Class SBMElement

ClassList > SBMElement

This class describes a periodic table element. More...

• #include <SBMElement.hpp>

Public Types

Type	Name
enum	MetalSubcategory The metal subcategory types.
enum	Type The element types.

Public Functions

Type	Name
SBQuantity::mass	getAtomicWeight () const Returns the atomic weight of the element.
std::string	getBlock () const Returns the block of the element.
const float(&	getColorCPK () Returns the CPK color of the element.
SBQuantity::length	getCovalentRadius () const Returns the covalent radius of the element.
SBQuantity::length	getCovalentRadius (int bondType) const Returns the covalent radius of the element for bond type bondType (1 for single bond, 2 for double bond, 3 for triple bond, for other values it returnsgetCovalentRadius() )
SBQuantity::dimensionless	getElectronegativity () const Returns the electronegativity of the element.
unsigned int	getGroup () const Returns the group of the element.
MetalSubcategory	getMetalSubcategory () const Returns the element's subcategory type in the metal-metalloid-nonmetal trend.
std::string	getMetalSubcategoryString () const Returns the string representation of the element's subcategory type in the metal-metalloid-nonmetal trend.
std::string	getName () const Returns the name of the element.
std::string	getPeriod () const Returns the period of the element.
std::string	getSymbol () const Returns the symbol of the element.
Type	getType () const Returns the type of the element.
SBQuantity::length	getVanDerWaalsRadius () const Returns the van der Waals radius of the element.
bool	hasOxidationState (const int value) const Returns true if the element has known oxidation state with the valuevalue .
bool	isActinide () const Returns true if the element is actinide metal.
bool	isAlkaliMetal () const Returns true if the element is alkali metal.
bool	isAlkalineEarthMetal () const Returns true if the element is alkaline earth metal.
bool	isCoarseGrained () const Returns true if the element is coarse grained.
bool	isDiatomicNonmetal () const Returns true if the element is diatomic nonmetal.
bool	isHalogen () const Returns true if the element is halogen.
bool	isLanthanide () const Returns true if the element is lanthanide metal.
bool	isMetal () const Returns true if the element is metal.
bool	isMetalloid () const Returns true if the element is metalloid.
bool	isNobleGas () const Returns true if the element is noble gas.
bool	isPolyatomicNonmetal () const Returns true if the element is polyatomic nonmetal.
bool	isPostTransitionMetal () const Returns true if the element is post-transition metal.
bool	isReactiveNonmetal () const Returns true if the element is reactive nonmetal.
bool	isTransitionMetal () const Returns true if the element is transition metal.
virtual void	print (unsigned int offset=0) const Prints the element.

Protected Attributes

Type	Name
SBMElementData *	dataPointer A pointer to the private data.

Protected Functions

Type	Name
	SBMElement (Type type, std::string name, std::string symbol, std::string period, unsigned int group, std::string block, SBQuantity::mass atomicWeight, SBQuantity::length covalentRadius, SBQuantity::length vanDerWaalsRadius, short implicitValence, SBQuantity::dimensionless electronegativity) Protected constructor.
virtual	~SBMElement () Destructor.

Detailed Description

This class is used to describe the periodic table in SAMSON.

Typically, this class is used when constructing atoms, or when accessing properties of periodic table elements:

const SBMElement& element = SBElementTable::getElement(SBElement::Carbon);
SBQuantity::length r = element.getCovalentRadius();

Note that convenience functions exist in atoms to access the properties of their element:

SBQuantity::length r = atom->getCovalentRadius();

Short name: SBElement

See also: SBMElementTable

See also: SAMSON's unit system

Public Types Documentation

enum MetalSubcategory

The metal subcategory types.

enum SBMElement::MetalSubcategory {
    Unknown = 0,
    AlkaliMetal = 1,
    AlkalineEarthMetal = 2,
    Lanthanide = 3,
    Actinide = 4,
    TransitionMetal = 5,
    PostTransitionMetal = 6,
    Metalloid = 7,
    ReactiveNonmetal = 9,
    NobleGas = 10
};

---

enum Type

The element types.

