def testGenerateIsotopomers(self):
"""
Test that the generation of isotopomers with N isotopes works.
"""
from rmgpy.thermo.nasa import NASAPolynomial, NASA
spc = Species().fromSMILES('CC')
polynomial = NASAPolynomial(coeffs=[1.,1.,1.,1.,1.,1.,1.],
Tmin=(200,'K'),Tmax=(1600,'K'),E0=(1.,'kJ/mol'),
comment='made up thermo')
spc.thermo = NASA(polynomials=[polynomial],Tmin=(200,'K'),
Tmax=(1600,'K'),E0=(1.,'kJ/mol'),
comment='made up thermo')
spcs = generate_isotopomers(spc, 0)
self.assertEquals(len(spcs), 0)
spcs = generate_isotopomers(spc)
self.assertEquals(len(spcs), 1)
spcs = generate_isotopomers(spc, 2)
self.assertEquals(len(spcs), 2)
spcs = generate_isotopomers(spc, 3)
self.assertEquals(len(spcs), 2)
def loadEntry(self,
index,
label,
solvent,
molecule=None,
reference=None,
referenceType='',
shortDesc='',
longDesc='',
):
spc = molecule
if molecule is not None:
try:
spc = Species().fromSMILES(molecule)
except:
logging.debug("Solvent '{0}' does not have a valid SMILES '{1}'" .format(label, molecule))
try:
spc = Species().fromAdjacencyList(molecule)
except:
logging.error("Can't understand '{0}' in solute library '{1}'".format(molecule, self.name))
raise
spc.generateResonanceIsomers()
self.entries[label] = Entry(
index = index,
label = label,
item = spc,
data = solvent,
reference = reference,
referenceType = referenceType,
shortDesc = shortDesc,
longDesc = longDesc.strip(),
)
def funcSubmitGet():
"""
Test if we can retrieve thermo of species after submitting some of them.
"""
load()
spcs = [
Species().fromSMILES('C'),\
Species().fromSMILES('CC'), \
Species().fromSMILES('CCC')
]
for spc in spcs:
submit(spc)
absent = Species().fromSMILES('[CH3]')
data = absent.getThermoData()
if not data: return False
present = Species().fromSMILES('CC')
data = present.getThermoData()
if not data: return False
random.shuffle(spcs)
for spc in spcs:
data = spc.getThermoData()
if not data: return False
return True
def testRemoveIsotopeForSpecies(self):
"""
Test that remove isotope algorithm works with Species.
"""
eth = Species().fromAdjacencyList(
"""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
"""
)
ethi = Species().fromAdjacencyList(
"""
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
2 C u0 p0 c0 i13 {1,S} {6,S} {7,S} {8,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {2,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {2,S}
"""
)
stripped = remove_isotope(ethi)
self.assertTrue(eth.isIsomorphic(stripped))
def getRMGSpeciesFromSMILES(smilesList, speciesList, names=False):
"""
Args:
smilesList: list of SMIlES for species of interest
speciesList: a list of RMG species objects
names: set to `True` if species names are desired to be returned instead of objects
Returns: A dict containing the smiles as keys and RMG species objects as their values
If the species is not found, the value will be returned as None
"""
# Not strictly necesssary, but its likely that people will forget to put the brackets around the bath gasses
bathGases={"Ar": "[Ar]", "He": "[He]", "Ne": "[Ne]"}
mapping = {}
for smiles in smilesList:
if smiles in bathGases:
spec = Species().fromSMILES(bathGases[smiles])
else:
spec=Species().fromSMILES(smiles)
spec.generateResonanceIsomers()
for rmgSpecies in speciesList:
if spec.isIsomorphic(rmgSpecies):
if smiles in mapping:
raise KeyError("The SMILES {0} has appeared twice in the species list!".format(smiles))
mapping[smiles] = rmgSpecies
break
else:
mapping[smiles] = None
return mapping
def testGetResonanceHybrid(self):
"""
Tests that getResonanceHybrid returns an isomorphic structure
which has intermediate bond orders.
This check is for C=C[CH]CC which has another resonance structure,
[CH2]C=CC. When these structures are merged, the bond structure should be,
C~C~CC, where '~' is a hybrid bond of order 1.5.
