qmworks.plams.tools.utils.Units Class Reference

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

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

Public Member Functions
def	__init__ (self)
def	conversion_ratio (cls, inp, out)
def	convert (cls, value, inp, out)

Static Public Attributes
dictionary	constants = {}
list	dicts = []
dictionary	distance = {}
dictionary	energy = {}
dictionary	angle = {}
dictionary	dipole = {}

Detailed Description

Singleton class for units converter.

All values are based on `2014 CODATA recommended values <http://physics.nist.gov/cuu/Constants>`_.

The following constants and units are supported:
    *   constants:

        -   ``speed_of_light`` (also ``c``)
        -   ``elementary_charge`` (also ``e`` and ``electron_charge``)
        -   ``avogadro_constant`` (also ``NA``)
        -   ``bohr_radius``

    *   distance:

        -   ``Angstrom``, ``angstrom``, ``A``
        -   ``bohr``, ``a0``, ``au``
        -   ``nm``
        -   ``pm``

    *   angle:

        -    ``degree``, ``deg``,
        -    ``radian``, ``rad``,
        -    ``grad``
        -    ``circle``

    *   energy:

        -   ``au``, ``hartree``, ``Hartree``
        -   ``ev``, ``eV``
        -   ``kcal/mol``
        -   ``kJ/mol``
        -   ``cm^-1``

    *   dipole moment:

        -   ``au``
        -   ``Cm``
        -   ``D``, ``Debye``, ``debye``

Example::

    >>> print(Units.constants['speed_of_light'])
    299792458
    >>> print(Units.constants['e'])
    1.6021766208e-19
    >>> print(Units.convert(123, 'angstrom', 'bohr'))
    232.436313431
    >>> print(Units.convert(23.32, 'kJ/mol', 'kcal/mol'))
    5.57361376673
    >>> print(Units.conversion_ratio('kcal/mol', 'kJ/mol'))
    4.184

Member Function Documentation

conversion_ratio()

def qmworks.plams.tools.utils.Units.conversion_ratio	(		cls,
			inp,
			out
	)

Return conversion ratio from unit *inp* to *out*.

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convert()

def qmworks.plams.tools.utils.Units.convert	(		cls,
			value,
			inp,
			out
	)

Convert *value* from unit *inp* to *out*. *value* has to be either a single number or a container (list, tuple etc.) containing only numbers. In this case container of the same type and length is returned.

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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