"""
.. moduleauthor:: Kyle Niemeyer <kyle.niemeyer@gmail.com>
"""
from __future__ import print_function
import pint
units = pint.UnitRegistry()
units.define('cm3 = centimeter**3')
get_temp_unit = {'K': 'kelvin',
'C': 'degC',
'F': 'degF',
'R': 'degR'
}
# Unique InChI identifier for species
SPEC_KEY = {'1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3': 'nC7H16',
'1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3': 'iC8H18',
'1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3': 'C6H5CH3',
'1S/C2H6O/c1-2-3/h3H,2H2,1H3': 'C2H5OH',
'1S/O2/c1-2': 'O2',
'1S/N2/c1-2': 'N2',
'1S/Ar': 'Ar',
'1S/He': 'He',
'1S/CO2/c2-1-3': 'CO2',
'1S/H2/h1H': 'H2',
'1S/H2O/h1H2': 'H2O',
}
SPEC_KEY_REV = {'nC7H16': '1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3',
'iC8H18': '1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3',
'C6H5CH3': '1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3',
'C2H5OH': '1S/C2H6O/c1-2-3/h3H,2H2,1H3',
'O2': '1S/O2/c1-2',
'N2': '1S/N2/c1-2',
'Ar': '1S/Ar',
'He': '1S/He',
'CO2': '1S/CO2/c2-1-3',
'H2': '1S/H2/h1H',
'H2O': '1S/H2O/h1H2',
}
SPEC_NAMES = {'nC7H16': 'n-heptane',
'iC8H18': 'isooctane',
'C6H5CH3': 'toluene',
'C2H5OH': 'ethanol',
'O2': 'oxygen',
'N2': 'nitrogen',
'Ar': 'argon',
'He': 'helium',
'CO2': 'carbon dioxide',
'H2': 'hydrogen',
'H2O': 'water',
}
[docs]def print_species_names():
"""Print species names, internal short name, and InChI identifiers."""
len_longest = max([len(sp) for sp in SPEC_NAMES.values()])
header = '{:<{}s} Short name\tInChI key'.format('Species name', len_longest)
print(header)
print('-' * len(header.expandtabs()))
for spec in SPEC_KEY_REV.items():
print('{:<{}s} {:10}\t{}'.format(SPEC_NAMES[spec[0]], len_longest,
spec[0], spec[1])
)