"""
spec = Species().fromSMILES('C=C[CH]CC')
hybridMol = spec.getResonanceHybrid()
self.assertTrue(hybridMol.toSingleBonds().isIsomorphic(spec.molecule[0].toSingleBonds()))
# a rough check for intermediate bond orders
expected_orders = [1,1.5]
bonds = []
# ensure all bond orders are expected
for atom in hybridMol.atoms:
for atom2 in atom.bonds:
bond = hybridMol.getBond(atom,atom2)
self.assertTrue(any([bond.isOrder(otherOrder) for otherOrder in expected_orders]), 'Unexpected bond order {}'.format(bond.getOrderNum()))
bonds.append(bond)
# ensure all expected orders are present
for expected_order in expected_orders:
self.assertTrue(any([bond.isOrder(expected_order) for bond in bonds]),'No bond of order {} found'.format(expected_order))
def testCantera(self):
"""
Test that a Cantera Species object is created correctly.
"""
from rmgpy.thermo import NASA, NASAPolynomial
import cantera as ct
rmgSpecies = Species(label="Ar", thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), comment="""
Thermo library: primaryThermoLibrary
"""), molecule=[Molecule(SMILES="[Ar]")], transportData=TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstrom'), dipoleMoment=(2,'De'), polarizability=(1,'angstrom^3'), rotrelaxcollnum=15.0, comment="""GRI-Mech"""))
rmg_ctSpecies = rmgSpecies.toCantera(useChemkinIdentifier = True)
ctSpecies = ct.Species.fromCti("""species(name=u'Ar',
atoms='Ar:1',
thermo=(NASA([200.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
4.37967000E+00]),
NASA([1000.00, 6000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
4.37967000E+00])),
transport=gas_transport(geom='atom',
diam=3.33,
well_depth=136.501,
dipole=2.0,
polar=1.0,
rot_relax=15.0))""")
self.assertEqual(type(rmg_ctSpecies),type(ctSpecies))
self.assertEqual(rmg_ctSpecies.name, ctSpecies.name)
self.assertEqual(rmg_ctSpecies.composition, ctSpecies.composition)
self.assertEqual(rmg_ctSpecies.size, ctSpecies.size)
self.assertEqual(type(rmg_ctSpecies.thermo), type(ctSpecies.thermo))
self.assertEqual(type(rmg_ctSpecies.transport), type(ctSpecies.transport))
def testOldThermoGeneration(self):
"""
Test that the old ThermoDatabase generates relatively accurate thermo data.
"""
for smiles, symm, H298, S298, Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500 in self.testCases:
Cplist = [Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500]
species = Species(molecule=[Molecule(SMILES=smiles)])
species.generateResonanceIsomers()
thermoData = self.oldDatabase.getThermoData(Species(molecule=[species.molecule[0]]))
molecule = species.molecule[0]
for mol in species.molecule[1:]:
thermoData0 = self.oldDatabase.getAllThermoData(Species(molecule=[mol]))[0][0]
for data in self.oldDatabase.getAllThermoData(Species(molecule=[mol]))[1:]:
if data.getEnthalpy(298) < thermoData0.getEnthalpy(298):
thermoData0 = data
if thermoData0.getEnthalpy(298) < thermoData.getEnthalpy(298):
thermoData = thermoData0
molecule = mol
self.assertEqual(molecule.calculateSymmetryNumber(), symm)
self.assertTrue(1 - thermoData.getEnthalpy(298) / 4184 / H298 < 0.01)
self.assertTrue(1 - thermoData.getEntropy(298) / 4.184 / S298 < 0.01)
for T, Cp in zip(self.Tlist, Cplist):
self.assertTrue(1 - thermoData.getHeatCapacity(T) / 4.184 / Cp < 0.1)
def retrieveSaturatedSpeciesFromList(self,species):
"""
Given a radical `species`, this function retrieves the saturated species objects from a list of species objects
and returns the saturated species object along with a boolean that indicates if the species is not part of the model
(True->not in the model, False->in the model)
"""
molecule = species.molecule[0]
assert molecule.isRadical(), "Method only valid for radicals."
