OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::Electrostatic Class Reference

#include <Electrostatic.hpp>

Inheritance diagram for OpenMD::Electrostatic:
OpenMD::ElectrostaticInteraction OpenMD::NonBondedInteraction

Public Member Functions

 Electrostatic ()
 
void setForceField (ForceField *ff)
 
void setSimulatedAtomTypes (set< AtomType *> &simtypes)
 
void setSimInfo (SimInfo *info)
 
void addType (AtomType *atomType)
 
virtual void calcForce (InteractionData &idat)
 
virtual void calcSelfCorrection (SelfData &sdat)
 
virtual string getName ()
 
virtual RealType getSuggestedCutoffRadius (pair< AtomType *, AtomType *> atypes)
 
void setCutoffRadius (RealType rCut)
 
void setElectrostaticSummationMethod (ElectrostaticSummationMethod esm)
 
void setElectrostaticScreeningMethod (ElectrostaticScreeningMethod sm)
 
void setDampingAlpha (RealType alpha)
 
void setReactionFieldDielectric (RealType dielectric)
 
void calcSurfaceTerm (RealType &pot)
 
void ReciprocalSpaceSum (RealType &pot)
 
RealType getFieldFunction (RealType r)
 
void getSitePotentials (Atom *a1, Atom *a2, bool excluded, RealType &spot1, RealType &spot2)
 
- Public Member Functions inherited from OpenMD::ElectrostaticInteraction
 ElectrostaticInteraction ()
 
virtual ~ElectrostaticInteraction ()
 
virtual InteractionFamily getFamily ()
 
virtual int getHash ()
 
- Public Member Functions inherited from OpenMD::NonBondedInteraction
 NonBondedInteraction ()
 
virtual ~NonBondedInteraction ()
 

Private Member Functions

void initialize ()
 

