OpenMD::FluctuatingChargeAdapter Class Reference

Public Member Functions
	FluctuatingChargeAdapter (AtomType *AT)
void	makeFluctuatingCharge (RealType chargeMass, RealType electronegativity, RealType hardness, int slaterN, RealType slaterZeta)
void	makeFluctuatingCharge (RealType chargeMass, RealType nValence, DoublePolynomial vs)
void	makeFluctuatingCharge (RealType chargeMass, RealType nValence, RealType nMobile, DoublePolynomial vs)
bool	isFluctuatingCharge ()
bool	isMetallic ()
bool	hasMultipleMinima ()
bool	usesSlaterIntramolecular ()
RealType	getChargeMass ()
RealType	getElectronegativity ()
RealType	getHardness ()
int	getSlaterN ()
RealType	getNValence ()
RealType	getNMobile ()
RealType	getSlaterZeta ()
DoublePolynomial	getSelfPolynomial ()

Detailed Description

Definition at line 74 of file FluctuatingChargeAdapter.hpp.

Constructor & Destructor Documentation

FluctuatingChargeAdapter()

OpenMD::FluctuatingChargeAdapter::FluctuatingChargeAdapter ( AtomType * AT )

inline

Definition at line 76 of file FluctuatingChargeAdapter.hpp.

Member Function Documentation

getChargeMass()

RealType OpenMD::FluctuatingChargeAdapter::getChargeMass

(

)

Definition at line 116 of file FluctuatingChargeAdapter.cpp.

getElectronegativity()

RealType OpenMD::FluctuatingChargeAdapter::getElectronegativity

(

)

Definition at line 120 of file FluctuatingChargeAdapter.cpp.

getHardness()

RealType OpenMD::FluctuatingChargeAdapter::getHardness

(

)

Definition at line 124 of file FluctuatingChargeAdapter.cpp.

getNMobile()

RealType OpenMD::FluctuatingChargeAdapter::getNMobile

(

)

Definition at line 136 of file FluctuatingChargeAdapter.cpp.

getNValence()

RealType OpenMD::FluctuatingChargeAdapter::getNValence

(

)

Definition at line 132 of file FluctuatingChargeAdapter.cpp.

getSelfPolynomial()

DoublePolynomial OpenMD::FluctuatingChargeAdapter::getSelfPolynomial

(

)

Definition at line 144 of file FluctuatingChargeAdapter.cpp.

getSlaterN()

int OpenMD::FluctuatingChargeAdapter::getSlaterN

(

)

Definition at line 128 of file FluctuatingChargeAdapter.cpp.

getSlaterZeta()

RealType OpenMD::FluctuatingChargeAdapter::getSlaterZeta

(

)

Definition at line 140 of file FluctuatingChargeAdapter.cpp.

isFluctuatingCharge()

bool OpenMD::FluctuatingChargeAdapter::isFluctuatingCharge

(

)

Definition at line 60 of file FluctuatingChargeAdapter.cpp.

isMetallic()

bool OpenMD::FluctuatingChargeAdapter::isMetallic

(

)

Definition at line 108 of file FluctuatingChargeAdapter.cpp.

makeFluctuatingCharge() [1/3]

void OpenMD::FluctuatingChargeAdapter::makeFluctuatingCharge	(	RealType	chargeMass,
		RealType	electronegativity,
		RealType	hardness,
		int	slaterN,
		RealType	slaterZeta )

Definition at line 149 of file FluctuatingChargeAdapter.cpp.

makeFluctuatingCharge() [2/3]

void OpenMD::FluctuatingChargeAdapter::makeFluctuatingCharge	(	RealType	chargeMass,
		RealType	nValence,
		DoublePolynomial	vs )

Definition at line 169 of file FluctuatingChargeAdapter.cpp.

makeFluctuatingCharge() [3/3]

void OpenMD::FluctuatingChargeAdapter::makeFluctuatingCharge	(	RealType	chargeMass,
		RealType	nValence,
		RealType	nMobile,
		DoublePolynomial	vs )

Definition at line 189 of file FluctuatingChargeAdapter.cpp.

usesSlaterIntramolecular()

bool OpenMD::FluctuatingChargeAdapter::usesSlaterIntramolecular

(

)

Definition at line 112 of file FluctuatingChargeAdapter.cpp.

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

• types/FluctuatingChargeAdapter.hpp
• types/FluctuatingChargeAdapter.cpp