#include <ewaldshapecorrection.h>

Collaboration diagram for votca::xtp::EwaldShapeCorrection:

[legend]

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
Eigen::VectorXd	PotentialAtMany (const std::vector< Eigen::Vector3d > &points, EwaldChargeState source_state) const

Private Member Functions
Eigen::Vector3d	TotalDipoleMoment (EwaldChargeState source_state) const
double	StaticShapeEnergy (const Moments &fg, const Moments &bg) const
double	InducedShapeEnergy (const Moments &fg, const Moments &bg) 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 206 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 161 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 190 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.

◆ InducedShapeEnergy()

double votca::xtp::EwaldShapeCorrection::InducedShapeEnergy	(	const Moments &	fg,
		const Moments &	bg ) const

private

Definition at line 128 of file ewaldshapecorrection.cc.

◆ PotentialAtMany()

Eigen::VectorXd votca::xtp::EwaldShapeCorrection::PotentialAtMany	(	const std::vector< Eigen::Vector3d > &	points,
		EwaldChargeState	source_state ) const

Shape-term potential at each point: what CalcStaticEnergyBetween plus CalcInducedSourceEnergyBetween return for a unit point charge there (no exclusions), with the background moments computed once for all points.

Definition at line 139 of file ewaldshapecorrection.cc.

◆ StaticShapeEnergy()

double votca::xtp::EwaldShapeCorrection::StaticShapeEnergy	(	const Moments &	fg,
		const Moments &	bg ) const

private

Definition at line 116 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 201 of file ewaldshapecorrection.h.

◆ shape_

EwaldShape votca::xtp::EwaldShapeCorrection::shape_

private

Definition at line 202 of file ewaldshapecorrection.h.

◆ volume_

double votca::xtp::EwaldShapeCorrection::volume_

private

Definition at line 200 of file ewaldshapecorrection.h.

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

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

Classes

Public Member Functions

Private Member Functions

Static Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ EwaldShapeCorrection()

Member Function Documentation

◆ Accumulate()

◆ AddFieldAt()

◆ BackgroundInducedMoments()

◆ BackgroundMoments()

◆ CalcInducedSourceEnergyBetween()

◆ CalcStaticEnergyBetween()

◆ InducedShapeEnergy()

◆ PotentialAtMany()

◆ StaticShapeEnergy()

◆ TotalDipoleMoment()

Member Data Documentation

◆ registry_

◆ shape_

◆ volume_