def test_nanprod(self):
# Testing a 1D array
mag_1d = np.array([5., 6., np.nan])
speeds_1d = Quantity.from_units(mag=mag_1d, units='m/s')
units_1d = speeds_1d.units
expected_nanprod_1d = Quantity._from_qty(mag=np.nanprod(mag_1d),
units=units_1d*len(mag_1d))
self.assertEqual(expected_nanprod_1d, np.nanprod(speeds_1d))
# Testing a 2D array
mag_2d = np.array([[5., 6.], [7., np.nan]])
speeds_2d = Quantity.from_units(mag=mag_2d, units='m/s')
units_2d = speeds_2d.units
# Axis not specified
expected_nanprod_2d = Quantity._from_qty(mag=np.nanprod(mag_2d),
units=units_2d*mag_2d.size)
self.assertEqual(expected_nanprod_2d, np.nanprod(speeds_2d))
# Axis = 0
axis = 0
expected_nanprod_2d = Quantity._from_qty(mag=np.nanprod(mag_2d, axis=axis),
units=units_2d*mag_2d.shape[1])
np.testing.assert_array_equal(expected_nanprod_2d,
np.nanprod(speeds_2d, axis=axis))
# Axis = 1
axis = 1
expected_nanprod_2d = Quantity._from_qty(mag=np.nanprod(mag_2d, axis=axis),
units=units_2d*mag_2d.shape[0])
np.testing.assert_array_equal(expected_nanprod_2d,
np.nanprod(speeds_2d, axis=axis))
def test_nancumsum(self):
# Testing a 1D array
mag_1d = np.array([5., np.nan])
speeds_1d = Quantity.from_units(mag=mag_1d, units='m/s')
units_1d = speeds_1d.units
expected_nancumsum_1d = Quantity._from_qty(mag=np.nancumsum(mag_1d),
units=units_1d)
np.testing.assert_array_equal(expected_nancumsum_1d,
np.nancumsum(speeds_1d))
# Testing a 2D array
mag_2d = np.array([[5., 6.], [7., np.nan]])
speeds_2d = Quantity.from_units(mag=mag_2d, units='m/s')
units_2d = speeds_2d.units
# Axis not specified
expected_nancumsum_2d = Quantity._from_qty(mag=np.nancumsum(mag_2d),
units=units_2d)
np.testing.assert_array_equal(expected_nancumsum_2d,
np.nancumsum(speeds_2d))
# Axis = 0
axis = 0
expected_nancumsum_2d = Quantity._from_qty(mag=np.nancumsum(mag_2d, axis=axis),
units=units_2d)
np.testing.assert_array_equal(expected_nancumsum_2d,
np.nancumsum(speeds_2d, axis=axis))
# Axis = 1
axis = 1
expected_nancumsum_2d = Quantity._from_qty(mag=np.nancumsum(mag_2d, axis=axis),
units=units_2d)
np.testing.assert_array_equal(expected_nancumsum_2d,
np.nancumsum(speeds_2d, axis=axis))
def test_from_units(self):
self.assertEqual(Quantity.from_units(mag=self.mag1, units='m/s'),
self.vel1)
self.assertEqual(Quantity.from_units(mag=self.mag1, units='m s-1'),
self.vel1)
self.assertEqual(Quantity.from_units(mag=self.mag1, units='m s^-1'),
self.vel1)
self.assertEqual(Quantity.from_units(mag=self.accel1.mag, units='m/s2'),
self.accel1)
def test_debye_to_einstein(self):
debye_temp = Quantity.from_units(200., 'K')
einstein_temp = Quantity.from_units(
self.ans.at['test_debye_to_einstein', 0], 'K')
# Check that func works with floats
self.assertAlmostEqual(c.debye_to_einstein(debye_temp('K')),
einstein_temp('K'))
# Check that func works with Quantity objects
self.assertAlmostEqual(c.debye_to_einstein(debye_temp),
einstein_temp)
def test_einstein_to_debye(self):
einstein_temp = Quantity.from_units(161., 'K')
debye_temp = Quantity.from_units(
self.ans.at['test_einstein_to_debye', 0], 'K')
# Check that func works with floats
self.assertAlmostEqual(c.einstein_to_debye(einstein_temp('K')),
debye_temp('K'))
# Check that func works with Quantity objects
self.assertAlmostEqual(c.einstein_to_debye(einstein_temp),
debye_temp)
def test_energy_to_temp(self):
E = Quantity.from_units(0.1, 'eV')
temp = Quantity.from_units(self.ans.at['test_energy_to_temp', 0], 'K')
# Check that Quantity objects work
self.assertAlmostEqual(c.energy_to_temp(E), temp('K'))
# Check that inputted floats work
self.assertAlmostEqual(c.energy_to_temp(E('J')), temp('K'))
self.assertAlmostEqual(c.energy_to_temp(E('eV'), units_in='eV'),