enum SBMElement::Type {
    Hydrogen = 1,
    H = 1,
    Helium = 2,
    He = 2,
    Lithium = 3,
    Li = 3,
    Beryllium = 4,
    Be = 4,
    Boron = 5,
    B = 5,
    Carbon = 6,
    C = 6,
    Nitrogen = 7,
    N = 7,
    Oxygen = 8,
    O = 8,
    Fluorine = 9,
    F = 9,
    Neon = 10,
    Ne = 10,
    Sodium = 11,
    Na = 11,
    Magnesium = 12,
    Mg = 12,
    Aluminium = 13,
    Al = 13,
    Silicon = 14,
    Si = 14,
    Phosphorus = 15,
    P = 15,
    Sulfur = 16,
    S = 16,
    Chlorine = 17,
    Cl = 17,
    Argon = 18,
    Ar = 18,
    Potassium = 19,
    K = 19,
    Calcium = 20,
    Ca = 20,
    Scandium = 21,
    Sc = 21,
    Titanium = 22,
    Ti = 22,
    Vanadium = 23,
    V = 23,
    Chromium = 24,
    Cr = 24,
    Manganese = 25,
    Mn = 25,
    Iron = 26,
    Fe = 26,
    Cobalt = 27,
    Co = 27,
    Nickel = 28,
    Ni = 28,
    Copper = 29,
    Cu = 29,
    Zinc = 30,
    Zn = 30,
    Gallium = 31,
    Ga = 31,
    Germanium = 32,
    Ge = 32,
    Arsenic = 33,
    As = 33,
    Selenium = 34,
    Se = 34,
    Bromine = 35,
    Br = 35,
    Krypton = 36,
    Kr = 36,
    Rubidium = 37,
    Rb = 37,
    Strontium = 38,
    Sr = 38,
    Yttrium = 39,
    Y = 39,
    Zirconium = 40,
    Zr = 40,
    Niobium = 41,
    Nb = 41,
    Molybdenum = 42,
    Mo = 42,
    Technetium = 43,
    Tc = 43,
    Ruthenium = 44,
    Ru = 44,
    Rhodium = 45,
    Rh = 45,
    Palladium = 46,
    Pd = 46,
    Silver = 47,
    Ag = 47,
    Cadmium = 48,
    Cd = 48,
    Indium = 49,
    In = 49,
    Tin = 50,
    Sn = 50,
    Antimony = 51,
    Sb = 51,
    Tellurium = 52,
    Te = 52,
    Iodine = 53,
    I = 53,
    Xenon = 54,
    Xe = 54,
    Caesium = 55,
    Cs = 55,
    Barium = 56,
    Ba = 56,
    Lanthanum = 57,
    La = 57,
    Cerium = 58,
    Ce = 58,
    Praseodymium = 59,
    Pr = 59,
    Neodymium = 60,
    Nd = 60,
    Promethium = 61,
    Pm = 61,
    Samarium = 62,
    Sm = 62,
    Europium = 63,
    Eu = 63,
    Gadolinium = 64,
    Gd = 64,
    Terbium = 65,
    Tb = 65,
    Dysprosium = 66,
    Dy = 66,
    Holmium = 67,
    Ho = 67,
    Erbium = 68,
    Er = 68,
    Thulium = 69,
    Tm = 69,
    Ytterbium = 70,
    Yb = 70,
    Lutetium = 71,
    Lu = 71,
    Hafnium = 72,
    Hf = 72,
    Tantalum = 73,
    Ta = 73,
    Tungsten = 74,
    W = 74,
    Rhenium = 75,
    Re = 75,
    Osmium = 76,
    Os = 76,
    Iridium = 77,
    Ir = 77,
    Platinum = 78,
    Pt = 78,
    Gold = 79,
    Au = 79,
    Mercury = 80,
    Hg = 80,
    Thallium = 81,
    Tl = 81,
    Lead = 82,
    Pb = 82,
    Bismuth = 83,
    Bi = 83,
    Polonium = 84,
    Po = 84,
    Astatine = 85,
    At = 85,
    Radon = 86,
    Rn = 86,
    Francium = 87,
    Fr = 87,
    Radium = 88,
    Ra = 88,
    Actinium = 89,
    Ac = 89,
    Thorium = 90,
    Th = 90,
    Protactinium = 91,
    Pa = 91,
    Uranium = 92,
    U = 92,
    Neptunium = 93,
    Np = 93,
    Plutonium = 94,
    Pu = 94,
    Americium = 95,
    Am = 95,
    Curium = 96,
    Cm = 96,
    Berkelium = 97,
    Bk = 97,
    Californium = 98,
    Cf = 98,
    Einsteinium = 99,
    Es = 99,
    Fermium = 100,
    Fm = 100,
    Mendelevium = 101,
    Md = 101,
    Nobelium = 102,
    No = 102,
    Lawrencium = 103,
    Lr = 103,
    Rutherfordium = 104,
    Rf = 104,
    Dubnium = 105,
    Db = 105,
    Seaborgium = 106,
    Sg = 106,
    Bohrium = 107,
    Bh = 107,
    Hassium = 108,
    Hs = 108,
    Meitnerium = 109,
    Mt = 109,
    Darmstadtium = 110,
    Ds = 110,
    Roentgenium = 111,
    Rg = 111,
    Copernicium = 112,
    Cn = 112,
    Nihonium = 113,
    Nh = 113,
    Ununtrium = 113,
    Uut = 113,
    Flerovium = 114,
    Fl = 114,
    Ununquadium = 114,
    Uuq = 114,
    Moscovium = 115,
    Mc = 115,
    Ununpentium = 115,
    Uup = 115,
    Livermorium = 116,
    Lv = 116,
    Ununhexium = 116,
    Uuh = 116,
    Tennessine = 117,
    Ts = 117,
    Ununseptium = 117,
    Uus = 117,
    Oganesson = 118,
    Og = 118,
    Ununoctium = 118,
    Uuo = 118,
    CoarseGrained = 200,
    CG = 200,
    Unknown = 0,
    Un = 0
};

