class TestNASA(unittest.TestCase):
"""
Contains unit tests of the MultiNASA class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.coeffs_low = [
4.03055, -0.00214171, 4.90611e-05, -5.99027e-08, 2.38945e-11,
-11257.6, 3.5613
]
self.coeffs_high = [
-0.307954, 0.0245269, -1.2413e-05, 3.07724e-09, -3.01467e-13,
-10693, 22.628
]
self.Tmin = 300.
self.Tmax = 3000.
self.Tint = 650.73
self.E0 = -782292. # J/mol.
self.comment = "C2H6"
self.nasa = NASA(
polynomials=[
NASAPolynomial(coeffs=self.coeffs_low,
Tmin=(self.Tmin, "K"),
Tmax=(self.Tint, "K")),
NASAPolynomial(coeffs=self.coeffs_high,
Tmin=(self.Tint, "K"),
Tmax=(self.Tmax, "K")),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
E0=(self.E0, "J/mol"),
comment=self.comment,
)
def tearDown(self):
"""
Reset the database & liquid parameters for solution
"""
import rmgpy.data.rmg
rmgpy.data.rmg.database = None
from rmgpy.rmg.model import Species as DifferentSpecies
DifferentSpecies.solventData = None
DifferentSpecies.solventName = None
DifferentSpecies.solventStructure = None
DifferentSpecies.solventViscosity = None
def test_polyLow(self):
"""
Test that the NASA low-temperature polynomial was properly set.
"""
self.assertEqual(len(self.nasa.poly1.coeffs), len(self.coeffs_low))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, self.coeffs_low):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value_si, self.Tmin)
self.assertEqual(self.nasa.poly1.Tmax.value_si, self.Tint)
def test_polyHigh(self):
"""
Test that the NASA high-temperature polynomial was properly set.
"""
self.assertEqual(len(self.nasa.poly2.coeffs), len(self.coeffs_high))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, self.coeffs_high):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value_si, self.Tint)
self.assertEqual(self.nasa.poly2.Tmax.value_si, self.Tmax)
def test_Tmin(self):
"""
Test that the NASA Tmin property was properly set.
"""
self.assertAlmostEqual(
self.nasa.Tmin.value_si / self.Tmin, 1.0, 6,
'{0} != {1} within 6 places'.format(self.nasa.Tmin, self.Tmin))
def test_Tmax(self):
"""
Test that the NASA Tmax property was properly set.
"""
self.assertAlmostEqual(
self.nasa.Tmax.value_si / self.Tmax, 1.0, 6,
'{0} != {1} within 6 places'.format(self.nasa.Tmax, self.Tmax))
def test_E0(self):
"""
Test that the NASA E0 property was properly set.
"""
self.assertAlmostEqual(
self.nasa.E0.value_si / self.E0, 1.0, 6,
'{0} != {1} within 6 places'.format(self.nasa.Tmax, self.Tmax))
def test_Comment(self):
"""
Test that the NASA comment property was properly set.
"""
self.assertEqual(self.nasa.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the NASA.isTemperatureValid() method.
"""
Tdata = [200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000]
validdata = [
False, True, True, True, True, True, True, True, True, True
]
for T, valid in zip(Tdata, validdata):
valid0 = self.nasa.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_getHeatCapacity(self):
"""
Test the NASA.getHeatCapacity() method.
"""
Tlist = numpy.array(
[400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Cpexplist = numpy.array([
7.80157, 10.5653, 12.8213, 14.5817, 15.9420, 16.9861, 17.78645,
18.4041, 18.8883
]) * constants.R
for T, Cpexp in zip(Tlist, Cpexplist):
Cpact = self.nasa.getHeatCapacity(T)
self.assertAlmostEqual(Cpexp / Cpact, 1.0, 4,
'{0} != {1}'.format(Cpexp, Cpact))
def test_getEnthalpy(self):
"""
Test the NASA.getEnthalpy() method.
"""
Tlist = numpy.array(
[400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Hexplist = numpy.array([
-22.7613, -12.1027, -6.14236, -2.16615, 0.743456, 2.99256, 4.79397,
6.27334, 7.51156
]) * constants.R * Tlist
for T, Hexp in zip(Tlist, Hexplist):
Hact = self.nasa.getEnthalpy(T)
self.assertAlmostEqual(Hexp / Hact, 1.0, 3,
'{0} != {1}'.format(Hexp, Hact))
def test_getEntropy(self):
"""
Test the NASA.getEntropy() method.
"""
Tlist = numpy.array(
[400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Sexplist = numpy.array([
29.6534, 33.3516, 36.7131, 39.7715, 42.5557, 45.0952, 47.4179,
49.5501, 51.5152
]) * constants.R
for T, Sexp in zip(Tlist, Sexplist):
Sact = self.nasa.getEntropy(T)
self.assertAlmostEqual(Sexp / Sact, 1.0, 4,
'{0} != {1}'.format(Sexp, Sact))
def test_getFreeEnergy(self):
"""
Test the NASA.getFreeEnergy() method.