temp('K'))
self.assertAlmostEqual(c.energy_to_temp(E, units_out='oC'),
temp('oC'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.energy_to_temp(E, return_quantity=True), temp)
def test_energy_to_freq(self):
E = Quantity.from_units(0.1, 'eV')
freq = Quantity.from_units(self.ans.at['test_energy_to_freq', 0], 'Hz')
# Check that Quantity objects work
self.assertAlmostEqual(c.energy_to_freq(E), freq('Hz'))
# Check that inputted floats work
self.assertAlmostEqual(c.energy_to_freq(E('J')), freq('Hz'))
self.assertAlmostEqual(c.energy_to_freq(E('eV'), units_in='eV'),
freq('Hz'))
self.assertAlmostEqual(c.energy_to_freq(E, units_out='min-1'),
freq('min-1'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.energy_to_freq(E, return_quantity=True), freq)
def test_inertia_to_temp(self):
inertia = Quantity.from_units(3.5E-49, 'kg m2')
temp = Quantity.from_units(self.ans.at['test_inertia_to_temp', 0], 'K')
# Check that Quantity objects work
self.assertAlmostEqual(c.inertia_to_temp(inertia), temp('K'), places=6)
# Check that inputted floats work
self.assertAlmostEqual(c.inertia_to_temp(inertia('kg m2')), temp('K'),
places=6)
self.assertAlmostEqual(
c.inertia_to_temp(inertia('g cm2'), units_in='g cm2'),
temp('K'), places=6)
self.assertAlmostEqual(c.inertia_to_temp(inertia, units_out='oC'),
temp('oC'), places=6)
def test_freq_to_temp(self):
freq = Quantity.from_units(2.4e13, 'Hz')
temp = Quantity.from_units(self.ans.at['test_freq_to_temp', 0], 'K')
# Check that Quantity objects work
self.assertAlmostEqual(c.freq_to_temp(freq), temp('K'))
# Check that inputted floats work
self.assertAlmostEqual(c.freq_to_temp(freq('Hz')), temp('K'))
self.assertAlmostEqual(
c.freq_to_temp(freq('min-1'), units_in='min-1'), temp('K'))
self.assertAlmostEqual(
c.freq_to_temp(freq, units_out='oC'), temp('oC'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.freq_to_temp(freq, return_quantity=True), temp)
def test_freq_to_energy(self):
freq = Quantity.from_units(2.4e13, 'Hz')
E = Quantity.from_units(self.ans.at['test_freq_to_energy', 0], 'J')
# Check that Quantity objects work
self.assertAlmostEqual(c.freq_to_energy(freq), E('J'))
# Check that inputted floats work
self.assertAlmostEqual(c.freq_to_energy(freq('Hz')), E('J'))
self.assertAlmostEqual(
c.freq_to_energy(freq('min-1'), units_in='min-1'), E('J'))
self.assertAlmostEqual(
c.freq_to_energy(freq, units_out='eV'), E('eV'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.freq_to_energy(freq, return_quantity=True), E)
def test_temp_to_energy(self):
temp = Quantity.from_units(1150., 'K')
E = Quantity.from_units(self.ans.at['test_temp_to_energy', 0], 'J')
# Check that Quantity objects work
self.assertAlmostEqual(c.temp_to_energy(temp), E('J'))
# Check that inputted floats work
self.assertAlmostEqual(c.temp_to_energy(temp('K')), E('J'))
self.assertAlmostEqual(c.temp_to_energy(temp('oC'), units_in='oC'),
E('J'))
self.assertAlmostEqual(c.temp_to_energy(temp, units_out='eV'),
E('eV'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.temp_to_energy(temp, return_quantity=True),
E)
def convert_unit(num=None, initial=None, final=None):
"""Converts units between two unit sets
Parameters
----------
num : float, optional
Number to convert. If not specified, will return the appropriate
conversion factor. Default is 0 for temperature-based units, 1
otherwise.
initial : str
Units that num is currently in. Different units must be sparated by
a ' ' or '/'. Supports powers as numbers after units. e.g. 'cm/s2',
'cm s-2', or 'cm s^-2'.
final : str
Units you would like num to be in. Different units must be sparated
by a ' ' or '/'. Supports powers as numbers after units. e.g.