Private Attributes

string name_
 
bool initialized_
 
bool haveCutoffRadius_
 
bool haveDampingAlpha_
 
bool haveDielectric_
 
bool haveElectroSplines_
 
int nElectro_
 
int nFlucq_
 
set< int > Etypes
 
vector< int > Etids
 
set< int > FQtypes
 
vector< int > FQtids
 
vector< ElectrostaticAtomDataElectrostaticMap
 
vector< vector< CubicSpline * > > Jij
 
SimInfoinfo_
 
ForceFieldforceField_
 
FluctuatingChargeForcesflucQ_
 
set< AtomType * > simTypes_
 
RealType cutoffRadius_
 
RealType pre11_
 
RealType pre12_
 
RealType pre22_
 
RealType pre14_
 
RealType pre24_
 
RealType pre44_
 
RealType v01
 
RealType v11
 
RealType v21
 
RealType v22
 
RealType v31
 
RealType v32
 
RealType v41
 
RealType v42
 
RealType v43
 
RealType dv01
 
RealType dv11
 
RealType dv21
 
RealType dv22
 
RealType dv31
 
RealType dv32
 
RealType dv41
 
RealType dv42
 
RealType dv43
 
RealType v01or
 
RealType v11or
 
RealType v21or
 
RealType v22or
 
RealType v31or
 
RealType v32or
 
RealType v41or
 
RealType v42or
 
RealType v43or
 
RealType chargeToC_
 
RealType angstromToM_
 
RealType debyeToCm_
 
int np_
 
ElectrostaticSummationMethod summationMethod_
 
ElectrostaticScreeningMethod screeningMethod_
 
map< string, ElectrostaticSummationMethodsummationMap_
 
map< string, ElectrostaticScreeningMethodscreeningMap_
 
RealType dampingAlpha_
 
RealType dielectric_
 
RealType preRF_
 
RealType selfMult1_
 
RealType selfMult2_
 
RealType selfMult4_
 
CubicSplinev01s
 
CubicSplinev11s
 
CubicSplinev21s
 
CubicSplinev22s
 
CubicSplinev31s
 
CubicSplinev32s
 
CubicSplinev41s
 
CubicSplinev42s
 
CubicSplinev43s
 
ElectrostaticAtomData data1
 
ElectrostaticAtomData data2
 
RealType C_a
 
RealType C_b
 
Vector3d D_a
 
Vector3d D_b
 
Mat3x3d Q_a
 
Mat3x3d Q_b
 
RealType ri
 
RealType rdDa
 
RealType rdDb
 
Vector3d rxDa
 
Vector3d rxDb
 
RealType rdQar
 
RealType rdQbr
 
RealType trQa
 
RealType trQb
 
Vector3d Qar
 
Vector3d Qbr
 
Vector3d rQa
 
Vector3d rQb
 
Vector3d rxQar
 
Vector3d rxQbr
 
RealType pref
 
RealType DadDb
 
RealType trQaQb
 
RealType DadQbr
 
RealType DbdQar
 
RealType rQaQbr
 
Vector3d DaxDb
 
Vector3d DadQb
 
Vector3d DbdQa
 
Vector3d DaxQbr
 
Vector3d DbxQar
 
Vector3d rQaQb
 
Vector3d QaQbr
 
Vector3d QaxQb
 
Vector3d rQaxQbr
 
Mat3x3d QaQb
 
RealType U
 
Vector3d F
 
Vector3d Ta
 
Vector3d Tb
 
Vector3d Ea
 
Vector3d Eb
 
RealType Pa
 
RealType Pb
 
RealType dUdCa
 
RealType dUdCb
 
RealType indirect_Pot
 
Vector3d indirect_F
 
Vector3d indirect_Ta
 
Vector3d indirect_Tb
 
RealType excluded_Pot
 
RealType rfContrib
 
RealType coulInt
 
RealType dJdr
 
CubicSplineJ
 
Vector3d rhat
 
bool a_is_Charge
 
bool a_is_Dipole
 
bool a_is_Quadrupole
 
bool a_is_Fluctuating
 
bool b_is_Charge
 
bool b_is_Dipole
 
bool b_is_Quadrupole
 
bool b_is_Fluctuating
 

Detailed Description

Definition at line 92 of file Electrostatic.hpp.

Constructor & Destructor Documentation

◆ Electrostatic()

OpenMD::Electrostatic::Electrostatic ( )

Definition at line 68 of file Electrostatic.cpp.

References flucQ_, and info_.

Member Function Documentation

◆ addType()

void OpenMD::Electrostatic::addType ( AtomType atomType)

◆ calcForce()

void OpenMD::Electrostatic::calcForce ( InteractionData idat)
virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 759 of file Electrostatic.cpp.

