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

#include <Element.hpp>

Public Member Functions

 Element ()
 
 Element (int num, const char *sym, RealType ARENeg, RealType rcov, RealType rvdw, int maxbo, RealType mass, RealType elNeg, RealType ionize, RealType elAffin, RealType red, RealType green, RealType blue, std::string name)
 
int GetAtomicNum ()
 
char * GetSymbol ()
 
RealType GetCovalentRad ()
 
RealType GetVdwRad ()
 
RealType GetMass ()
 
int GetMaxBonds ()
 
RealType GetElectroNeg ()
 
RealType GetAllredRochowElectroNeg ()
 
RealType GetIonization ()
 
RealType GetElectronAffinity ()
 
std::string GetName ()
 
RealType GetRed ()
 
RealType GetGreen ()
 
RealType GetBlue ()
 

Protected Attributes

int num_
 
char symbol_ [3]
 
std::string name_
 
RealType Rcov_
 
RealType Rvdw_
 
RealType mass_
 
RealType elNeg_
 
RealType ARENeg_
 
RealType ionize_
 
RealType elAffinity_
 
RealType red_
 
RealType green_
 
RealType blue_
 
int maxbonds_
 

Detailed Description

Definition at line 38 of file Element.hpp.

Constructor & Destructor Documentation

◆ Element() [1/2]

OpenMD::Element::Element ( )
inline

Definition at line 40 of file Element.hpp.

◆ Element() [2/2]

OpenMD::Element::Element ( int  num,
const char *  sym,
RealType  ARENeg,
RealType  rcov,
RealType  rvdw,
int  maxbo,
RealType  mass,
RealType  elNeg,
RealType  ionize,
RealType  elAffin,
RealType  red,
RealType  green,
RealType  blue,
std::string  name 
)
inline

Constructor

Parameters
numAtomic number
symElemental symbol (maximum 3 characters)
ARENegAllred-Rochow electronegativity
rcovCovalent radius (in Angstrom)
rvdwvan der Waals radius (in Angstrom)
maxboMaximum bonding valence
massAtomic mass (in amu)
elNegElectronegativity (in Pauling units)
ionizeIonization potential (in eV)
elAffinElectron affinity (in eV)
redRGB value for a suggest visualization color (0 .. 1)
greenRGB value for a suggest visualization color (0 .. 1)
blueRGB value for a suggest visualization color (0 .. 1)
nameFull IUPAC name

Definition at line 57 of file Element.hpp.

References symbol_.

Member Function Documentation

◆ GetAllredRochowElectroNeg()

RealType OpenMD::Element::GetAllredRochowElectroNeg ( )
inline

Returns the Allred-Rochow electronegativity for this element

Returns
the Allred-Rochow electronegativity for this element

Definition at line 129 of file Element.hpp.

References ARENeg_.

◆ GetAtomicNum()

int OpenMD::Element::GetAtomicNum ( )
inline

Returns the atomic number of this element

Returns
the atomic number of this element

Definition at line 73 of file Element.hpp.

References num_.

◆ GetBlue()

RealType OpenMD::Element::GetBlue ( )
inline

Returns the blue component of this element's default color

Returns
the blue component of this element's default color

Definition at line 177 of file Element.hpp.

References blue_.

◆ GetCovalentRad()

RealType OpenMD::Element::GetCovalentRad ( )
inline

Returns the covalent radius of this element

Returns
the covalent radius of this element

Definition at line 89 of file Element.hpp.

References Rcov_.

◆ GetElectronAffinity()

RealType OpenMD::Element::GetElectronAffinity ( )
inline

Returns the electron affinity (in eV) of this element

Returns
the electron affinity (in eV) of this element

Definition at line 145 of file Element.hpp.

References elAffinity_.

◆ GetElectroNeg()

RealType OpenMD::Element::GetElectroNeg ( )
inline

Returns the Pauling electronegativity for this element

Returns
the Pauling electronegativity for this element

Definition at line 121 of file Element.hpp.

References elNeg_.