"""
Tlist = numpy.array(
[400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
for T in Tlist:
Gexp = self.nasa.getEnthalpy(T) - T * self.nasa.getEntropy(T)
Gact = self.nasa.getFreeEnergy(T)
self.assertAlmostEqual(Gexp / Gact, 1.0, 4,
'{0} != {1}'.format(Gexp, Gact))
def test_pickle(self):
"""
Test that a NASA object can be pickled and unpickled with no loss of
information.
"""
import cPickle
nasa = cPickle.loads(cPickle.dumps(self.nasa))
self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value, nasa.poly1.Tmin.value)
self.assertEqual(self.nasa.poly1.Tmin.units, nasa.poly1.Tmin.units)
self.assertEqual(self.nasa.poly1.Tmax.value, nasa.poly1.Tmax.value)
self.assertEqual(self.nasa.poly1.Tmax.units, nasa.poly1.Tmax.units)
self.assertEqual(self.nasa.poly1.comment, nasa.poly1.comment)
self.assertEqual(len(self.nasa.poly2.coeffs), len(nasa.poly2.coeffs))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, nasa.poly2.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value, nasa.poly2.Tmin.value)
self.assertEqual(self.nasa.poly2.Tmin.units, nasa.poly2.Tmin.units)
self.assertEqual(self.nasa.poly2.Tmax.value, nasa.poly2.Tmax.value)
self.assertEqual(self.nasa.poly2.Tmax.units, nasa.poly2.Tmax.units)
self.assertEqual(self.nasa.poly2.comment, nasa.poly2.comment)
self.assertEqual(self.nasa.Tmin.value, nasa.Tmin.value)
self.assertEqual(self.nasa.Tmin.units, nasa.Tmin.units)
self.assertEqual(self.nasa.Tmax.value, nasa.Tmax.value)
self.assertEqual(self.nasa.Tmax.units, nasa.Tmax.units)
self.assertEqual(self.nasa.E0.value, nasa.E0.value)
self.assertEqual(self.nasa.E0.units, nasa.E0.units)
self.assertEqual(self.nasa.comment, nasa.comment)
def test_repr(self):
"""
Test that a NASA object can be reconstructed from its repr() output
with no loss of information.
"""
nasa = None
exec('nasa = {0!r}'.format(self.nasa))
self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value, nasa.poly1.Tmin.value)
self.assertEqual(self.nasa.poly1.Tmin.units, nasa.poly1.Tmin.units)
self.assertEqual(self.nasa.poly1.Tmax.value, nasa.poly1.Tmax.value)
self.assertEqual(self.nasa.poly1.Tmax.units, nasa.poly1.Tmax.units)
self.assertEqual(self.nasa.poly1.comment, nasa.poly1.comment)
self.assertEqual(len(self.nasa.poly2.coeffs), len(nasa.poly2.coeffs))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, nasa.poly2.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value, nasa.poly2.Tmin.value)
self.assertEqual(self.nasa.poly2.Tmin.units, nasa.poly2.Tmin.units)
self.assertEqual(self.nasa.poly2.Tmax.value, nasa.poly2.Tmax.value)
self.assertEqual(self.nasa.poly2.Tmax.units, nasa.poly2.Tmax.units)
self.assertEqual(self.nasa.poly2.comment, nasa.poly2.comment)
self.assertEqual(self.nasa.Tmin.value, nasa.Tmin.value)
self.assertEqual(self.nasa.Tmin.units, nasa.Tmin.units)
self.assertEqual(self.nasa.Tmax.value, nasa.Tmax.value)
self.assertEqual(self.nasa.Tmax.units, nasa.Tmax.units)
self.assertEqual(self.nasa.E0.value, nasa.E0.value)
self.assertEqual(self.nasa.E0.units, nasa.E0.units)
self.assertEqual(self.nasa.comment, nasa.comment)
def test_toCantera(self):
"""
Test that conversion to a Cantera NasaPoly2 object works
"""
nasapoly2 = self.nasa.toCantera()
# NasaPoly2 units use J/kmol rather than J/mol
self.assertAlmostEqual(self.nasa.getEnthalpy(900),
nasapoly2.h(900) / 1000, 1)
self.assertAlmostEqual(self.nasa.getEntropy(700),
nasapoly2.s(700) / 1000, 1)
def testToNASA(self):
"""
Test if the entropy computed from other thermo implementations is close to what NASA computes.
"""
from rmgpy import settings
from rmgpy.data.rmg import RMGDatabase, database
from rmgpy.species import Species
# Load databases
database = RMGDatabase()
database.loadThermo(os.path.join(settings['database.directory'],
'thermo'),
thermoLibraries=['Narayanaswamy'])
database.loadSolvation(
os.path.join(settings['database.directory'], 'solvation'))
spc = Species().fromSMILES('CC')
spc.getThermoData()
T = 1350. # not 298K!