References a_is_Charge, a_is_Dipole, a_is_Fluctuating, a_is_Quadrupole, OpenMD::InteractionData::atid1, OpenMD::InteractionData::atid2, b_is_Charge, b_is_Dipole, b_is_Fluctuating, b_is_Quadrupole, C_a, C_b, coulInt, OpenMD::cross(), OpenMD::InteractionData::d, D_a, D_b, DadDb, DadQb, DadQbr, data1, data2, DaxDb, DaxQbr, DbdQa, DbdQar, DbxQar, OpenMD::InteractionData::dipole1, OpenMD::InteractionData::dipole2, OpenMD::InteractionData::doElectricField, OpenMD::InteractionData::doSitePotential, OpenMD::dot(), dUdCa, dUdCb, dv01, dv11, dv21, dv22, dv31, dv32, dv41, dv42, dv43, OpenMD::InteractionData::dVdFQ1, OpenMD::InteractionData::dVdFQ2, Ea, Eb, OpenMD::InteractionData::eField1, OpenMD::InteractionData::eField2, OpenMD::InteractionData::electroMult, OpenMD::ELECTROSTATIC_FAMILY, ElectrostaticMap, OpenMD::esm_REACTION_FIELD, Etids, OpenMD::InteractionData::excluded, excluded_Pot, OpenMD::InteractionData::excludedPot, F, OpenMD::InteractionData::f1, OpenMD::ElectrostaticAtomData::fixedCharge, OpenMD::InteractionData::flucQ1, OpenMD::InteractionData::flucQ2, FQtids, OpenMD::CubicSpline::getValueAndDerivativeAt(), OpenMD::CubicSpline::getValueAt(), indirect_F, indirect_Pot, indirect_Ta, indirect_Tb, initialize(), initialized_, OpenMD::ElectrostaticAtomData::is_Charge, OpenMD::ElectrostaticAtomData::is_Dipole, OpenMD::ElectrostaticAtomData::is_Fluctuating, OpenMD::ElectrostaticAtomData::is_Quadrupole, OpenMD::InteractionData::isSelected, J, Jij, OpenMD::mCross(), Pa, Pb, OpenMD::InteractionData::pot, pre11_, pre12_, pre14_, pre22_, pre24_, pre44_, pref, preRF_, Q_a, Q_b, QaQb, QaQbr, Qar, QaxQb, Qbr, OpenMD::InteractionData::quadrupole1, OpenMD::InteractionData::quadrupole2, OpenMD::InteractionData::r2, rdDa, rdDb, rdQar, rdQbr, rfContrib, rhat, ri, OpenMD::InteractionData::rij, rQa, rQaQb, rQaQbr, rQaxQbr, rQb, rxDa, rxDb, rxQar, rxQbr, OpenMD::InteractionData::selePot, OpenMD::InteractionData::skippedCharge1, OpenMD::InteractionData::skippedCharge2, OpenMD::InteractionData::sPot1, OpenMD::InteractionData::sPot2, summationMethod_, OpenMD::InteractionData::sw, OpenMD::InteractionData::t1, OpenMD::InteractionData::t2, Ta, Tb, OpenMD::SquareMatrix3< Real >::trace(), trQa, trQaQb, trQb, U, v01, v01s, v11, v11or, v11s, v21, v21s, v22, v22or, v22s, v31, v31or, v31s, v32, v32or, v32s, v41, v41s, v42, v42or, v42s, v43, v43or, v43s, OpenMD::InteractionData::vpair, and OpenMD::Vector< Real, Dim >::zero().

Referenced by OpenMD::InteractionManager::doPair().

◆ calcSelfCorrection()

◆ calcSurfaceTerm()

◆ getFieldFunction()

RealType OpenMD::Electrostatic::getFieldFunction ( RealType  r)

◆ getName()

virtual string OpenMD::Electrostatic::getName ( )
inlinevirtual

Implements OpenMD::NonBondedInteraction.

Definition at line 102 of file Electrostatic.hpp.

◆ getSitePotentials()

◆ getSuggestedCutoffRadius()

RealType OpenMD::Electrostatic::getSuggestedCutoffRadius ( pair< AtomType *, AtomType *>  atypes)
virtual

Implements OpenMD::NonBondedInteraction.

Definition at line 1351 of file Electrostatic.cpp.

◆ initialize()

◆ ReciprocalSpaceSum()

◆ setCutoffRadius()

void OpenMD::Electrostatic::setCutoffRadius ( RealType  rCut)

◆ setDampingAlpha()

void OpenMD::Electrostatic::setDampingAlpha ( RealType  alpha)

Definition at line 750 of file Electrostatic.cpp.

References dampingAlpha_, and haveDampingAlpha_.

◆ setElectrostaticScreeningMethod()

void OpenMD::Electrostatic::setElectrostaticScreeningMethod ( ElectrostaticScreeningMethod  sm)

Definition at line 747 of file Electrostatic.cpp.

References screeningMethod_.

◆ setElectrostaticSummationMethod()

void OpenMD::Electrostatic::setElectrostaticSummationMethod ( ElectrostaticSummationMethod  esm)

Definition at line 744 of file Electrostatic.cpp.

References summationMethod_.

◆ setForceField()

void OpenMD::Electrostatic::setForceField ( ForceField ff)

◆ setReactionFieldDielectric()

void OpenMD::Electrostatic::setReactionFieldDielectric ( RealType  dielectric)

Definition at line 754 of file Electrostatic.cpp.

References dielectric_, and haveDielectric_.