saturatedStruct = molecule.copy(deep=True)
saturatedStruct.saturate_radicals()
for otherSpecies in self.speciesList:
if otherSpecies.isIsomorphic(saturatedStruct):
return otherSpecies, False
#couldn't find saturated species in the model, try libraries
newSpc = Species(molecule=[saturatedStruct])
thermo = self.database.thermo.getThermoDataFromLibraries(newSpc)
if thermo is not None:
newSpc.thermo = thermo
self.speciesList.append(newSpc)
return newSpc, True
else:
raise Exception('Could not retrieve saturated species form of {0} from the species list'.format(species))
def testTotalSymmetryNumberbute_di_yl(self):
"""
Test the Species.getSymmetryNumber() (total symmetry) on [CH2][CH]C=C
"""
species = Species().fromSMILES('[CH2][CH]C=C')
symmetryNumber = species.getSymmetryNumber()
self.assertEqual(symmetryNumber, 2)
def testAxisSymmetryNumberAllyl(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().fromSMILES('[CH2]C=C')])
molecule = spc.getResonanceHybrid()
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def loadEntry(self,
index,
label,
solvent,
molecule=None,
reference=None,
referenceType='',
shortDesc='',
longDesc='',
):
if molecule is not None:
if not isinstance(molecule, list):
molecule = [molecule]
spc_list = []
for mol in molecule:
spc0 = Species(label=label)
spc0.set_structure(mol)
spc_list.append(spc0)
else:
spc_list = None
self.entries[label] = Entry(
index=index,
label=label,
item=spc_list,
data=solvent,
reference=reference,
referenceType=referenceType,
shortDesc=shortDesc,
longDesc=longDesc.strip(),
)
def test_calculate_degeneracy_for_non_reactive_molecule(self):
"""
tests that the calculateDegeneracy method gets the degeneracy correct for unreactive molecules
and that __generateReactions work correctly with the react_non_reactive flag set to `True`.
"""
from rmgpy.data.rmg import getDB
from rmgpy.data.kinetics.family import TemplateReaction
adjlist = ['''
multiplicity 2
1 H u1 p0 c0''',
'''
multiplicity 2
1 O u1 p1 c+1 {2,D}
2 N u0 p2 c-1 {1,D}''',
'''
1 O u0 p1 c+1 {2,D} {3,S}
2 N u0 p2 c-1 {1,D}
3 H u0 p0 c0 {1,S}''']
family = getDB('kinetics').families['R_Recombination']
r1 = Species(molecule=[Molecule().fromAdjacencyList(adjlist[0])])
r2 = Species(molecule=[Molecule().fromAdjacencyList(adjlist[1])]) # r2 is not the representative structure of
# NO, but it is the correct structure participating in this reaction
p1 = Species(molecule=[Molecule().fromAdjacencyList(adjlist[2])])
r2.generate_resonance_structures(keep_isomorphic=True)
rxn = TemplateReaction(reactants=[r1, r2], products=[p1])
rxn.degeneracy = family.calculateDegeneracy(rxn)
self.assertEqual(rxn.degeneracy, 1)
def testNewThermoGeneration(self):
"""
Test that the new ThermoDatabase generates appropriate thermo data.
"""
for smiles, symm, H298, S298, Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500 in self.testCases:
Cplist = [Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500]
species = Species(molecule=[Molecule(SMILES=smiles)])
species.generateResonanceIsomers()
species.molecule[0]
thermoData = self.database.getThermoDataFromGroups(Species(molecule=[species.molecule[0]]))[0]
molecule = species.molecule[0]
for mol in species.molecule[1:]:
thermoData0 = self.database.getAllThermoData(Species(molecule=[mol]))[0][0]
for data in self.database.getAllThermoData(Species(molecule=[mol]))[1:]:
if data.getEnthalpy(298) < thermoData0.getEnthalpy(298):
thermoData0 = data
if thermoData0.getEnthalpy(298) < thermoData.getEnthalpy(298):
thermoData = thermoData0
molecule = mol
self.assertEqual(molecule.calculateSymmetryNumber(), symm)
self.assertAlmostEqual(H298, thermoData.getEnthalpy(298) / 4184, places=1)
self.assertAlmostEqual(S298, thermoData.getEntropy(298) / 4.184, places=1)
for T, Cp in zip(self.Tlist, Cplist):
self.assertAlmostEqual(Cp, thermoData.getHeatCapacity(T) / 4.184, places=1)
def toRMGSpecies(self):
"""
Convert to :class:`rmgpy.species.Species` object and return the object.