# nasa to thermodata
nasa = spc.thermo
Snasa = nasa.getEntropy(T)
td = nasa.toThermoData()
Std = td.getEntropy(T)
self.assertAlmostEqual(Snasa, Std, -1)
self.assertEqual(td.comment, nasa.comment)
# thermodata to nasa
nasa = td.toNASA(Tmin=100.0, Tmax=5000.0, Tint=1000.0)
Snasa = nasa.getEntropy(T)
self.assertAlmostEqual(Snasa, Std, -1)
self.assertEqual(td.comment, nasa.comment)
# wilhoit to nasa
wilhoit = nasa.toWilhoit()
nasa = wilhoit.toNASA(Tmin=100.0, Tmax=5000.0, Tint=1000.0)
Snasa = nasa.getEntropy(T)
self.assertAlmostEqual(Snasa, Std, -1)
self.assertEqual(wilhoit.comment, nasa.comment)
class TestNASA(unittest.TestCase):
"""
Contains unit tests of the MultiNASA class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.coeffs_low = [
4.03055, -0.00214171, 4.90611e-05, -5.99027e-08, 2.38945e-11,
-11257.6, 3.5613
]
self.coeffs_high = [
-0.307954, 0.0245269, -1.2413e-05, 3.07724e-09, -3.01467e-13,
-10693, 22.628
]
self.Tmin = 300.
self.Tmax = 3000.
self.Tint = 650.73
self.E0 = -782292. # J/mol.
self.comment = "C2H6"
self.nasa = NASA(
polynomials=[
NASAPolynomial(coeffs=self.coeffs_low,
Tmin=(self.Tmin, "K"),
Tmax=(self.Tint, "K")),
NASAPolynomial(coeffs=self.coeffs_high,
Tmin=(self.Tint, "K"),
Tmax=(self.Tmax, "K")),
],
Tmin=(self.Tmin, "K"),
Tmax=(self.Tmax, "K"),
E0=(self.E0, "J/mol"),
comment=self.comment,
)
def test_polyLow(self):
"""
Test that the NASA low-temperature polynomial was properly set.
"""
self.assertEqual(len(self.nasa.poly1.coeffs), len(self.coeffs_low))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, self.coeffs_low):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value_si, self.Tmin)
self.assertEqual(self.nasa.poly1.Tmax.value_si, self.Tint)
def test_polyHigh(self):
"""
Test that the NASA high-temperature polynomial was properly set.
"""
self.assertEqual(len(self.nasa.poly2.coeffs), len(self.coeffs_high))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, self.coeffs_high):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value_si, self.Tint)
self.assertEqual(self.nasa.poly2.Tmax.value_si, self.Tmax)
def test_Tmin(self):
"""
Test that the NASA Tmin property was properly set.
"""
self.assertAlmostEqual(
self.nasa.Tmin.value_si / self.Tmin, 1.0, 6,
'{0} != {1} within 6 places'.format(self.nasa.Tmin, self.Tmin))
def test_Tmax(self):
"""
Test that the NASA Tmax property was properly set.
"""
self.assertAlmostEqual(
self.nasa.Tmax.value_si / self.Tmax, 1.0, 6,
'{0} != {1} within 6 places'.format(self.nasa.Tmax, self.Tmax))
def test_E0(self):
"""
Test that the NASA E0 property was properly set.
"""
self.assertAlmostEqual(
self.nasa.E0.value_si / self.E0, 1.0, 6,
'{0} != {1} within 6 places'.format(self.nasa.Tmax, self.Tmax))
def test_Comment(self):
"""
Test that the NASA comment property was properly set.
"""
self.assertEqual(self.nasa.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the NASA.isTemperatureValid() method.
"""
Tdata = [200, 400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000]
validdata = [
False, True, True, True, True, True, True, True, True, True
]
for T, valid in zip(Tdata, validdata):
valid0 = self.nasa.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_getHeatCapacity(self):
"""
Test the NASA.getHeatCapacity() method.
"""
Tlist = numpy.array(
[400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Cpexplist = numpy.array([
7.80157, 10.5653, 12.8213, 14.5817, 15.9420, 16.9861, 17.78645,
18.4041, 18.8883
]) * constants.R
for T, Cpexp in zip(Tlist, Cpexplist):
Cpact = self.nasa.getHeatCapacity(T)
self.assertAlmostEqual(Cpexp / Cpact, 1.0, 4,
'{0} != {1}'.format(Cpexp, Cpact))
def test_getEnthalpy(self):
"""
Test the NASA.getEnthalpy() method.
