element.h File Reference

#include <cstdint>
#include <map>
#include <iostream>

Include dependency graph for element.h:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Enumerations
enum class	Element : uint8_t {   Unknown , H , He , Li ,   Be , B , C , N ,   O , F , Ne , Na ,   Mg , Al , Si , P ,   S , Cl , Ar , K ,   Ca , Sc , Ti , V ,   Cr , Mn , Fe , Co ,   Ni , Cu , Zn , Ga ,   Ge , As , Se , Br ,   Kr , Rb , Sr , Y ,   Zr , Nb , Mo , Tc ,   Ru , Rh , Pd , Ag ,   Cd , In , Sn , Sb ,   Te , I , Xe , Cs ,   Ba , La , Ce , Pr ,   Nd , Pm , Sm , Eu ,   Gd , Tb , Dy , Ho ,   Er , Tm , Yb , Lu ,   Hf , Ta , W , Re ,   Os , Ir , Pt , Au ,   Hg , Tl , Pb , Bi ,   Po , At , Rn , Fr ,   Ra , Ac , Th , Pa ,   U , Np , Pu , Am ,   Cm , Bk , Cf , Es ,   Fm , Md , No , Lw }
	Representable elements. More...

Functions
Element	stringSymbolToElement (const std::string &s)
	Map a string symbol to an Element.
float	stringSymbolToElementRadius (const std::string &s)
	Map a string symbol to a VDW radius.
std::ostream &	operator<< (std::ostream &o, const Element &e)
	Print an Element to std::ostream.

Variables
const std::map< std::string, Element >	ELEMENT_FROM_STRING
	Map string symbols to Element.
const std::map< std::string, std::string >	ELEMENT_NAME_TO_STRING_SYMBOL
	Map Element names to string symbols.
const std::map< Element, std::string >	STRING_FROM_ELEMENT
	Map Element to string symbols.
const std::map< Element, float >	ELEMENT_RADIUS
	Map Element to a Van der Waals radius in Angstroms.
const std::map< Element, float >	ELEMENT_MASS
	Scaled element masses.

Enumeration Type Documentation

Element

enum class Element : uint8_t

strong

Representable elements.

Remarks

Unknown is a catch all default.

Enumerator
Unknown
H
He
Li
Be
B
C
N
O
F
Ne
Na
Mg
Al
Si
P
S
Cl
Ar
K
Ca
Sc
Ti
V
Cr
Mn
Fe
Co
Ni
Cu
Zn
Ga
Ge
As
Se
Br
Kr
Rb
Sr
Y
Zr
Nb
Mo
Tc
Ru
Rh
Pd
Ag
Cd
In
Sn
Sb
Te
I
Xe
Cs
Ba
La
Ce
Pr
Nd
Pm
Sm
Eu
Gd
Tb
Dy
Ho
Er
Tm
Yb
Lu
Hf
Ta
W
Re
Os
Ir
Pt
Au
Hg
Tl
Pb
Bi
Po
At
Rn
Fr
Ra
Ac
Th
Pa
U
Np
Pu
Am
Cm
Bk
Cf
Es
Fm
Md
No
Lw

Function Documentation

operator<<()

std::ostream & operator<<	(	std::ostream &	o,
		const Element &	e
	)

Print an Element to std::ostream.

Remarks

Prints the result of

See also

stringSymbolToElement.

Parameters

o	the output stream to print to.
e	the Element to print.

Returns

std::ostream& the modified output stream.

stringSymbolToElement()

Element stringSymbolToElement

(

const std::string &

s

)

Map a string symbol to an Element.

Remarks

Defaults to Element::Unknown.

If s is not an element symbol (C, Pt, Au, ...) attempts to match with element names (carbon, platinum, gold, ...). If all else fails the first two letters then first letter will be checked for a match.

Parameters

s	the string symbol

Returns

Element the element.

stringSymbolToElementRadius()

float stringSymbolToElementRadius

(

const std::string &

s

)

Map a string symbol to a VDW radius.

Parameters

s	the string symbol to map.

Returns

float the radius.

Variable Documentation

ELEMENT_FROM_STRING

const std::map<std::string, Element> ELEMENT_FROM_STRING

Map string symbols to Element.

ELEMENT_MASS

const std::map<Element, float> ELEMENT_MASS

Scaled element masses.

Remarks

Scaled as log10(m)+(1.0-log10(mH)) for element mass m and mass of hydrogen mH both in AMU.

ELEMENT_NAME_TO_STRING_SYMBOL

const std::map<std::string, std::string> ELEMENT_NAME_TO_STRING_SYMBOL

Map Element names to string symbols.

ELEMENT_RADIUS

const std::map<Element, float> ELEMENT_RADIUS

Map Element to a Van der Waals radius in Angstroms.

Remarks

Default is 1.0

Data taken from https://doi.org/10.1039/C3DT50599E.

STRING_FROM_ELEMENT

const std::map<Element, std::string> STRING_FROM_ELEMENT

Map Element to string symbols.