"""
adjlist = self.toAdjlist()
spc = Species().fromAdjacencyList(adjlist)
spc.label = ''
return spc
def testGetTransportData(self):
"""
Test that transport data can be retrieved correctly via the getTransportData method.
"""
spc = Species(label="Ar", molecule=[Molecule(SMILES="[Ar]")], transportData=TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstrom'), dipoleMoment=(2,'De'), polarizability=(1,'angstrom^3'), rotrelaxcollnum=15.0, comment="""GRI-Mech"""))
self.assertTrue(spc.getTransportData() is spc.transportData)
def testResonaceIsomersRepresented(self):
"Test that both resonance forms of 1-penten-3-yl are printed by __repr__"
spec = Species().fromSMILES('C=C[CH]CC')
spec.generate_resonance_structures()
exec('spec2 = {0!r}'.format(spec))
self.assertEqual(len(spec.molecule), len(spec2.molecule))
for i, j in zip(spec.molecule, spec2.molecule):
self.assertTrue(j.isIsomorphic(i), msg='i is not isomorphic with j, where i is {} and j is {}'.format(i.toSMILES(), j.toSMILES()))
def testTotalSymmetryNumberChlorobenzene(self):
"""
Test the Species.getSymmetryNumber() (total symmetry) on c1ccccc1Cl
"""
molecule = Molecule().fromSMILES('c1ccccc1Cl')
species = Species(molecule=[molecule])
symmetryNumber = species.getSymmetryNumber()
self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumber14Dimethylbenzene(self):
"""
Test the Species.getSymmetryNumber() (total symmetry) on Cc1ccc(C)cc1
"""
molecule = Molecule().fromSMILES('Cc1ccc(C)cc1')
species = Species(molecule=[molecule])
symmetryNumber = species.getSymmetryNumber()
self.assertEqual(symmetryNumber, 36)
def testTotalSymmetryNumberSpecialCyclic(self):
"""
Test the Species.getSymmetryNumber() (total symmetry) from issue # 332
"""
molecule = Molecule().fromSMILES('C1(C(C(C(C(C1C2CCC2)C3CCC3)C4CCC4)C5CCC5)C6CCC6)C7CCC7')
species = Species(molecule=[molecule])
symmetryNumber = species.getSymmetryNumber()
self.assertEqual(symmetryNumber, 12)
def testResonaceIsomersRepresented(self):
"Test that both resonance forms of 1-penten-3-yl are printed by __repr__"
spec = Species().fromSMILES('C=C[CH]CC')
spec.generateResonanceIsomers()
exec('spec2 = {0!r}'.format(spec))
self.assertEqual(len(spec.molecule), len(spec2.molecule))
for i, j in zip(spec.molecule, spec2.molecule):
self.assertTrue(i.isIsomorphic(j))
def testTotalSymmetryNumberAllyl(self):
"""
Test the Species.getSymmetryNumber() (total symmetry) on Allyl, [CH2]C=C
"""
molecule = Molecule().fromSMILES('[CH2]C=C')
species = Species(molecule=[molecule])
symmetryNumber = species.getSymmetryNumber()
self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumberPentenyl(self):
"""
Test the Species.getSymmetryNumer() for C[CH]C=CC
and ensures that it is differet than the molecule object
"""
spc = Species(molecule=[Molecule().fromSMILES('C[CH]C=CC')])
symmetryNumber = spc.getSymmetryNumber()
self.assertEqual(symmetryNumber, 18, 'the symmetry number for C[CH]C=CC is 18, but RMG returned {}'.format(symmetryNumber))
def compare(self, adjlist, aug_inchi):
spc = Species(molecule=[Molecule().fromAdjacencyList(adjlist)])
spc.generateResonanceIsomers()
ignore_prefix = r"(InChI=1+)(S*)/"
exp = re.split(ignore_prefix, aug_inchi)[-1]
comp = re.split(ignore_prefix, spc.getAugmentedInChI())[-1]
self.assertEquals(exp, comp)
def testTotalSymmetryNumberPhenoxyKecle(self):
"""