"""
Tlist = numpy.array(
[400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Hexplist = numpy.array([
-22.7613, -12.1027, -6.14236, -2.16615, 0.743456, 2.99256, 4.79397,
6.27334, 7.51156
]) * constants.R * Tlist
for T, Hexp in zip(Tlist, Hexplist):
Hact = self.nasa.getEnthalpy(T)
self.assertAlmostEqual(Hexp / Hact, 1.0, 3,
'{0} != {1}'.format(Hexp, Hact))
def test_getEntropy(self):
"""
Test the NASA.getEntropy() method.
"""
Tlist = numpy.array(
[400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
Sexplist = numpy.array([
29.6534, 33.3516, 36.7131, 39.7715, 42.5557, 45.0952, 47.4179,
49.5501, 51.5152
]) * constants.R
for T, Sexp in zip(Tlist, Sexplist):
Sact = self.nasa.getEntropy(T)
self.assertAlmostEqual(Sexp / Sact, 1.0, 4,
'{0} != {1}'.format(Sexp, Sact))
def test_getFreeEnergy(self):
"""
Test the NASA.getFreeEnergy() method.
"""
Tlist = numpy.array(
[400, 600, 800, 1000, 1200, 1400, 1600, 1800, 2000])
for T in Tlist:
Gexp = self.nasa.getEnthalpy(T) - T * self.nasa.getEntropy(T)
Gact = self.nasa.getFreeEnergy(T)
self.assertAlmostEqual(Gexp / Gact, 1.0, 4,
'{0} != {1}'.format(Gexp, Gact))
def test_pickle(self):
"""
Test that a NASA object can be pickled and unpickled with no loss of
information.
"""
import cPickle
nasa = cPickle.loads(cPickle.dumps(self.nasa))
self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value, nasa.poly1.Tmin.value)
self.assertEqual(self.nasa.poly1.Tmin.units, nasa.poly1.Tmin.units)
self.assertEqual(self.nasa.poly1.Tmax.value, nasa.poly1.Tmax.value)
self.assertEqual(self.nasa.poly1.Tmax.units, nasa.poly1.Tmax.units)
self.assertEqual(self.nasa.poly1.comment, nasa.poly1.comment)
self.assertEqual(len(self.nasa.poly2.coeffs), len(nasa.poly2.coeffs))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, nasa.poly2.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value, nasa.poly2.Tmin.value)
self.assertEqual(self.nasa.poly2.Tmin.units, nasa.poly2.Tmin.units)
self.assertEqual(self.nasa.poly2.Tmax.value, nasa.poly2.Tmax.value)
self.assertEqual(self.nasa.poly2.Tmax.units, nasa.poly2.Tmax.units)
self.assertEqual(self.nasa.poly2.comment, nasa.poly2.comment)
self.assertEqual(self.nasa.Tmin.value, nasa.Tmin.value)
self.assertEqual(self.nasa.Tmin.units, nasa.Tmin.units)
self.assertEqual(self.nasa.Tmax.value, nasa.Tmax.value)
self.assertEqual(self.nasa.Tmax.units, nasa.Tmax.units)
self.assertEqual(self.nasa.E0.value, nasa.E0.value)
self.assertEqual(self.nasa.E0.units, nasa.E0.units)
self.assertEqual(self.nasa.comment, nasa.comment)
def test_repr(self):
"""
Test that a NASA object can be reconstructed from its repr() output
with no loss of information.
"""
nasa = None
exec('nasa = {0!r}'.format(self.nasa))
self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value, nasa.poly1.Tmin.value)
self.assertEqual(self.nasa.poly1.Tmin.units, nasa.poly1.Tmin.units)
self.assertEqual(self.nasa.poly1.Tmax.value, nasa.poly1.Tmax.value)
self.assertEqual(self.nasa.poly1.Tmax.units, nasa.poly1.Tmax.units)
self.assertEqual(self.nasa.poly1.comment, nasa.poly1.comment)
self.assertEqual(len(self.nasa.poly2.coeffs), len(nasa.poly2.coeffs))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, nasa.poly2.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value, nasa.poly2.Tmin.value)
self.assertEqual(self.nasa.poly2.Tmin.units, nasa.poly2.Tmin.units)
self.assertEqual(self.nasa.poly2.Tmax.value, nasa.poly2.Tmax.value)
self.assertEqual(self.nasa.poly2.Tmax.units, nasa.poly2.Tmax.units)
self.assertEqual(self.nasa.poly2.comment, nasa.poly2.comment)
self.assertEqual(self.nasa.Tmin.value, nasa.Tmin.value)
self.assertEqual(self.nasa.Tmin.units, nasa.Tmin.units)
self.assertEqual(self.nasa.Tmax.value, nasa.Tmax.value)
self.assertEqual(self.nasa.Tmax.units, nasa.Tmax.units)
self.assertEqual(self.nasa.E0.value, nasa.E0.value)
self.assertEqual(self.nasa.E0.units, nasa.E0.units)
self.assertEqual(self.nasa.comment, nasa.comment)
class TestNASA(unittest.TestCase):
"""
Contains unit tests of the MultiNASA class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.coeffs_low = [4.03055,-0.00214171,4.90611e-05,-5.99027e-08,2.38945e-11,-11257.6,3.5613]
self.coeffs_high = [-0.307954,0.0245269,-1.2413e-05,3.07724e-09,-3.01467e-13,-10693,22.628]
self.Tmin = 300.
