reconcile_nucleus

qcelemental.molparse.reconcile_nucleus(A=None, Z=None, E=None, mass=None, real=None, label=None, speclabel=True, nonphysical=False, mtol=0.001, verbose=1)

Forms consistent set of nucleus descriptors from all information from arguments, supplemented by the periodic table. At the least, must provide element identity somehow. Defaults to most-abundant isotope.

Parameters:

• A (Optional[int]) – Mass number, number of protons and neutrons.

• Z (Optional[int]) – Atomic number, number of protons.

• E (Optional[str]) – Element symbol from periodic table.

• mass (Optional[float]) – Atomic mass [u].

• real (Optional[bool]) – Whether real or ghost/absent.

• label (Optional[str]) – Atom label according to qcelemental.molparse.regex.NUCLEUS.

• speclabel (bool) – If True, interpret label as potentially full nucleus spec including ghosting, isotope, mass, tagging information, e.g., @13C_mine or He4@4.01. If False, interpret label as only the user/tagging extension to nucleus label, e.g. _mine or 4 in the previous examples.

• nonphysical (bool) – When True, turns off sanity checking that prevents periodic table violations (e.g, light uranium: 1U@1.007).

• mtol (float) – How different mass can be from a known nuclide mass and still merit the mass number assignment. Note that for elements dominated by a single isotope, the default may not be tight enough to prevent standard atomic weight (abundance-average of isotopes) from being labeled as the dominant isotope for A.

• verbose (int) – Quantity of printing.

Returns:

A, Z, E, mass, real, userlabel – mass number, unless clues don’t point to a known nuclide, in which case -1. atomic number. element symbol, capitalized. mass value [u]. real/ghost. user portion of label if present, else ‘’.

Return type:

int, int, str, float, bool, str

Raises:

• qcelemental.NotAnElementError –

• qcelemental.ValidationError –

Examples

>>> reconcile_nucleus(E='co')
>>> reconcile_nucleus(Z=27)
>>> reconcile_nucleus(A=59, Z=27)
>>> reconcile_nucleus(E='cO', mass=58.933195048)
>>> reconcile_nucleus(A=59, Z=27, E='CO')
>>> reconcile_nucleus(A=59, E='cO', mass=58.933195048)
>>> reconcile_nucleus(label='co')
>>> reconcile_nucleus(label='59co')
>>> reconcile_nucleus(label='co@58.933195048')
>>> reconcile_nucleus(A=59, Z=27, E='cO', mass=58.933195048, label='co@58.933195048')
>>> reconcile_nucleus(A=59, Z=27, E='cO', mass=58.933195048, label='27@58.933195048')
>>> reconcile_nucleus(label='27')
59, 27, 'Co', 58.933195048, True, ''

>>> reconcile_nucleus(label='co_miNe')
>>> reconcile_nucleus(label='co_mIne@58.933195048')
59, 27, 'Co', 58.933195048, True, '_mine'

>>> reconcile_nucleus(E='cO', mass=58.933)
>>> reconcile_nucleus(label='cO@58.933')
59, 27, 'Co', 58.933, True, ''
>>> assert 59, 27, 'Co', 58.933, True, '' == reconcile_nucleus(E='cO', mass=58.933, mtol=1.e-4))
AssertionError

>>> reconcile_nucleus(E='Co', A=60)
>>> reconcile_nucleus(Z=27, A=60, real=True)
>>> reconcile_nucleus(E='Co', A=60)
>>> reconcile_nucleus(Z=27, mass=59.933817059)
>>> reconcile_nucleus(A=60, Z=27, mass=59.933817059)
>>> reconcile_nucleus(label='60Co')
>>> reconcile_nucleus(label='27', mass=59.933817059)
>>> reconcile_nucleus(label='Co', mass=59.933817059)
>>> reconcile_nucleus(A=60, label='Co')
60, 27, 'Co', 59.933817059, True, ''

>>> reconcile_nucleus(E='Co', A=60, real=False))
>>> reconcile_nucleus(A=60, Z=27, mass=59.933817059, real=0))
>>> reconcile_nucleus(label='@60Co'))
>>> reconcile_nucleus(label='Gh(27)', mass=59.933817059))
>>> reconcile_nucleus(label='@Co', mass=59.933817059))
>>> reconcile_nucleus(A=60, label='Gh(Co)'))
60, 27, 'Co', 59.933817059, False, ''

>>> reconcile_nucleus(Z=27, mass=200, nonphysical=True)
60, 27, 'Co', 200.00000000, True, ''

>>> reconcile_nucleus(mass=60.6, Z=27)
>>> reconcile_nucleus(mass=60.6, E='Co')
>>> reconcile_nucleus(mass=60.6, label='27')
>>> reconcile_nucleus(label='Co@60.6')
-1, 27, 'Co', 60.6, True, ''

>>> reconcile_nucleus(mass=60.6, Z=27, A=61))
>>> reconcile_nucleus(A=80, Z=27)
>>> reconcile_nucleus(Z=27, mass=200)
>>> reconcile_nucleus(Z=27, mass=-200, nonphysical=True)
>>> reconcile_nucleus(Z=-27, mass=200, nonphysical=True)
>>> reconcile_nucleus(Z=1, label='he')
>>> reconcile_nucleus(A=4, label='3he')
>>> reconcile_nucleus(label='@U', real=True)
>>> reconcile_nucleus(label='U', real=False)
ValidationError