◆ setSimInfo()

void OpenMD::Electrostatic::setSimInfo ( SimInfo info)
inline

◆ setSimulatedAtomTypes()

void OpenMD::Electrostatic::setSimulatedAtomTypes ( set< AtomType *> &  simtypes)

Member Data Documentation

◆ a_is_Charge

bool OpenMD::Electrostatic::a_is_Charge
private

Definition at line 224 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ a_is_Dipole

bool OpenMD::Electrostatic::a_is_Dipole
private

Definition at line 225 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ a_is_Fluctuating

bool OpenMD::Electrostatic::a_is_Fluctuating
private

Definition at line 227 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ a_is_Quadrupole

bool OpenMD::Electrostatic::a_is_Quadrupole
private

Definition at line 226 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ angstromToM_

RealType OpenMD::Electrostatic::angstromToM_
private

Definition at line 153 of file Electrostatic.hpp.

Referenced by initialize().

◆ b_is_Charge

bool OpenMD::Electrostatic::b_is_Charge
private

Definition at line 229 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ b_is_Dipole

bool OpenMD::Electrostatic::b_is_Dipole
private

Definition at line 230 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ b_is_Fluctuating

bool OpenMD::Electrostatic::b_is_Fluctuating
private

Definition at line 232 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ b_is_Quadrupole

bool OpenMD::Electrostatic::b_is_Quadrupole
private

Definition at line 231 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ C_a

RealType OpenMD::Electrostatic::C_a
private

Definition at line 179 of file Electrostatic.hpp.

Referenced by calcForce(), calcSelfCorrection(), and getSitePotentials().

◆ C_b

RealType OpenMD::Electrostatic::C_b
private

Definition at line 179 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ chargeToC_

RealType OpenMD::Electrostatic::chargeToC_
private

Definition at line 152 of file Electrostatic.hpp.

Referenced by initialize().

◆ coulInt

RealType OpenMD::Electrostatic::coulInt
private

Definition at line 216 of file Electrostatic.hpp.

Referenced by calcForce().

◆ cutoffRadius_

RealType OpenMD::Electrostatic::cutoffRadius_
private

◆ D_a

Vector3d OpenMD::Electrostatic::D_a
private

Definition at line 180 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ D_b

Vector3d OpenMD::Electrostatic::D_b
private

Definition at line 180 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ DadDb

RealType OpenMD::Electrostatic::DadDb
private

Definition at line 190 of file Electrostatic.hpp.

Referenced by calcForce().

◆ DadQb

Vector3d OpenMD::Electrostatic::DadQb
private

Definition at line 192 of file Electrostatic.hpp.

Referenced by calcForce().

◆ DadQbr

RealType OpenMD::Electrostatic::DadQbr
private

Definition at line 190 of file Electrostatic.hpp.

Referenced by calcForce().

◆ dampingAlpha_

RealType OpenMD::Electrostatic::dampingAlpha_
private

Definition at line 160 of file Electrostatic.hpp.

Referenced by initialize(), ReciprocalSpaceSum(), and setDampingAlpha().

◆ data1

ElectrostaticAtomData OpenMD::Electrostatic::data1
private

Definition at line 177 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ data2

ElectrostaticAtomData OpenMD::Electrostatic::data2
private

Definition at line 178 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ DaxDb

Vector3d OpenMD::Electrostatic::DaxDb
private

Definition at line 192 of file Electrostatic.hpp.

Referenced by calcForce().

◆ DaxQbr

Vector3d OpenMD::Electrostatic::DaxQbr
private

Definition at line 192 of file Electrostatic.hpp.

Referenced by calcForce().

◆ DbdQa

Vector3d OpenMD::Electrostatic::DbdQa
private

Definition at line 192 of file Electrostatic.hpp.

Referenced by calcForce().

◆ DbdQar

RealType OpenMD::Electrostatic::DbdQar
private

Definition at line 190 of file Electrostatic.hpp.

Referenced by calcForce().

◆ DbxQar

Vector3d OpenMD::Electrostatic::DbxQar
private

Definition at line 192 of file Electrostatic.hpp.

Referenced by calcForce().