Test the Species.getSymmetryNumber() (total symmetry) on c1ccccc1[O]
using kecle structure
"""
molecule = Molecule().fromSMILES('c1ccccc1[O]')
species = Species(molecule=[molecule])
symmetryNumber = species.getSymmetryNumber()
self.assertEqual(symmetryNumber, 2)
def testTotalSymmetryNumber12Dimethylbenzene(self):
"""
Test the Species.getSymmetryNumber() (total symmetry) on Cc1ccccc1C
"""
molecule = Molecule().fromSMILES("Cc1ccccc1C")
species = Species(molecule=[molecule])
species.generateResonanceIsomers()
symmetryNumber = species.getSymmetryNumber()
self.assertEqual(symmetryNumber, 18)
def testDrawNonStandardBonds(self):
spec = Species().fromSMILES('[CH2]C=C[CH2]')
hybrid = spec.getResonanceHybrid()
try:
from cairocffi import PDFSurface
except ImportError:
from cairo import PDFSurface
surface, cr, (xoff, yoff, width, height) = self.drawer.draw(hybrid, format='pdf')
self.assertIsInstance(surface, PDFSurface)
def testSpeciesSymmetryNumberIsNotMoleculeSymmetryNumber(self):
"""
Tests that the species symmetry number can be different from the molecule symmetry number
This molecule's resonance isomer hybrid should return more symmetry
than the base molecule object.
"""
molecule = Molecule().fromSMILES('C[CH]C=CC')
species = Species(molecule=[molecule])
self.assertEqual(molecule.getSymmetryNumber() * 2, species.getSymmetryNumber())
def testAtomSymmetryNumberAllyl(self):
"""
Test the Molecule.calculateAtomSymmetryNumber() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().fromSMILES('[CH2]C=C')])
molecule = spc.getResonanceHybrid()
symmetryNumber = 1
for atom in molecule.atoms:
if not molecule.isAtomInCycle(atom):
symmetryNumber *= calculateAtomSymmetryNumber(molecule, atom)
self.assertEqual(symmetryNumber, 2)
def testBondSymmetryNumberAllyl(self):
"""
Test the Molecule.calculateBondSymmetryNumber() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().fromSMILES('[CH2]C=C')])
molecule = spc.getResonanceHybrid()
symmetryNumber = 1
for atom1 in molecule.atoms:
for atom2 in atom1.bonds:
if molecule.atoms.index(atom1) < molecule.atoms.index(atom2):
symmetryNumber *= calculateBondSymmetryNumber(molecule, atom1, atom2)
self.assertEqual(symmetryNumber, 1)
def testSoluteDataGenerationAmide(self):
"Test that we can obtain solute parameters via group additivity for an amide"
molecule = Molecule().fromAdjacencyList("""
1 N u0 p1 {2,S} {3,S} {4,S}
2 H u0 {1,S}
3 C u0 {1,S} {6,S} {7,S} {8,S}
4 C u0 {1,S} {5,D} {9,S}
5 O u0 p2 {4,D}
6 H u0 {3,S}
7 H u0 {3,S}
8 H u0 {3,S}
9 H u0 {4,S}
""")
species = Species(molecule=[molecule])
soluteData = self.database.getSoluteDataFromGroups(species)
self.assertTrue(soluteData is not None)
def testSoluteLibrary(self):
"Test we can obtain solute parameters from a library"
species = Species(molecule=[
Molecule(SMILES='COC=O')
]) #methyl formate - we know this is in the solute library
libraryData = self.database.getSoluteDataFromLibrary(
species, self.database.libraries['solute'])
self.assertEqual(len(libraryData), 3)
soluteData = self.database.getSoluteData(species)
self.assertTrue(isinstance(soluteData, SoluteData))
S = soluteData.S
self.assertEqual(S, 0.68)
self.assertTrue(soluteData.V is not None)
def test_rmg_reaction_to_str(self):
"""Test the rmg_reaction_to_str() method and the reaction label generated"""
spc1 = Species().fromSMILES(str('CON=O'))
spc1.label = str('CONO')
spc2 = Species().fromSMILES(str('C[N+](=O)[O-]'))
spc2.label = str('CNO2')
rmg_reaction = Reaction(reactants=[spc1], products=[spc2])
rxn = ARCReaction(rmg_reaction=rmg_reaction)
rxn_str = rxn.rmg_reaction_to_str()
self.assertEqual(rxn_str, 'CON=O <=> [O-][N+](=O)C')
self.assertEqual(rxn.label, 'CONO <=> CNO2')
def test_joback_on_benzene_bonds(self):
"""Test Joback doesn't crash on Cb desription of benzene"""
species = Species().from_adjacency_list("""
1 C u0 p0 {2,B} {6,B} {7,S}
2 C u0 p0 {1,B} {3,B} {8,S}
3 C u0 p0 {2,B} {4,B} {9,S}
4 C u0 p0 {3,B} {5,B} {10,S}
5 C u0 p0 {4,B} {6,B} {11,S}
6 C u0 p0 {1,B} {5,B} {12,S}
7 H u0 p0 {1,S}
8 H u0 p0 {2,S}
9 H u0 p0 {3,S}
10 H u0 p0 {4,S}
11 H u0 p0 {5,S}
12 H u0 p0 {6,S}
""")
transport_data, blank, blank2 = self.database.get_transport_properties_via_group_estimates(species)
self.assertIsNotNone(transport_data)
def setUpClass(cls):
"""
A method that is run before all unit tests in this class.
"""
cls.maxDiff = None
# Method 1: RMG Species object (here by SMILES)
cls.spc1_rmg = Species(molecule=[Molecule().fromSMILES(str('C=C[O]'))]) # delocalized radical + amine
cls.spc1_rmg.label = str('vinoxy')
cls.spc1 = ARCSpecies(rmg_species=cls.spc1_rmg)
# Method 2: ARCSpecies object by XYZ (also give SMILES for thermo BAC)
oh_xyz = str("""O 0.00000000 0.00000000 -0.12002167
H 0.00000000 0.00000000 0.85098324""")
cls.spc2 = ARCSpecies(label=str('OH'), xyz=oh_xyz, smiles=str('[OH]'), multiplicity=2, charge=0)
# Method 3: ARCSpecies object by SMILES
cls.spc3 = ARCSpecies(label=str('methylamine'), smiles=str('CN'), multiplicity=1, charge=0)
# Method 4: ARCSpecies object by RMG Molecule object
mol4 = Molecule().fromSMILES(str('C=CC'))
cls.spc4 = ARCSpecies(label=str('propene'), mol=mol4, multiplicity=1, charge=0)
# Method 5: ARCSpecies by AdjacencyList (to generate AdjLists, see https://rmg.mit.edu/molecule_search)
n2h4_adj = str("""1 N u0 p1 c0 {2,S} {3,S} {4,S}
2 N u0 p1 c0 {1,S} {5,S} {6,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {2,S}""")
cls.spc5 = ARCSpecies(label=str('N2H4'), adjlist=n2h4_adj, multiplicity=1, charge=0)
n3_xyz = str("""N -1.1997440839 -0.1610052059 0.0274738287
H -1.4016624407 -0.6229695533 -0.8487034080
H -0.0000018759 1.2861082773 0.5926077870
N 0.0000008520 0.5651072858 -0.1124621525
H -1.1294692206 -0.8709078271 0.7537518889
N 1.1997613019 -0.1609980472 0.0274604887
H 1.1294795781 -0.8708998550 0.7537444446
H 1.4015274689 -0.6230592706 -0.8487058662""")
cls.spc6 = ARCSpecies(label=str('N3'), xyz=n3_xyz, multiplicity=1, charge=0, smiles=str('NNN'))
xyz1 = os.path.join(arc_path, 'arc', 'testing', 'xyz', 'AIBN.gjf')
cls.spc7 = ARCSpecies(label='AIBN', smiles=str('N#CC(C)(C)N=NC(C)(C)C#N'), xyz=xyz1)
def testJoback(self):
#values calculate from joback's estimations
self.testCases = [
['acetone', 'CC(=O)C', Length(5.36421, 'angstroms'), Energy(3.20446, 'kJ/mol'), "Epsilon & sigma estimated with Tc=500.53 K, Pc=47.11 bar (from Joback method)"],
['cyclopenta-1,2-diene', 'C1=C=CCC1', None, None, None], # not sure what to expect, we just want to make sure it doesn't crash
['benzene', 'c1ccccc1', None, None, None],
]
for name, smiles, sigma, epsilon, comment in self.testCases:
molecule=Molecule(SMILES=smiles)
species = Species(molecule=[molecule])
transportData, blank, blank2 = self.transportdb.getTransportPropertiesViaGroupEstimates(species)
