"""Shared utilities: unit registry and species name/InChI lookup tables.
.. moduleauthor:: Kyle Niemeyer <kyle.niemeyer@gmail.com>
"""
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]))