◆ debyeToCm_

RealType OpenMD::Electrostatic::debyeToCm_
private

Definition at line 154 of file Electrostatic.hpp.

Referenced by initialize().

◆ dielectric_

RealType OpenMD::Electrostatic::dielectric_
private

Definition at line 161 of file Electrostatic.hpp.

Referenced by initialize(), and setReactionFieldDielectric().

◆ dJdr

RealType OpenMD::Electrostatic::dJdr
private

Definition at line 216 of file Electrostatic.hpp.

◆ dUdCa

RealType OpenMD::Electrostatic::dUdCa
private

Definition at line 204 of file Electrostatic.hpp.

Referenced by calcForce().

◆ dUdCb

RealType OpenMD::Electrostatic::dUdCb
private

Definition at line 205 of file Electrostatic.hpp.

Referenced by calcForce().

◆ dv01

RealType OpenMD::Electrostatic::dv01
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), getFieldFunction(), and initialize().

◆ dv11

RealType OpenMD::Electrostatic::dv11
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ dv21

RealType OpenMD::Electrostatic::dv21
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ dv22

RealType OpenMD::Electrostatic::dv22
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ dv31

RealType OpenMD::Electrostatic::dv31
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ dv32

RealType OpenMD::Electrostatic::dv32
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ dv41

RealType OpenMD::Electrostatic::dv41
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ dv42

RealType OpenMD::Electrostatic::dv42
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ dv43

RealType OpenMD::Electrostatic::dv43
private

Definition at line 150 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ Ea

Vector3d OpenMD::Electrostatic::Ea
private

Definition at line 200 of file Electrostatic.hpp.

Referenced by calcForce().

◆ Eb

Vector3d OpenMD::Electrostatic::Eb
private

Definition at line 201 of file Electrostatic.hpp.

Referenced by calcForce().

◆ ElectrostaticMap

vector<ElectrostaticAtomData> OpenMD::Electrostatic::ElectrostaticMap
private

◆ Etids

vector<int> OpenMD::Electrostatic::Etids
private

◆ Etypes

set<int> OpenMD::Electrostatic::Etypes
private

The set of AtomType idents that are Electrostatic types

Definition at line 130 of file Electrostatic.hpp.

Referenced by addType(), and initialize().

◆ excluded_Pot

RealType OpenMD::Electrostatic::excluded_Pot
private

Definition at line 214 of file Electrostatic.hpp.

Referenced by calcForce().

◆ F

Vector3d OpenMD::Electrostatic::F
private

Definition at line 197 of file Electrostatic.hpp.

Referenced by calcForce().

◆ flucQ_

FluctuatingChargeForces* OpenMD::Electrostatic::flucQ_
private

◆ forceField_

ForceField* OpenMD::Electrostatic::forceField_
private

Definition at line 139 of file Electrostatic.hpp.

Referenced by initialize(), and setForceField().

◆ FQtids

vector<int> OpenMD::Electrostatic::FQtids
private

The mapping from AtomType ident -> fluctuating ident

Definition at line 133 of file Electrostatic.hpp.

Referenced by addType(), calcForce(), and initialize().

◆ FQtypes

set<int> OpenMD::Electrostatic::FQtypes
private

The set of AtomType idents that are fluctuating types

Definition at line 132 of file Electrostatic.hpp.

Referenced by addType(), and initialize().

◆ haveCutoffRadius_

bool OpenMD::Electrostatic::haveCutoffRadius_
private

Definition at line 122 of file Electrostatic.hpp.

Referenced by initialize(), and setCutoffRadius().

◆ haveDampingAlpha_

bool OpenMD::Electrostatic::haveDampingAlpha_
private

Definition at line 123 of file Electrostatic.hpp.

Referenced by initialize(), and setDampingAlpha().

◆ haveDielectric_

bool OpenMD::Electrostatic::haveDielectric_
private

Definition at line 124 of file Electrostatic.hpp.

Referenced by initialize(), and setReactionFieldDielectric().