self.Tmax = 3000.
self.Tint = 650.73
self.E0 = -782292. # J/mol.
self.comment = "C2H6"
self.nasa = NASA(
polynomials = [
NASAPolynomial(coeffs=self.coeffs_low, Tmin=(self.Tmin,"K"), Tmax=(self.Tint,"K")),
NASAPolynomial(coeffs=self.coeffs_high, Tmin=(self.Tint,"K"), Tmax=(self.Tmax,"K")),
],
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
E0 = (self.E0, "J/mol"),
comment = self.comment,
)
def test_polyLow(self):
"""
Test that the NASA low-temperature polynomial was properly set.
"""
self.assertEqual(len(self.nasa.poly1.coeffs), len(self.coeffs_low))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, self.coeffs_low):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value_si, self.Tmin)
self.assertEqual(self.nasa.poly1.Tmax.value_si, self.Tint)
def test_polyHigh(self):
"""
Test that the NASA high-temperature polynomial was properly set.
"""
self.assertEqual(len(self.nasa.poly2.coeffs), len(self.coeffs_high))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, self.coeffs_high):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value_si, self.Tint)
self.assertEqual(self.nasa.poly2.Tmax.value_si, self.Tmax)
def test_Tmin(self):
"""
Test that the NASA Tmin property was properly set.
"""
self.assertAlmostEqual(self.nasa.Tmin.value_si / self.Tmin, 1.0, 6, '{0} != {1} within 6 places'.format(self.nasa.Tmin, self.Tmin))
def test_Tmax(self):
"""
Test that the NASA Tmax property was properly set.
"""
self.assertAlmostEqual(self.nasa.Tmax.value_si / self.Tmax, 1.0, 6, '{0} != {1} within 6 places'.format(self.nasa.Tmax, self.Tmax))
def test_E0(self):
"""
Test that the NASA E0 property was properly set.
"""
self.assertAlmostEqual(self.nasa.E0.value_si / self.E0, 1.0, 6, '{0} != {1} within 6 places'.format(self.nasa.Tmax, self.Tmax))
def test_Comment(self):
"""
Test that the NASA comment property was properly set.
"""
self.assertEqual(self.nasa.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the NASA.isTemperatureValid() method.
"""
Tdata = [200,400,600,800,1000,1200,1400,1600,1800,2000]
validdata = [False,True,True,True,True,True,True,True,True,True]
for T, valid in zip(Tdata, validdata):
valid0 = self.nasa.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_getHeatCapacity(self):
"""
Test the NASA.getHeatCapacity() method.
"""
Tlist = numpy.array([400,600,800,1000,1200,1400,1600,1800,2000])
Cpexplist = numpy.array([7.80157, 10.5653, 12.8213, 14.5817, 15.9420, 16.9861, 17.78645, 18.4041, 18.8883]) * constants.R
for T, Cpexp in zip(Tlist, Cpexplist):
Cpact = self.nasa.getHeatCapacity(T)
self.assertAlmostEqual(Cpexp / Cpact, 1.0, 4, '{0} != {1}'.format(Cpexp, Cpact))
def test_getEnthalpy(self):
"""
Test the NASA.getEnthalpy() method.
"""
Tlist = numpy.array([400,600,800,1000,1200,1400,1600,1800,2000])
Hexplist = numpy.array([-22.7613, -12.1027, -6.14236, -2.16615, 0.743456, 2.99256, 4.79397, 6.27334, 7.51156]) * constants.R * Tlist
for T, Hexp in zip(Tlist, Hexplist):
Hact = self.nasa.getEnthalpy(T)
self.assertAlmostEqual(Hexp / Hact, 1.0, 3, '{0} != {1}'.format(Hexp, Hact))
def test_getEntropy(self):
"""
Test the NASA.getEntropy() method.
"""
Tlist = numpy.array([400,600,800,1000,1200,1400,1600,1800,2000])
Sexplist = numpy.array([29.6534, 33.3516, 36.7131, 39.7715, 42.5557, 45.0952, 47.4179, 49.5501, 51.5152]) * constants.R
for T, Sexp in zip(Tlist, Sexplist):
Sact = self.nasa.getEntropy(T)
self.assertAlmostEqual(Sexp / Sact, 1.0, 4, '{0} != {1}'.format(Sexp, Sact))
def test_getFreeEnergy(self):
"""
Test the NASA.getFreeEnergy() method.