---

Public Functions Documentation

function getAtomicWeight

Returns the atomic weight of the element.

SBQuantity::mass SBMElement::getAtomicWeight () const

Returns:

The atomic weight.

---

function getBlock

Returns the block of the element.

std::string SBMElement::getBlock () const

Returns the block of the element (s, p, d, f).

Returns:

The element block.

---

function getColorCPK

Returns the CPK color of the element.

const float(& SBMElement::getColorCPK () 

Returns:

A reference to an array of four floats representing the RGBA color.

---

function getCovalentRadius [1/2]

Returns the covalent radius of the element.

SBQuantity::length SBMElement::getCovalentRadius () const

Returns:

The covalent radius.

---

function getCovalentRadius [2/2]

Returns the covalent radius of the element for bond type bondType (1 for single bond, 2 for double bond, 3 for triple bond, for other values it returnsgetCovalentRadius() )

SBQuantity::length SBMElement::getCovalentRadius (
    int bondType
) const

Returns the covalent radius for a specific bond type.

Parameters:

• bondType The bond order (1 for single bond, 2 for double bond, 3 for triple bond). If the bond type is not supported, the average covalent radius is returned.

Returns:

The covalent radius for the specified bond type or the average covalent radius.

---

function getElectronegativity

Returns the electronegativity of the element.

SBQuantity::dimensionless SBMElement::getElectronegativity () const

Returns:

The electronegativity.

---

function getGroup

Returns the group of the element.

unsigned int SBMElement::getGroup () const

Returns the group number of the element.

Returns:

The element group.

---

function getMetalSubcategory

Returns the element's subcategory type in the metal-metalloid-nonmetal trend.

MetalSubcategory SBMElement::getMetalSubcategory () const

Returns the metal subcategory of the element.

Returns:

The metal subcategory enumeration value.

---

function getMetalSubcategoryString

Returns the string representation of the element's subcategory type in the metal-metalloid-nonmetal trend.

std::string SBMElement::getMetalSubcategoryString () const

Returns a string describing the metal subcategory of the element.

Returns:

A string representation of the element's metal subcategory.

---

function getName

Returns the name of the element.

std::string SBMElement::getName () const

Returns:

The element name.

---

function getPeriod

Returns the period of the element.

std::string SBMElement::getPeriod () const

Returns:

The element period.

---

function getSymbol

Returns the symbol of the element.

std::string SBMElement::getSymbol () const

Returns the chemical symbol of the element.

Returns:

The element symbol.

---

function getType

Returns the type of the element.

Type SBMElement::getType () const

Returns:

The element type.

---

function getVanDerWaalsRadius

Returns the van der Waals radius of the element.

SBQuantity::length SBMElement::getVanDerWaalsRadius () const

Returns:

The van der Waals radius.

---

function hasOxidationState

Returns true if the element has known oxidation state with the valuevalue .

bool SBMElement::hasOxidationState (
    const int value
) const

Determines whether the element has a given oxidation state.

Parameters:

• value The oxidation state to check.

Returns:

true if the element has the specified oxidation state; otherwise false.

---

function isActinide

Returns true if the element is actinide metal.

bool SBMElement::isActinide () const

Checks if the element is an actinide metal.

