Public Member Functions
	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)
	Constructor.

int	GetAtomicNum ()
	Returns the atomic number of this element.

const char *	GetSymbol ()
	Returns the atomic symbol for this element.

RealType	GetCovalentRad ()
	Returns the covalent radius of this element.

RealType	GetVdwRad ()
	Returns the van der Waals radius of this element.

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

int	GetMaxBonds ()
	Returns the maximum expected number of bonds to this element.

RealType	GetElectroNeg ()
	Returns the Pauling electronegativity for this element.

RealType	GetAllredRochowElectroNeg ()
	Returns the Allred-Rochow electronegativity for this element.

RealType	GetIonization ()
	Returns the ionization potential (in eV) of this element.

RealType	GetElectronAffinity ()
	Returns the electron affinity (in eV) of this element.

std::string	GetName ()
	Returns the name of this element (in English)

RealType	GetRed ()
	Returns the red component of this element's default visualization color.

RealType	GetGreen ()
	Returns the green component of this element's default color.

RealType	GetBlue ()
	Returns the blue component of this element's default color.

Protected Attributes
int	num_

std::string	symbol_

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 40 of file Element.hpp.

Constructor & Destructor Documentation

◆ Element() [1/2]

OpenMD::Element::Element ( )

inline

Definition at line 42 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

num	Atomic number
sym	Elemental symbol (maximum 3 characters)
ARENeg	Allred-Rochow electronegativity
rcov	Covalent radius (in Angstrom)
rvdw	van der Waals radius (in Angstrom)
maxbo	Maximum bonding valence
mass	Atomic mass (in amu)
elNeg	Electronegativity (in Pauling units)
ionize	Ionization potential (in eV)
elAffin	Electron affinity (in eV)
red	RGB value for a suggest visualization color (0 .. 1)
green	RGB value for a suggest visualization color (0 .. 1)
blue	RGB value for a suggest visualization color (0 .. 1)
name	Full IUPAC name

Definition at line 59 of file Element.hpp.

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 116 of file Element.hpp.

◆ GetAtomicNum()

int OpenMD::Element::GetAtomicNum ( )

inline

Returns the atomic number of this element.

Returns: the atomic number of this element

Definition at line 74 of file Element.hpp.

◆ 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 152 of file Element.hpp.

◆ GetCovalentRad()

RealType OpenMD::Element::GetCovalentRad ( )

inline

Returns the covalent radius of this element.

Returns: the covalent radius of this element

Definition at line 86 of file Element.hpp.

◆ 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 128 of file Element.hpp.

◆ GetElectroNeg()

RealType OpenMD::Element::GetElectroNeg ( )

inline

Returns the Pauling electronegativity for this element.

Returns: the Pauling electronegativity for this element

Definition at line 110 of file Element.hpp.

◆ 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 146 of file Element.hpp.

◆ 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 122 of file Element.hpp.

◆ 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 98 of file Element.hpp.

◆ 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 104 of file Element.hpp.

◆ 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 134 of file Element.hpp.

◆ 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 140 of file Element.hpp.

◆ GetSymbol()

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

inline

Returns the atomic symbol for this element.

Returns: the atomic symbol for this element

Definition at line 80 of file Element.hpp.

◆ 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 92 of file Element.hpp.

Member Data Documentation

◆ ARENeg_

RealType OpenMD::Element::ARENeg_

protected

Definition at line 158 of file Element.hpp.

◆ blue_

RealType OpenMD::Element::blue_

protected

Definition at line 159 of file Element.hpp.

◆ elAffinity_

RealType OpenMD::Element::elAffinity_

protected

Definition at line 158 of file Element.hpp.

◆ elNeg_

RealType OpenMD::Element::elNeg_

protected

Definition at line 158 of file Element.hpp.

◆ green_

RealType OpenMD::Element::green_

protected

Definition at line 159 of file Element.hpp.

◆ ionize_

RealType OpenMD::Element::ionize_

protected

Definition at line 158 of file Element.hpp.

◆ mass_

RealType OpenMD::Element::mass_

protected

Definition at line 158 of file Element.hpp.

◆ maxbonds_

int OpenMD::Element::maxbonds_

protected

Definition at line 160 of file Element.hpp.

◆ name_

std::string OpenMD::Element::name_

protected

Definition at line 157 of file Element.hpp.

◆ num_

int OpenMD::Element::num_

protected

Definition at line 155 of file Element.hpp.

◆ Rcov_

RealType OpenMD::Element::Rcov_

protected

Definition at line 158 of file Element.hpp.

◆ red_

RealType OpenMD::Element::red_

protected

Definition at line 159 of file Element.hpp.

◆ Rvdw_

RealType OpenMD::Element::Rvdw_

protected

Definition at line 158 of file Element.hpp.

◆ symbol_

std::string OpenMD::Element::symbol_

protected

Definition at line 156 of file Element.hpp.

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

primitives/Element.hpp

Public Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Element() [1/2]

◆ Element() [2/2]

Member Function Documentation

◆ GetAllredRochowElectroNeg()

◆ GetAtomicNum()

◆ GetBlue()

◆ GetCovalentRad()

◆ GetElectronAffinity()

◆ GetElectroNeg()

◆ GetGreen()

◆ GetIonization()

◆ GetMass()

◆ GetMaxBonds()

◆ GetName()

◆ GetRed()

◆ GetSymbol()

◆ GetVdwRad()

Member Data Documentation

◆ ARENeg_

◆ blue_

◆ elAffinity_

◆ elNeg_

◆ green_

◆ ionize_

◆ mass_

◆ maxbonds_

◆ name_

◆ num_

◆ Rcov_

◆ red_

◆ Rvdw_

◆ symbol_