"""
Tlist = numpy.array([400,600,800,1000,1200,1400,1600,1800,2000])
for T in Tlist:
Gexp = self.nasa.getEnthalpy(T) - T * self.nasa.getEntropy(T)
Gact = self.nasa.getFreeEnergy(T)
self.assertAlmostEqual(Gexp / Gact, 1.0, 4, '{0} != {1}'.format(Gexp, Gact))
def test_pickle(self):
"""
Test that a NASA object can be pickled and unpickled with no loss of
information.
"""
import cPickle
nasa = cPickle.loads(cPickle.dumps(self.nasa))
self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value, nasa.poly1.Tmin.value)
self.assertEqual(self.nasa.poly1.Tmin.units, nasa.poly1.Tmin.units)
self.assertEqual(self.nasa.poly1.Tmax.value, nasa.poly1.Tmax.value)
self.assertEqual(self.nasa.poly1.Tmax.units, nasa.poly1.Tmax.units)
self.assertEqual(self.nasa.poly1.comment, nasa.poly1.comment)
self.assertEqual(len(self.nasa.poly2.coeffs), len(nasa.poly2.coeffs))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, nasa.poly2.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value, nasa.poly2.Tmin.value)
self.assertEqual(self.nasa.poly2.Tmin.units, nasa.poly2.Tmin.units)
self.assertEqual(self.nasa.poly2.Tmax.value, nasa.poly2.Tmax.value)
self.assertEqual(self.nasa.poly2.Tmax.units, nasa.poly2.Tmax.units)
self.assertEqual(self.nasa.poly2.comment, nasa.poly2.comment)
self.assertEqual(self.nasa.Tmin.value, nasa.Tmin.value)
self.assertEqual(self.nasa.Tmin.units, nasa.Tmin.units)
self.assertEqual(self.nasa.Tmax.value, nasa.Tmax.value)
self.assertEqual(self.nasa.Tmax.units, nasa.Tmax.units)
self.assertEqual(self.nasa.E0.value, nasa.E0.value)
self.assertEqual(self.nasa.E0.units, nasa.E0.units)
self.assertEqual(self.nasa.comment, nasa.comment)
def test_repr(self):
"""
Test that a NASA object can be reconstructed from its repr() output
with no loss of information.
"""
nasa = None
exec('nasa = {0!r}'.format(self.nasa))
self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value, nasa.poly1.Tmin.value)
self.assertEqual(self.nasa.poly1.Tmin.units, nasa.poly1.Tmin.units)
self.assertEqual(self.nasa.poly1.Tmax.value, nasa.poly1.Tmax.value)
self.assertEqual(self.nasa.poly1.Tmax.units, nasa.poly1.Tmax.units)
self.assertEqual(self.nasa.poly1.comment, nasa.poly1.comment)
self.assertEqual(len(self.nasa.poly2.coeffs), len(nasa.poly2.coeffs))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, nasa.poly2.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value, nasa.poly2.Tmin.value)
self.assertEqual(self.nasa.poly2.Tmin.units, nasa.poly2.Tmin.units)
self.assertEqual(self.nasa.poly2.Tmax.value, nasa.poly2.Tmax.value)
self.assertEqual(self.nasa.poly2.Tmax.units, nasa.poly2.Tmax.units)
self.assertEqual(self.nasa.poly2.comment, nasa.poly2.comment)
self.assertEqual(self.nasa.Tmin.value, nasa.Tmin.value)
self.assertEqual(self.nasa.Tmin.units, nasa.Tmin.units)
self.assertEqual(self.nasa.Tmax.value, nasa.Tmax.value)
self.assertEqual(self.nasa.Tmax.units, nasa.Tmax.units)
self.assertEqual(self.nasa.E0.value, nasa.E0.value)
self.assertEqual(self.nasa.E0.units, nasa.E0.units)
self.assertEqual(self.nasa.comment, nasa.comment)
def test_toCantera(self):
"""
Test that conversion to a Cantera NasaPoly2 object works
"""
nasapoly2 = self.nasa.toCantera()
# NasaPoly2 units use J/kmol rather than J/mol
self.assertAlmostEqual(self.nasa.getEnthalpy(900), nasapoly2.h(900)/1000, 1)
self.assertAlmostEqual(self.nasa.getEntropy(700), nasapoly2.s(700)/1000, 1)
def testToNASA(self):
"""
Test if the entropy computed from other thermo implementations is close to what NASA computes.
"""
from rmgpy import settings
from rmgpy.data.rmg import RMGDatabase, database
from rmgpy.species import Species
# Load databases
database = RMGDatabase()
database.loadThermo(os.path.join(settings['database.directory'], 'thermo'),thermoLibraries=['Narayanaswamy'])
database.loadSolvation(os.path.join(settings['database.directory'], 'solvation'))
spc = Species().fromSMILES('CC')
spc.getThermoData()
T = 1350.# not 298K!