'cm/s2', 'cm s-2', or 'cm s^-2'.
Returns
-------
conversion_num : float
num in the appropriate units
Raises
------
ValueError
If unit types are not consistent or not supported
"""
if initial in _temp_units and final in _temp_units:
if num is None:
num = 0.
return convert_temp(num=num, initial=initial, final=final)
else:
if num is None:
num = 1.
in_qty = Quantity.from_units(mag=num, units=initial)
return in_qty(final)
def test_temp_to_freq(self):
temp = Quantity.from_units(1150., 'K')
freq = Quantity.from_units(
self.ans.at['test_temp_to_freq', 0], 'Hz')
# Check that Quantity objects work
self.assertAlmostEqual(c.temp_to_freq(temp), freq('Hz'))
# Check that inputted floats work
self.assertAlmostEqual(c.temp_to_freq(temp('K')),
freq('Hz'))
self.assertAlmostEqual(
c.temp_to_freq(temp('oC'), units_in='oC'),
freq('Hz'))
self.assertAlmostEqual(c.temp_to_freq(temp, units_out='min-1'),
freq('min-1'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.temp_to_freq(temp, return_quantity=True),
freq)
def test_freq_to_wavenumber(self):
freq = Quantity.from_units(2.4e13, 'Hz')
wavenumber = Quantity.from_units(
self.ans.at['test_freq_to_wavenumber', 0], 'cm-1')
# Check that Quantity objects work
self.assertAlmostEqual(c.freq_to_wavenumber(freq), wavenumber('cm-1'))
# Check that inputted floats work
self.assertAlmostEqual(c.freq_to_wavenumber(freq('Hz')),
wavenumber('cm-1'))
self.assertAlmostEqual(
c.freq_to_wavenumber(freq('min-1'), units_in='min-1'),
wavenumber('cm-1'))
self.assertAlmostEqual(c.freq_to_wavenumber(freq, units_out='m-1'),
wavenumber('m-1'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.freq_to_wavenumber(freq, return_quantity=True),
wavenumber)
def test_energy_to_wavenumber(self):
E = Quantity.from_units(0.1, 'eV')
wavenumber = Quantity.from_units(
self.ans.at['test_energy_to_wavenumber', 0], 'cm-1')
# Check that Quantity objects work
self.assertAlmostEqual(c.energy_to_wavenumber(E),
wavenumber('cm-1'))
# Check that inputted floats work
self.assertAlmostEqual(c.energy_to_wavenumber(E('J')),
wavenumber('cm-1'))
self.assertAlmostEqual(c.energy_to_wavenumber(E('eV'), units_in='eV'),
wavenumber('cm-1'))
self.assertAlmostEqual(c.energy_to_wavenumber(E, units_out='m-1'),
wavenumber('m-1'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.energy_to_wavenumber(E, return_quantity=True),
wavenumber)
def test_wavenumber_to_freq(self):
wavenumber = Quantity.from_units(800., 'cm-1')
freq = Quantity.from_units(
self.ans.at['test_wavenumber_to_freq', 0], 'Hz')
# Check that Quantity objects work
self.assertAlmostEqual(c.wavenumber_to_freq(wavenumber), freq('Hz'))
# Check that inputted floats work
self.assertAlmostEqual(c.wavenumber_to_freq(wavenumber('cm-1')),
freq('Hz'))
self.assertAlmostEqual(
c.wavenumber_to_freq(wavenumber('m-1'), units_in='m-1'),
freq('Hz'))
self.assertAlmostEqual(
c.wavenumber_to_freq(wavenumber, units_out='min-1'),
freq('min-1'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.wavenumber_to_freq(wavenumber, return_quantity=True),
freq)
def test_wavenumber_to_energy(self):
wavenumber = Quantity.from_units(800., 'cm-1')
energy = Quantity.from_units(
self.ans.at['test_wavenumber_to_energy', 0], 'J')
# Check that Quantity objects work
self.assertAlmostEqual(c.wavenumber_to_energy(wavenumber), energy('J'))
