OpenMD 3.1
Molecular Dynamics in the Open
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Public Attributes | List of all members
OpenMD::ElectrostaticAtomData Struct Reference

Public Attributes

bool is_Charge
 
bool is_Dipole
 
bool is_Quadrupole
 
bool is_Fluctuating
 
bool uses_SlaterIntramolecular
 
RealType fixedCharge
 
RealType hardness
 
RealType electronegativity
 
int slaterN
 
RealType slaterZeta
 
Vector3d dipole
 
Mat3x3d quadrupole
 

Detailed Description

Definition at line 59 of file Electrostatic.hpp.

Member Data Documentation

◆ dipole

Vector3d OpenMD::ElectrostaticAtomData::dipole

Definition at line 70 of file Electrostatic.hpp.

◆ electronegativity

RealType OpenMD::ElectrostaticAtomData::electronegativity

Definition at line 67 of file Electrostatic.hpp.

◆ fixedCharge

RealType OpenMD::ElectrostaticAtomData::fixedCharge

Definition at line 65 of file Electrostatic.hpp.

◆ hardness

RealType OpenMD::ElectrostaticAtomData::hardness

Definition at line 66 of file Electrostatic.hpp.

◆ is_Charge

bool OpenMD::ElectrostaticAtomData::is_Charge

Definition at line 60 of file Electrostatic.hpp.

◆ is_Dipole

bool OpenMD::ElectrostaticAtomData::is_Dipole

Definition at line 61 of file Electrostatic.hpp.

◆ is_Fluctuating

bool OpenMD::ElectrostaticAtomData::is_Fluctuating

Definition at line 63 of file Electrostatic.hpp.

◆ is_Quadrupole

bool OpenMD::ElectrostaticAtomData::is_Quadrupole

Definition at line 62 of file Electrostatic.hpp.

◆ quadrupole

Mat3x3d OpenMD::ElectrostaticAtomData::quadrupole

Definition at line 71 of file Electrostatic.hpp.

◆ slaterN

int OpenMD::ElectrostaticAtomData::slaterN

Definition at line 68 of file Electrostatic.hpp.

◆ slaterZeta

RealType OpenMD::ElectrostaticAtomData::slaterZeta

Definition at line 69 of file Electrostatic.hpp.

◆ uses_SlaterIntramolecular

bool OpenMD::ElectrostaticAtomData::uses_SlaterIntramolecular

Definition at line 64 of file Electrostatic.hpp.

The documentation for this struct was generated from the following file: