def test_to_wilhoit(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
from rmgpy.species import Species
# Load databases
database = RMGDatabase()
database.load_thermo(os.path.join(settings['database.directory'],
'thermo'),
thermo_libraries=['Narayanaswamy'])
database.load_solvation(
os.path.join(settings['database.directory'], 'solvation'))
spc = Species().from_smiles('CC')
spc.get_thermo_data()
T = 1350. # not 298K!
# nasa to wilhoit
nasa = spc.thermo
s_nasa = nasa.get_entropy(T)
nasa_to_wh = nasa.to_wilhoit()
s_nasa_to_wh = nasa_to_wh.get_entropy(T)
self.assertAlmostEqual(s_nasa, s_nasa_to_wh, -1)
self.assertEqual(nasa.comment, nasa_to_wh.comment)
# wilhoit to nasa conversion done in nasaTest.py
# thermo data to wilhoit:
td = nasa.to_thermo_data()
s_td = td.get_entropy(T)
wilhoit = td.to_wilhoit(B=1000.)
s_wh = wilhoit.get_entropy(T)
self.assertAlmostEqual(s_td, s_wh, -1)
self.assertEqual(td.comment, wilhoit.comment)
# wilhoit back to thermodata
td = wilhoit.to_thermo_data()
s_td = td.get_entropy(T)
self.assertAlmostEqual(s_td, s_wh, -1)
self.assertEqual(td.comment, wilhoit.comment)
def test_to_nasa(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
from rmgpy.species import Species
# Load databases
database = RMGDatabase()
database.load_thermo(os.path.join(settings['database.directory'],
'thermo'),
thermo_libraries=['Narayanaswamy'])
database.load_solvation(
os.path.join(settings['database.directory'], 'solvation'))
spc = Species().from_smiles('CC')
spc.get_thermo_data()
T = 1350. # not 298K!
# nasa to thermodata
nasa = spc.thermo
s_nasa = nasa.get_entropy(T)
td = nasa.to_thermo_data()
s_td = td.get_entropy(T)
self.assertAlmostEqual(s_nasa, s_td, -1)
self.assertEqual(td.comment, nasa.comment)
# thermodata to nasa
nasa = td.to_nasa(Tmin=100.0, Tmax=5000.0, Tint=1000.0)
s_nasa = nasa.get_entropy(T)
self.assertAlmostEqual(s_nasa, s_td, -1)
self.assertEqual(td.comment, nasa.comment)
# wilhoit to nasa
wilhoit = nasa.to_wilhoit()
nasa = wilhoit.to_nasa(Tmin=100.0, Tmax=5000.0, Tint=1000.0)
s_nasa = nasa.get_entropy(T)
self.assertAlmostEqual(s_nasa, s_td, -1)
self.assertEqual(wilhoit.comment, nasa.comment)