# Check that inputted floats work
self.assertAlmostEqual(c.wavenumber_to_energy(wavenumber('cm-1')),
energy('J'))
self.assertAlmostEqual(
c.wavenumber_to_energy(wavenumber('m-1'), units_in='m-1'),
energy('J'))
self.assertAlmostEqual(
c.wavenumber_to_energy(wavenumber, units_out='eV'),
energy('eV'))
# Check if successfully outputs Quantity objects
self.assertEqual(c.wavenumber_to_energy(wavenumber, return_quantity=True),
energy)
def test_wavenumber_to_inertia(self):
wavenumber = Quantity.from_units(800., 'cm-1')
inertia = Quantity.from_units(
self.ans.at['test_wavenumber_to_inertia', 0], 'kg m2')
# Check that Quantity objects work
self.assertAlmostEqual(c.wavenumber_to_inertia(wavenumber),
inertia('kg m2'))
# Check that inputted floats work
self.assertAlmostEqual(c.wavenumber_to_inertia(wavenumber('cm-1')),
inertia('kg m2'))
self.assertAlmostEqual(
c.wavenumber_to_inertia(wavenumber('m-1'), units_in='m-1'),
inertia('kg m2'))
self.assertAlmostEqual(c.wavenumber_to_inertia(wavenumber, units_out='g cm2'),
inertia('g cm2'))
# Check if successfully outputs Quantity objects
self.assertAlmostEqual(
c.wavenumber_to_inertia(wavenumber, return_quantity=True),
inertia)
def test_temp_to_wavenumber(self):
temp = Quantity.from_units(1150., 'K')
wavenumber = Quantity.from_units(
self.ans.at['test_temp_to_wavenumber', 0], 'cm-1')
# Check that Quantity objects work
self.assertAlmostEqual(c.temp_to_wavenumber(temp), wavenumber('cm-1'))
# Check that inputted floats work
self.assertAlmostEqual(c.temp_to_wavenumber(temp('K')),
wavenumber('cm-1'))
self.assertAlmostEqual(
c.temp_to_wavenumber(temp('oC'), units_in='oC'),
wavenumber('cm-1'))
self.assertAlmostEqual(c.temp_to_wavenumber(temp, units_out='m-1'),
wavenumber('m-1'))
# Check if successfully outputs Quantity objects
# Unsure why but Quantity objects were not compatible despite magnitude
# and units agreeing. Separating tests
wavenumber_out = c.temp_to_wavenumber(temp, return_quantity=True)
self.assertAlmostEqual(wavenumber_out.mag, wavenumber.mag)
self.assertEqual(wavenumber_out.units, wavenumber.units)
def interp(x, xp, fp, **kwargs):
xp_out = _return_quantity(quantity=xp,
return_quantity=False,
units_out=x.units_str)
fp_out = _return_quantity(quantity=fp,
return_quantity=False,
units_out=None)
try:
fp_units = fp.units
except AttributeError:
fp_units = ''
return Qty.from_units(units=fp_units,
mag=np.interp(x.mag, xp=xp, fp=fp_out, **kwargs))
# -*- coding: utf-8 -*- """ vunits.constants Contains universal constants for catalysis research. """ import numpy as np from vunits.db import _temp_units from vunits.quantity import Quantity, _force_get_quantity R = Quantity.from_units(mag=8.3144598, units='J/mol/K') r""":class:`~vunits.quantity.Quantity`: Molar (univeral or ideal) gas constant. **SI Value**: 8.3144598 J/mol/K **Dimensions**: :ref:`energy <energy_table>`/:ref:`amount <amount_table>`/ :ref:`temperature <temp_table>` or equivalent quantities. """ h = Quantity.from_units(mag=6.626070040e-34, units='J s') r""":class:`~vunits.quantity.Quantity`: Planck's constant. **SI Value**: 6.626070040e-34 J s. **Dimensions**: :ref:`energy <energy_table>`/:ref:`time <time_table>` or equivalent quantities.""" h_bar = h / 2. / np.pi r""":class:`~vunits.quantity.Quantity`: Planck's constant divided by 2\ :math:`\pi`\ .