◆ haveElectroSplines_

bool OpenMD::Electrostatic::haveElectroSplines_
private

Definition at line 125 of file Electrostatic.hpp.

Referenced by initialize().

◆ indirect_F

Vector3d OpenMD::Electrostatic::indirect_F
private

Definition at line 209 of file Electrostatic.hpp.

Referenced by calcForce().

◆ indirect_Pot

RealType OpenMD::Electrostatic::indirect_Pot
private

Definition at line 208 of file Electrostatic.hpp.

Referenced by calcForce().

◆ indirect_Ta

Vector3d OpenMD::Electrostatic::indirect_Ta
private

Definition at line 210 of file Electrostatic.hpp.

Referenced by calcForce().

◆ indirect_Tb

Vector3d OpenMD::Electrostatic::indirect_Tb
private

Definition at line 211 of file Electrostatic.hpp.

Referenced by calcForce().

◆ info_

SimInfo* OpenMD::Electrostatic::info_
private

◆ initialized_

bool OpenMD::Electrostatic::initialized_
private

◆ J

CubicSpline* OpenMD::Electrostatic::J
private

Definition at line 219 of file Electrostatic.hpp.

Referenced by addType(), and calcForce().

◆ Jij

vector<vector<CubicSpline*> > OpenMD::Electrostatic::Jij
private

Coulomb integral for two fq types

Definition at line 135 of file Electrostatic.hpp.

Referenced by addType(), calcForce(), and initialize().

◆ name_

string OpenMD::Electrostatic::name_
private

Definition at line 120 of file Electrostatic.hpp.

◆ nElectro_

int OpenMD::Electrostatic::nElectro_
private

Definition at line 127 of file Electrostatic.hpp.

Referenced by initialize().

◆ nFlucq_

int OpenMD::Electrostatic::nFlucq_
private

Definition at line 128 of file Electrostatic.hpp.

Referenced by addType(), and initialize().

◆ np_

int OpenMD::Electrostatic::np_
private

Definition at line 155 of file Electrostatic.hpp.

Referenced by addType(), and initialize().

◆ Pa

RealType OpenMD::Electrostatic::Pa
private

Definition at line 202 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ Pb

RealType OpenMD::Electrostatic::Pb
private

Definition at line 203 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ pre11_

RealType OpenMD::Electrostatic::pre11_
private

◆ pre12_

RealType OpenMD::Electrostatic::pre12_
private

Definition at line 144 of file Electrostatic.hpp.

Referenced by calcForce(), getSitePotentials(), and initialize().

◆ pre14_

RealType OpenMD::Electrostatic::pre14_
private

Definition at line 146 of file Electrostatic.hpp.

Referenced by calcForce(), calcSelfCorrection(), getSitePotentials(), and initialize().

◆ pre22_

RealType OpenMD::Electrostatic::pre22_
private

Definition at line 145 of file Electrostatic.hpp.

Referenced by calcForce(), calcSelfCorrection(), and initialize().

◆ pre24_

RealType OpenMD::Electrostatic::pre24_
private

Definition at line 147 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ pre44_

RealType OpenMD::Electrostatic::pre44_
private

Definition at line 148 of file Electrostatic.hpp.

Referenced by calcForce(), calcSelfCorrection(), and initialize().

◆ pref

RealType OpenMD::Electrostatic::pref
private

Definition at line 188 of file Electrostatic.hpp.

Referenced by calcForce().

◆ preRF_

RealType OpenMD::Electrostatic::preRF_
private

Definition at line 162 of file Electrostatic.hpp.

Referenced by calcForce(), calcSelfCorrection(), and initialize().

◆ Q_a

Mat3x3d OpenMD::Electrostatic::Q_a
private

Definition at line 181 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ Q_b

Mat3x3d OpenMD::Electrostatic::Q_b
private

Definition at line 181 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ QaQb

Mat3x3d OpenMD::Electrostatic::QaQb
private

Definition at line 194 of file Electrostatic.hpp.

Referenced by calcForce().

◆ QaQbr

Vector3d OpenMD::Electrostatic::QaQbr
private

Definition at line 193 of file Electrostatic.hpp.

