qmworks.plams.tools.utils.PeriodicTable Class Reference

Inheritance diagram for qmworks.plams.tools.utils.PeriodicTable:

Collaboration diagram for qmworks.plams.tools.utils.PeriodicTable:

Public Member Functions
def	__init__ (self)
def	get_atomic_number (cls, symbol)
def	get_symbol (cls, atnum)
def	get_mass (cls, arg)
def	get_radius (cls, arg)
def	get_connectors (cls, arg)

Static Public Attributes
list	data = [None] * 113
dictionary	symtonum = {d[0]:i for i,d in enumerate(data)}

Detailed Description

Singleton class for periodic table of elements.

For each element the following properties are stores: atomic symbol, atomic mass, atomic radius and number of connectors.

Atomic mass is, strictly speaking, atomic weight, as present in Mathematica's ElementData function.

Atomic radius and number of connectors are used by :meth:`~scm.plams.basemol.Molecule.guess_bonds`. Note that values or radii are neither atomic radii nor covalent radii. They are someway "emprically optimized" for bond guessing algorithm.

.. note::

    This class is visible in the main namespace as both ``PeriodicTable`` and ``PT``.

Member Function Documentation

get_atomic_number()

def qmworks.plams.tools.utils.PeriodicTable.get_atomic_number	(		cls,
			symbol
	)

Convert atomic symbol to atomic number.

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get_connectors()

def qmworks.plams.tools.utils.PeriodicTable.get_connectors	(		cls,
			arg
	)

Convert atomic symbol or atomic number to number of connectors.

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get_mass()

def qmworks.plams.tools.utils.PeriodicTable.get_mass	(		cls,
			arg
	)

Convert atomic symbol or atomic number to atomic mass.

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get_radius()

def qmworks.plams.tools.utils.PeriodicTable.get_radius	(		cls,
			arg
	)

Convert atomic symbol or atomic number to radius.

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get_symbol()

def qmworks.plams.tools.utils.PeriodicTable.get_symbol	(		cls,
			atnum
	)

Convert atomic number to atomic symbol.

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

• /home/docs/checkouts/readthedocs.org/user_builds/pyfragdocument/checkouts/latest/qmworks/plams/tools/utils.py