# nasa to thermodata
nasa = spc.thermo
Snasa = nasa.getEntropy(T)
td = nasa.toThermoData()
Std = td.getEntropy(T)
self.assertAlmostEqual(Snasa, Std, -1)
self.assertEqual(td.comment,nasa.comment)
# thermodata to nasa
nasa = td.toNASA(Tmin=100.0, Tmax=5000.0, Tint=1000.0)
Snasa = nasa.getEntropy(T)
self.assertAlmostEqual(Snasa, Std, -1)
self.assertEqual(td.comment,nasa.comment)
# wilhoit to nasa
wilhoit=nasa.toWilhoit()
nasa = wilhoit.toNASA(Tmin=100.0, Tmax=5000.0, Tint=1000.0)
Snasa = nasa.getEntropy(T)
self.assertAlmostEqual(Snasa, Std, -1)
self.assertEqual(wilhoit.comment,nasa.comment)
# nasa to wilhoi performed in wilhoitTest
class TestNASA(unittest.TestCase):
"""
Contains unit tests of the MultiNASA class.
"""
def setUp(self):
"""
A function run before each unit test in this class.
"""
self.coeffs_low = [4.03055,-0.00214171,4.90611e-05,-5.99027e-08,2.38945e-11,-11257.6,3.5613]
self.coeffs_high = [-0.307954,0.0245269,-1.2413e-05,3.07724e-09,-3.01467e-13,-10693,22.628]
self.Tmin = 300.
self.Tmax = 3000.
self.Tint = 650.73
self.comment = "C2H6"
self.nasa = NASA(
polynomials = [
NASAPolynomial(coeffs=self.coeffs_low, Tmin=(self.Tmin,"K"), Tmax=(self.Tint,"K")),
NASAPolynomial(coeffs=self.coeffs_high, Tmin=(self.Tint,"K"), Tmax=(self.Tmax,"K")),
],
Tmin = (self.Tmin,"K"),
Tmax = (self.Tmax,"K"),
comment = self.comment,
)
def test_polyLow(self):
"""
Test that the NASA low-temperature polynomial was properly set.
"""
self.assertEqual(len(self.nasa.poly1.coeffs), len(self.coeffs_low))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, self.coeffs_low):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value_si, self.Tmin)
self.assertEqual(self.nasa.poly1.Tmax.value_si, self.Tint)
def test_polyHigh(self):
"""
Test that the NASA high-temperature polynomial was properly set.
"""
self.assertEqual(len(self.nasa.poly2.coeffs), len(self.coeffs_high))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, self.coeffs_high):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value_si, self.Tint)
self.assertEqual(self.nasa.poly2.Tmax.value_si, self.Tmax)
def test_Tmin(self):
"""
Test that the NASA Tmin property was properly set.
"""
self.assertAlmostEqual(self.nasa.Tmin.value_si / self.Tmin, 1.0, 6, '{0} != {1} within 6 places'.format(self.nasa.Tmin, self.Tmin))
def test_Tmax(self):
"""
Test that the NASA Tmax property was properly set.
"""
self.assertAlmostEqual(self.nasa.Tmax.value_si / self.Tmax, 1.0, 6, '{0} != {1} within 6 places'.format(self.nasa.Tmax, self.Tmax))
def test_Comment(self):
"""
Test that the NASA comment property was properly set.
"""
self.assertEqual(self.nasa.comment, self.comment)
def test_isTemperatureValid(self):
"""
Test the NASA.isTemperatureValid() method.
"""
Tdata = [200,400,600,800,1000,1200,1400,1600,1800,2000]
validdata = [False,True,True,True,True,True,True,True,True,True]
for T, valid in zip(Tdata, validdata):
valid0 = self.nasa.isTemperatureValid(T)
self.assertEqual(valid0, valid)
def test_getHeatCapacity(self):
"""
Test the NASA.getHeatCapacity() method.
"""
Tlist = numpy.array([400,600,800,1000,1200,1400,1600,1800,2000])
Cpexplist = numpy.array([7.80157, 10.5653, 12.8213, 14.5817, 15.9420, 16.9861, 17.78645, 18.4041, 18.8883]) * constants.R
for T, Cpexp in zip(Tlist, Cpexplist):
Cpact = self.nasa.getHeatCapacity(T)
self.assertAlmostEqual(Cpexp / Cpact, 1.0, 4, '{0} != {1}'.format(Cpexp, Cpact))
def test_getEnthalpy(self):
"""
Test the NASA.getEnthalpy() method.
"""
Tlist = numpy.array([400,600,800,1000,1200,1400,1600,1800,2000])
Hexplist = numpy.array([-22.7613, -12.1027, -6.14236, -2.16615, 0.743456, 2.99256, 4.79397, 6.27334, 7.51156]) * constants.R * Tlist
for T, Hexp in zip(Tlist, Hexplist):
Hact = self.nasa.getEnthalpy(T)
self.assertAlmostEqual(Hexp / Hact, 1.0, 3, '{0} != {1}'.format(Hexp, Hact))
def test_getEntropy(self):
"""
Test the NASA.getEntropy() method.