Referenced by calcForce().

◆ Qar

Vector3d OpenMD::Electrostatic::Qar
private

Definition at line 187 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ QaxQb

Vector3d OpenMD::Electrostatic::QaxQb
private

Definition at line 193 of file Electrostatic.hpp.

Referenced by calcForce().

◆ Qbr

Vector3d OpenMD::Electrostatic::Qbr
private

Definition at line 187 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ rdDa

RealType OpenMD::Electrostatic::rdDa
private

Definition at line 184 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ rdDb

RealType OpenMD::Electrostatic::rdDb
private

Definition at line 184 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ rdQar

RealType OpenMD::Electrostatic::rdQar
private

Definition at line 186 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ rdQbr

RealType OpenMD::Electrostatic::rdQbr
private

Definition at line 186 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ rfContrib

RealType OpenMD::Electrostatic::rfContrib
private

Definition at line 216 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rhat

Vector3d OpenMD::Electrostatic::rhat
private

Definition at line 220 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ ri

RealType OpenMD::Electrostatic::ri
private

Definition at line 183 of file Electrostatic.hpp.

Referenced by calcForce(), getSitePotentials(), and initialize().

◆ rQa

Vector3d OpenMD::Electrostatic::rQa
private

Definition at line 187 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rQaQb

Vector3d OpenMD::Electrostatic::rQaQb
private

Definition at line 193 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rQaQbr

RealType OpenMD::Electrostatic::rQaQbr
private

Definition at line 191 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rQaxQbr

Vector3d OpenMD::Electrostatic::rQaxQbr
private

Definition at line 193 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rQb

Vector3d OpenMD::Electrostatic::rQb
private

Definition at line 187 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rxDa

Vector3d OpenMD::Electrostatic::rxDa
private

Definition at line 185 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rxDb

Vector3d OpenMD::Electrostatic::rxDb
private

Definition at line 185 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rxQar

Vector3d OpenMD::Electrostatic::rxQar
private

Definition at line 187 of file Electrostatic.hpp.

Referenced by calcForce().

◆ rxQbr

Vector3d OpenMD::Electrostatic::rxQbr
private

Definition at line 187 of file Electrostatic.hpp.

Referenced by calcForce().

◆ screeningMap_

map<string, ElectrostaticScreeningMethod> OpenMD::Electrostatic::screeningMap_
private

Definition at line 159 of file Electrostatic.hpp.

Referenced by initialize().

◆ screeningMethod_

ElectrostaticScreeningMethod OpenMD::Electrostatic::screeningMethod_
private

Definition at line 157 of file Electrostatic.hpp.

Referenced by initialize(), and setElectrostaticScreeningMethod().

◆ selfMult1_

RealType OpenMD::Electrostatic::selfMult1_
private

Definition at line 163 of file Electrostatic.hpp.

Referenced by calcSelfCorrection(), and initialize().

◆ selfMult2_

RealType OpenMD::Electrostatic::selfMult2_
private

Definition at line 164 of file Electrostatic.hpp.

Referenced by calcSelfCorrection(), and initialize().

◆ selfMult4_

RealType OpenMD::Electrostatic::selfMult4_
private

Definition at line 165 of file Electrostatic.hpp.

Referenced by calcSelfCorrection(), and initialize().

◆ simTypes_

set<AtomType*> OpenMD::Electrostatic::simTypes_
private

Definition at line 141 of file Electrostatic.hpp.

Referenced by initialize(), and setSimulatedAtomTypes().

◆ summationMap_

map<string, ElectrostaticSummationMethod> OpenMD::Electrostatic::summationMap_
private

Definition at line 158 of file Electrostatic.hpp.

Referenced by initialize().

◆ summationMethod_

ElectrostaticSummationMethod OpenMD::Electrostatic::summationMethod_
private

◆ Ta

Vector3d OpenMD::Electrostatic::Ta
private

Definition at line 198 of file Electrostatic.hpp.

Referenced by calcForce().

◆ Tb

Vector3d OpenMD::Electrostatic::Tb
private

Definition at line 199 of file Electrostatic.hpp.