# check Joback worked.
# If we don't know what to expect, don't check (just make sure we didn't crash)
if comment:
self.assertTrue(transportData.comment == comment)
if sigma:
self.assertAlmostEqual(transportData.sigma.value_si * 1e10, sigma.value_si * 1e10, 4)
if epsilon:
self.assertAlmostEqual(transportData.epsilon.value_si, epsilon.value_si, 1)
def test_specifying_absolute_file_paths(self):
"""Test specifying absolute file paths of statmech files"""
h2o2_input = """#!/usr/bin/env python
# -*- coding: utf-8 -*-
bonds = {{'H-O': 2, 'O-O': 1}}
externalSymmetry = 2
spinMultiplicity = 1
opticalIsomers = 1
energy = {{'b3lyp/6-311+g(3df,2p)': Log('{energy}')}}
geometry = Log('{freq}')
frequencies = Log('{freq}')
rotors = [HinderedRotor(scanLog=Log('{scan}'), pivots=[1, 2], top=[1, 3], symmetry=1, fit='fourier')]
"""
abs_arkane_path = os.path.abspath(os.path.dirname(
__file__)) # this is the absolute path to `.../RMG-Py/arkane`
energy_path = os.path.join('arkane', 'data', 'H2O2', 'sp_a19032.out')
freq_path = os.path.join('arkane', 'data', 'H2O2', 'freq_a19031.out')
scan_path = os.path.join('arkane', 'data', 'H2O2', 'scan_a19034.out')
h2o2_input = h2o2_input.format(energy=energy_path,
freq=freq_path,
scan=scan_path)
h2o2_path = os.path.join(abs_arkane_path, 'data', 'H2O2', 'H2O2.py')
if not os.path.exists(os.path.dirname(h2o2_path)):
os.makedirs(os.path.dirname(h2o2_path))
with open(h2o2_path, 'w') as f:
f.write(h2o2_input)
h2o2 = Species(label='H2O2', smiles='OO')
self.assertIsNone(h2o2.conformer)
statmech_job = StatMechJob(species=h2o2, path=h2o2_path)
statmech_job.level_of_theory = LevelOfTheory('b3lyp',
'6-311+g(3df,2p)')
statmech_job.load(pdep=False, plot=False)
self.assertAlmostEqual(h2o2.conformer.E0.value_si, -146031.49933673252)
os.remove(h2o2_path)
def testJobackOnBenzeneBonds(self):
"""Test Joback doesn't crash on Cb desription of benzene"""
species = Species().fromAdjacencyList("""
1 C u0 p0 {2,B} {6,B} {7,S}
2 C u0 p0 {1,B} {3,B} {8,S}
3 C u0 p0 {2,B} {4,B} {9,S}
4 C u0 p0 {3,B} {5,B} {10,S}
5 C u0 p0 {4,B} {6,B} {11,S}
6 C u0 p0 {1,B} {5,B} {12,S}
7 H u0 p0 {1,S}
8 H u0 p0 {2,S}
9 H u0 p0 {3,S}
10 H u0 p0 {4,S}
11 H u0 p0 {5,S}
12 H u0 p0 {6,S}
""")
transportData, blank, blank2 = self.database.getTransportPropertiesViaGroupEstimates(
species)
self.assertIsNotNone(transportData)
def combine_spc_list(spc_list1, spc_list2, same_source=True, resonance=True):
"""
Combine two species list used in ARC input files
Args:
spc_list1 (list): One of the list containing species info for ARC input files
spc_list2 (list): The other list
same_source (bool): If two lists are generated using the
same set of chemkin file and species dictionary
resonance (bool): Generate resonance structures when checking isomorphism
Returns:
spc_list (list): A list contains all of the species in spc_list1 and
spc_list2
"""
# If same source, then just compare the label
if same_source:
spc_list = spc_list1 + spc_list2
spc_list = list(set(spc_list))
# If not same source, compare the structure
else:
spc_list = list()
for spc in spc_list1:
if 'smiles' in spc.keys():
spc_list.append(Species().from_smiles(spc['smiles']))
elif 'adjlist' in spc.keys():
spc_list.append(Species().from_adjacency_list(spc['adjlist']))
for spc in spc_list2:
if 'smiles' in spc.keys():
species = Species().from_smiles(spc['smiles'])
elif 'adjlist' in spc.keys():
species = Species().from_adjacency_list(spc['adjlist'])
if resonance:
species.generate_resonance_structures()
for species1 in spc_list:
if species1.is_isomorphic(species):
break
else:
spc_list.append(spc)
return spc_list
def setUpClass(self):
"""A function that is run ONCE before all unit tests in this class."""