"""
Tlist = numpy.array([400,600,800,1000,1200,1400,1600,1800,2000])
Sexplist = numpy.array([29.6534, 33.3516, 36.7131, 39.7715, 42.5557, 45.0952, 47.4179, 49.5501, 51.5152]) * constants.R
for T, Sexp in zip(Tlist, Sexplist):
Sact = self.nasa.getEntropy(T)
self.assertAlmostEqual(Sexp / Sact, 1.0, 4, '{0} != {1}'.format(Sexp, Sact))
def test_getFreeEnergy(self):
"""
Test the NASA.getFreeEnergy() method.
"""
Tlist = numpy.array([400,600,800,1000,1200,1400,1600,1800,2000])
for T in Tlist:
Gexp = self.nasa.getEnthalpy(T) - T * self.nasa.getEntropy(T)
Gact = self.nasa.getFreeEnergy(T)
self.assertAlmostEqual(Gexp / Gact, 1.0, 4, '{0} != {1}'.format(Gexp, Gact))
def test_pickle(self):
"""
Test that a NASA object can be pickled and unpickled with no loss of
information.
"""
import cPickle
nasa = cPickle.loads(cPickle.dumps(self.nasa))
self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value, nasa.poly1.Tmin.value)
self.assertEqual(self.nasa.poly1.Tmin.units, nasa.poly1.Tmin.units)
self.assertEqual(self.nasa.poly1.Tmax.value, nasa.poly1.Tmax.value)
self.assertEqual(self.nasa.poly1.Tmax.units, nasa.poly1.Tmax.units)
self.assertEqual(self.nasa.poly1.comment, nasa.poly1.comment)
self.assertEqual(len(self.nasa.poly2.coeffs), len(nasa.poly2.coeffs))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, nasa.poly2.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value, nasa.poly2.Tmin.value)
self.assertEqual(self.nasa.poly2.Tmin.units, nasa.poly2.Tmin.units)
self.assertEqual(self.nasa.poly2.Tmax.value, nasa.poly2.Tmax.value)
self.assertEqual(self.nasa.poly2.Tmax.units, nasa.poly2.Tmax.units)
self.assertEqual(self.nasa.poly2.comment, nasa.poly2.comment)
self.assertEqual(self.nasa.Tmin.value, nasa.Tmin.value)
self.assertEqual(self.nasa.Tmin.units, nasa.Tmin.units)
self.assertEqual(self.nasa.Tmax.value, nasa.Tmax.value)
self.assertEqual(self.nasa.Tmax.units, nasa.Tmax.units)
self.assertEqual(self.nasa.comment, nasa.comment)
def test_repr(self):
"""
Test that a NASA object can be reconstructed from its repr() output
with no loss of information.
"""
nasa = None
exec('nasa = {0!r}'.format(self.nasa))
self.assertEqual(len(self.nasa.poly1.coeffs), len(nasa.poly1.coeffs))
for coeff0, coeff in zip(self.nasa.poly1.coeffs, nasa.poly1.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly1.Tmin.value, nasa.poly1.Tmin.value)
self.assertEqual(self.nasa.poly1.Tmin.units, nasa.poly1.Tmin.units)
self.assertEqual(self.nasa.poly1.Tmax.value, nasa.poly1.Tmax.value)
self.assertEqual(self.nasa.poly1.Tmax.units, nasa.poly1.Tmax.units)
self.assertEqual(self.nasa.poly1.comment, nasa.poly1.comment)
self.assertEqual(len(self.nasa.poly2.coeffs), len(nasa.poly2.coeffs))
for coeff0, coeff in zip(self.nasa.poly2.coeffs, nasa.poly2.coeffs):
self.assertAlmostEqual(coeff / coeff0, 1.0, 6)
self.assertEqual(self.nasa.poly2.Tmin.value, nasa.poly2.Tmin.value)
self.assertEqual(self.nasa.poly2.Tmin.units, nasa.poly2.Tmin.units)
self.assertEqual(self.nasa.poly2.Tmax.value, nasa.poly2.Tmax.value)
self.assertEqual(self.nasa.poly2.Tmax.units, nasa.poly2.Tmax.units)
self.assertEqual(self.nasa.poly2.comment, nasa.poly2.comment)
self.assertEqual(self.nasa.Tmin.value, nasa.Tmin.value)
self.assertEqual(self.nasa.Tmin.units, nasa.Tmin.units)
self.assertEqual(self.nasa.Tmax.value, nasa.Tmax.value)
self.assertEqual(self.nasa.Tmax.units, nasa.Tmax.units)
self.assertEqual(self.nasa.comment, nasa.comment)