Referenced by calcForce().

◆ trQa

RealType OpenMD::Electrostatic::trQa
private

Definition at line 186 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ trQaQb

RealType OpenMD::Electrostatic::trQaQb
private

Definition at line 190 of file Electrostatic.hpp.

Referenced by calcForce().

◆ trQb

RealType OpenMD::Electrostatic::trQb
private

Definition at line 186 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ U

RealType OpenMD::Electrostatic::U
private

Definition at line 196 of file Electrostatic.hpp.

Referenced by calcForce().

◆ v01

RealType OpenMD::Electrostatic::v01
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), getFieldFunction(), getSitePotentials(), and initialize().

◆ v01or

RealType OpenMD::Electrostatic::v01or
private

Definition at line 151 of file Electrostatic.hpp.

◆ v01s

CubicSpline* OpenMD::Electrostatic::v01s
private

Definition at line 167 of file Electrostatic.hpp.

Referenced by calcForce(), getFieldFunction(), getSitePotentials(), and initialize().

◆ v11

RealType OpenMD::Electrostatic::v11
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), getSitePotentials(), and initialize().

◆ v11or

RealType OpenMD::Electrostatic::v11or
private

Definition at line 151 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ v11s

CubicSpline* OpenMD::Electrostatic::v11s
private

Definition at line 168 of file Electrostatic.hpp.

Referenced by calcForce(), getSitePotentials(), and initialize().

◆ v21

RealType OpenMD::Electrostatic::v21
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), getSitePotentials(), and initialize().

◆ v21or

RealType OpenMD::Electrostatic::v21or
private

Definition at line 151 of file Electrostatic.hpp.

◆ v21s

CubicSpline* OpenMD::Electrostatic::v21s
private

Definition at line 169 of file Electrostatic.hpp.

Referenced by calcForce(), getSitePotentials(), and initialize().

◆ v22

RealType OpenMD::Electrostatic::v22
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), getSitePotentials(), and initialize().

◆ v22or

RealType OpenMD::Electrostatic::v22or
private

Definition at line 151 of file Electrostatic.hpp.

Referenced by calcForce(), and getSitePotentials().

◆ v22s

CubicSpline* OpenMD::Electrostatic::v22s
private

Definition at line 170 of file Electrostatic.hpp.

Referenced by calcForce(), getSitePotentials(), and initialize().

◆ v31

RealType OpenMD::Electrostatic::v31
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v31or

RealType OpenMD::Electrostatic::v31or
private

Definition at line 151 of file Electrostatic.hpp.

Referenced by calcForce().

◆ v31s

CubicSpline* OpenMD::Electrostatic::v31s
private

Definition at line 171 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v32

RealType OpenMD::Electrostatic::v32
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v32or

RealType OpenMD::Electrostatic::v32or
private

Definition at line 151 of file Electrostatic.hpp.

Referenced by calcForce().

◆ v32s

CubicSpline* OpenMD::Electrostatic::v32s
private

Definition at line 172 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v41

RealType OpenMD::Electrostatic::v41
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v41or

RealType OpenMD::Electrostatic::v41or
private

Definition at line 151 of file Electrostatic.hpp.

◆ v41s

CubicSpline* OpenMD::Electrostatic::v41s
private

Definition at line 173 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v42

RealType OpenMD::Electrostatic::v42
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v42or

RealType OpenMD::Electrostatic::v42or
private

Definition at line 151 of file Electrostatic.hpp.

Referenced by calcForce().

◆ v42s

CubicSpline* OpenMD::Electrostatic::v42s
private

Definition at line 174 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v43

RealType OpenMD::Electrostatic::v43
private

Definition at line 149 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().

◆ v43or

RealType OpenMD::Electrostatic::v43or
private

Definition at line 151 of file Electrostatic.hpp.

Referenced by calcForce().

◆ v43s

CubicSpline* OpenMD::Electrostatic::v43s
private

Definition at line 175 of file Electrostatic.hpp.

Referenced by calcForce(), and initialize().


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