◆ GetGreen()

RealType OpenMD::Element::GetGreen ( )
inline

Returns the green component of this element's default color

Returns
the green component of this element's default color

Definition at line 169 of file Element.hpp.

References green_.

◆ GetIonization()

RealType OpenMD::Element::GetIonization ( )
inline

Returns the ionization potential (in eV) of this element

Returns
the ionization potential (in eV) of this element

Definition at line 137 of file Element.hpp.

References ionize_.

◆ GetMass()

RealType OpenMD::Element::GetMass ( )
inline

Returns the standard atomic mass for this element (in amu)

Returns
the standard atomic mass for this element (in amu)

Definition at line 105 of file Element.hpp.

References mass_.

◆ GetMaxBonds()

int OpenMD::Element::GetMaxBonds ( )
inline

Returns the maximum expected number of bonds to this element

Returns
the maximum expected number of bonds to this element

Definition at line 113 of file Element.hpp.

References maxbonds_.

◆ GetName()

std::string OpenMD::Element::GetName ( )
inline

Returns the name of this element (in English)

Returns
the name of this element (in English)

Definition at line 153 of file Element.hpp.

References name_.

◆ GetRed()

RealType OpenMD::Element::GetRed ( )
inline

Returns the red component of this element's default visualization color

Returns
the red component of this element's default visualization color

Definition at line 161 of file Element.hpp.

References red_.

◆ GetSymbol()

char* OpenMD::Element::GetSymbol ( )
inline

Returns the atomic symbol for this element

Returns
the atomic symbol for this element

Definition at line 81 of file Element.hpp.

References symbol_.

◆ GetVdwRad()

RealType OpenMD::Element::GetVdwRad ( )
inline

Returns the van der Waals radius of this element

Returns
the van der Waals radius of this element

Definition at line 97 of file Element.hpp.

References Rvdw_.

Member Data Documentation

◆ ARENeg_

RealType OpenMD::Element::ARENeg_
protected

Definition at line 185 of file Element.hpp.

Referenced by GetAllredRochowElectroNeg().

◆ blue_

RealType OpenMD::Element::blue_
protected

Definition at line 186 of file Element.hpp.

Referenced by GetBlue().

◆ elAffinity_

RealType OpenMD::Element::elAffinity_
protected

Definition at line 185 of file Element.hpp.

Referenced by GetElectronAffinity().

◆ elNeg_

RealType OpenMD::Element::elNeg_
protected

Definition at line 185 of file Element.hpp.

Referenced by GetElectroNeg().

◆ green_

RealType OpenMD::Element::green_
protected

Definition at line 186 of file Element.hpp.

Referenced by GetGreen().

◆ ionize_

RealType OpenMD::Element::ionize_
protected

Definition at line 185 of file Element.hpp.

Referenced by GetIonization().

◆ mass_

RealType OpenMD::Element::mass_
protected

Definition at line 185 of file Element.hpp.

Referenced by GetMass().

◆ maxbonds_

int OpenMD::Element::maxbonds_
protected

Definition at line 187 of file Element.hpp.

Referenced by GetMaxBonds().

◆ name_

std::string OpenMD::Element::name_
protected

Definition at line 184 of file Element.hpp.

Referenced by GetName().

◆ num_

int OpenMD::Element::num_
protected

Definition at line 182 of file Element.hpp.

Referenced by GetAtomicNum().

◆ Rcov_

RealType OpenMD::Element::Rcov_
protected

Definition at line 185 of file Element.hpp.

Referenced by GetCovalentRad().

◆ red_

RealType OpenMD::Element::red_
protected

Definition at line 186 of file Element.hpp.

Referenced by GetRed().

◆ Rvdw_

RealType OpenMD::Element::Rvdw_
protected

Definition at line 185 of file Element.hpp.

Referenced by GetVdwRad().

◆ symbol_

char OpenMD::Element::symbol_[3]
protected

Definition at line 183 of file Element.hpp.

Referenced by Element(), and GetSymbol().


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