

private

Definition at line 189 of file ewaldshapecorrection.h.

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

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