Returns:

true if the element is an actinide metal; otherwise false.

---

function isAlkaliMetal

Returns true if the element is alkali metal.

bool SBMElement::isAlkaliMetal () const

Checks if the element is an alkali metal.

Returns:

true if the element is an alkali metal; otherwise false.

---

function isAlkalineEarthMetal

Returns true if the element is alkaline earth metal.

bool SBMElement::isAlkalineEarthMetal () const

Checks if the element is an alkaline earth metal.

Returns:

true if the element is an alkaline earth metal; otherwise false.

---

function isCoarseGrained

Returns true if the element is coarse grained.

bool SBMElement::isCoarseGrained () const

Checks if the element is a coarse-grained type.

Returns:

true if the element is coarse-grained; otherwise false.

---

function isDiatomicNonmetal

Returns true if the element is diatomic nonmetal.

bool SBMElement::isDiatomicNonmetal () const

Checks if the element is a diatomic nonmetal (e.g., H, N, O, F, Cl, Br, I).

Returns:

true if the element is a diatomic nonmetal; otherwise false.

---

function isHalogen

Returns true if the element is halogen.

bool SBMElement::isHalogen () const

Checks if the element is a halogen (e.g., F, Cl, Br, I, At).

Returns:

true if the element is a halogen; otherwise false.

---

function isLanthanide

Returns true if the element is lanthanide metal.

bool SBMElement::isLanthanide () const

Checks if the element is a lanthanide metal.

Returns:

true if the element is a lanthanide metal; otherwise false.

---

function isMetal

Returns true if the element is metal.

bool SBMElement::isMetal () const

Determines whether the element is a metal.

Returns:

true if the element is a metal; otherwise false.

---

function isMetalloid

Returns true if the element is metalloid.

bool SBMElement::isMetalloid () const

Checks if the element is a metalloid.

Returns:

true if the element is a metalloid; otherwise false.

---

function isNobleGas

Returns true if the element is noble gas.

bool SBMElement::isNobleGas () const

Checks if the element is a noble gas.

Returns:

true if the element is a noble gas; otherwise false.

---

function isPolyatomicNonmetal

Returns true if the element is polyatomic nonmetal.

bool SBMElement::isPolyatomicNonmetal () const

Checks if the element is a polyatomic nonmetal (e.g., C, P, S, Se).

Returns:

true if the element is a polyatomic nonmetal; otherwise false.

---

function isPostTransitionMetal

Returns true if the element is post-transition metal.

bool SBMElement::isPostTransitionMetal () const

Checks if the element is a post-transition metal.

Returns:

true if the element is a post-transition metal; otherwise false.

---

function isReactiveNonmetal

Returns true if the element is reactive nonmetal.

bool SBMElement::isReactiveNonmetal () const

Checks if the element is a reactive nonmetal.

Returns:

true if the element is a reactive nonmetal; otherwise false.

---

function isTransitionMetal

Returns true if the element is transition metal.

bool SBMElement::isTransitionMetal () const

Checks if the element is a transition metal.

Returns:

true if the element is a transition metal; otherwise false.

---

function print

Prints the element.

virtual void SBMElement::print (
    unsigned int offset=0
) const

Prints the element information with a given indentation offset.

Parameters:

• offset The indentation level (number of spaces) for the output.

---

Protected Attributes Documentation

variable dataPointer

A pointer to the private data.

SBMElementData* SBMElement::dataPointer;

---

Protected Functions Documentation

function SBMElement

Protected constructor.

SBMElement::SBMElement (
    Type type,
    std::string name,
    std::string symbol,
    std::string period,
    unsigned int group,
    std::string block,
    SBQuantity::mass atomicWeight,
    SBQuantity::length covalentRadius,
    SBQuantity::length vanDerWaalsRadius,
    short implicitValence,
    SBQuantity::dimensionless electronegativity
) 

Constructs an SBMElement with the specified properties.

Parameters:

• t The element type.
• n The name of the element.
• s The chemical symbol of the element.
• p The period of the element.
• g The group number of the element.
• b The block of the element (s, p, d, f).
• a The atomic weight of the element.
• c The covalent radius of the element.
• v The van der Waals radius of the element.
• iv The implicit valence of the element.
• en The electronegativity of the element.

---

function ~SBMElement

Destructor.

virtual SBMElement::~SBMElement () 

Destroys the element and releases its resources.

---