Element Class Reference

An Element represents a chemical element. More...

Inheritance diagram for Element:

Public Member Functions
def	__init__
	Create a new element. More...
def	atomic_number
def	name
def	symbol
def	mass
def	__str__
def	__repr__

Static Public Member Functions
def	getBySymbol
	Get the Element with a particular chemical symbol. More...
def	getByAtomicNumber
def	getByMass
	Get the element whose mass is CLOSEST to the requested mass. More...

Detailed Description

An Element represents a chemical element.

The simtk.openmm.app.element module contains objects for all the standard chemical elements, such as element.hydrogen or element.carbon. You can also call the static method Element.getBySymbol() to look up the Element with a particular chemical symbol.

Element objects should be considered immutable

Constructor & Destructor Documentation

def __init__	(		self,
			number,
			name,
			symbol,
			mass
	)

Create a new element.

number (int) The atomic number of the element name (string) The name of the element symbol (string) The chemical symbol of the element mass (float) The atomic mass of the element

References Element._atomic_number, Element._mass, Element._name, and Element._symbol.

Member Function Documentation

def __repr__

(

self

)

References Element.name(), ForceField._TemplateData.name, Residue.name, ForceField._TemplateAtomData.name, Atom.name, Modeller._ResidueData.name, and Modeller._Hydrogen.name.

def __str__

(

self

)

References Element.name(), ForceField._TemplateData.name, Residue.name, ForceField._TemplateAtomData.name, Atom.name, Modeller._ResidueData.name, and Modeller._Hydrogen.name.

def atomic_number

(

self

)

References Element._atomic_number.

def getByAtomicNumber (   atomic_number )

static

def getByMass (   mass )

static

Get the element whose mass is CLOSEST to the requested mass.

This method should not be used for repartitioned masses

Parameters

mass : float or Quantity Mass of the atom to find the element for. Units assumed to be daltons if not specified

Returns

element : Element The element whose atomic mass is closest to the input mass

def getBySymbol (   symbol )

static

Get the Element with a particular chemical symbol.

def mass

(

self

)

References Element._mass.

def name

(

self

)

References Element._name.

Referenced by Element.__repr__(), Element.__str__(), Modeller.addSolvent(), and ForceField.registerScript().

def symbol

(

self

)

References Element._symbol.

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

• element.py