def testToWilhoit(self):
"""
Test if the entropy computed from other thermo implementations is close to what Wilhoit 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 wilhoit
nasa = spc.thermo
Snasa = nasa.getEntropy(T)
nasaToWh = nasa.toWilhoit()
SnasaToWh = nasaToWh.getEntropy(T)
self.assertAlmostEqual(Snasa, SnasaToWh, -1)
self.assertEqual(nasa.comment, nasaToWh.comment)
# wilhoit to nasa conversion done in nasaTest.py
# thermo data to wilhoit:
td = nasa.toThermoData()
Std = td.getEntropy(T)
wilhoit = td.toWilhoit(B=1000.)
Swh = wilhoit.getEntropy(T)
self.assertAlmostEqual(Std, Swh, -1)
self.assertEqual(td.comment, wilhoit.comment)
# wilhoit back to thermodata
td = wilhoit.toThermoData()
Std = td.getEntropy(T)
self.assertAlmostEqual(Std, Swh, -1)
self.assertEqual(td.comment, wilhoit.comment)
def testToWilhoit(self):
"""
Test if the entropy computed from other thermo implementations is close to what Wilhoit 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 wilhoit
nasa = spc.thermo
Snasa = nasa.getEntropy(T)
nasaToWh = nasa.toWilhoit()
SnasaToWh = nasaToWh.getEntropy(T)
self.assertAlmostEqual(Snasa, SnasaToWh, -1)
self.assertEqual(nasa.comment,nasaToWh.comment)
# wilhoit to nasa conversion done in nasaTest.py
# thermo data to wilhoit:
td = nasa.toThermoData()
Std = td.getEntropy(T)
wilhoit = td.toWilhoit(B=1000.)
Swh = wilhoit.getEntropy(T)
self.assertAlmostEqual(Std, Swh, -1)
self.assertEqual(td.comment,wilhoit.comment)
# wilhoit back to thermodata
td = wilhoit.toThermoData()
Std = td.getEntropy(T)
self.assertAlmostEqual(Std, Swh, -1)
self.assertEqual(td.comment,wilhoit.comment)
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)
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
def setUpModule():
"""A function that is run ONCE before all unit tests in this module."""
global database
database = RMGDatabase()
database.loadThermo(os.path.join(settings['database.directory'], 'thermo'))
def setUpModule():
"""A function that is run ONCE before all unit tests in this module."""
global database
database = RMGDatabase()
database.loadThermo(os.path.join(settings['database.directory'], 'thermo'))