OpenMD 3.1
Molecular Dynamics in the Open
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Public Member Functions | List of all members
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 71 of file FluctuatingChargeAdapter.hpp.

Constructor & Destructor Documentation

◆ FluctuatingChargeAdapter()

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

Definition at line 73 of file FluctuatingChargeAdapter.hpp.

Member Function Documentation

◆ getChargeMass()

RealType OpenMD::FluctuatingChargeAdapter::getChargeMass ( )

Definition at line 113 of file FluctuatingChargeAdapter.cpp.

◆ getElectronegativity()

RealType OpenMD::FluctuatingChargeAdapter::getElectronegativity ( )

Definition at line 117 of file FluctuatingChargeAdapter.cpp.

◆ getHardness()

RealType OpenMD::FluctuatingChargeAdapter::getHardness ( )

Definition at line 121 of file FluctuatingChargeAdapter.cpp.

◆ getNMobile()

RealType OpenMD::FluctuatingChargeAdapter::getNMobile ( )

Definition at line 133 of file FluctuatingChargeAdapter.cpp.

◆ getNValence()

RealType OpenMD::FluctuatingChargeAdapter::getNValence ( )

Definition at line 129 of file FluctuatingChargeAdapter.cpp.

◆ getSelfPolynomial()

DoublePolynomial OpenMD::FluctuatingChargeAdapter::getSelfPolynomial ( )

Definition at line 141 of file FluctuatingChargeAdapter.cpp.

◆ getSlaterN()

int OpenMD::FluctuatingChargeAdapter::getSlaterN ( )

Definition at line 125 of file FluctuatingChargeAdapter.cpp.

◆ getSlaterZeta()

RealType OpenMD::FluctuatingChargeAdapter::getSlaterZeta ( )

Definition at line 137 of file FluctuatingChargeAdapter.cpp.

◆ isFluctuatingCharge()

bool OpenMD::FluctuatingChargeAdapter::isFluctuatingCharge ( )

Definition at line 57 of file FluctuatingChargeAdapter.cpp.

◆ isMetallic()

bool OpenMD::FluctuatingChargeAdapter::isMetallic ( )

Definition at line 105 of file FluctuatingChargeAdapter.cpp.

◆ makeFluctuatingCharge() [1/3]

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

Definition at line 146 of file FluctuatingChargeAdapter.cpp.

◆ makeFluctuatingCharge() [2/3]

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

Definition at line 166 of file FluctuatingChargeAdapter.cpp.

◆ makeFluctuatingCharge() [3/3]

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

Definition at line 186 of file FluctuatingChargeAdapter.cpp.

◆ usesSlaterIntramolecular()

bool OpenMD::FluctuatingChargeAdapter::usesSlaterIntramolecular ( )

Definition at line 109 of file FluctuatingChargeAdapter.cpp.

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