self.database = TransportDatabase()
self.database.load(os.path.join(settings['database.directory'], 'transport'),
['GRI-Mech', 'PrimaryTransportLibrary'])
self.speciesList = [
Species().from_smiles('C'),
Species().from_smiles('CCCC'),
Species().from_smiles('O'),
Species().from_smiles('[CH3]'),
Species().from_smiles('[OH]'),
Species().from_smiles('c1ccccc1'),
]
def test_joback(self):
"""Test transport property estimation via Joback groups."""
self.testCases = [
['acetone', 'CC(=O)C', Length(5.36421, 'angstroms'), Energy(3.20446, 'kJ/mol'), "Epsilon & sigma estimated with Tc=500.53 K, Pc=47.11 bar (from Joback method)"],
['cyclopenta-1,2-diene', 'C1=C=CCC1', None, None, None], # not sure what to expect, we just want to make sure it doesn't crash
['benzene', 'c1ccccc1', None, None, None],
]
# values calculate from joback's estimations
for name, smiles, sigma, epsilon, comment in self.testCases:
species = Species().from_smiles(smiles)
transport_data, blank, blank2 = self.database.get_transport_properties_via_group_estimates(species)
# check Joback worked.
# If we don't know what to expect, don't check (just make sure we didn't crash)
if comment:
self.assertTrue(transport_data.comment == comment)
if sigma:
self.assertAlmostEqual(transport_data.sigma.value_si * 1e10, sigma.value_si * 1e10, 4)
if epsilon:
self.assertAlmostEqual(transport_data.epsilon.value_si, epsilon.value_si, 1)
def convertToSpeciesObjects(reaction):
"""
modifies a reaction holding Molecule objects to a reaction holding
Species objects, with generated resonance isomers.
"""
# if already species' objects, return none
if isinstance(reaction.reactants[0], Species):
return None
# obtain species with all resonance isomers
for i, mol in enumerate(reaction.reactants):
spec = Species(molecule=[mol])
if not reaction.isForward:
spec.generateResonanceIsomers(keepIsomorphic=True)
reaction.reactants[i] = spec
for i, mol in enumerate(reaction.products):
spec = Species(molecule=[mol])
if reaction.isForward:
spec.generateResonanceIsomers(keepIsomorphic=True)
reaction.products[i] = spec
# convert reaction.pairs object to species
newPairs = []
for reactant, product in reaction.pairs:
newPair = []
for reactant0 in reaction.reactants:
if reactant0.isIsomorphic(reactant):
newPair.append(reactant0)
break
for product0 in reaction.products:
if product0.isIsomorphic(product):
newPair.append(product0)
break
newPairs.append(newPair)
reaction.pairs = newPairs
try:
convertToSpeciesObjects(reaction.reverse)
except AttributeError:
pass
def save_kinetics_lib(rxn_list, path, name, lib_long_desc):
"""
Save an RMG kinetics library of all reactions in `rxn_list` in the supplied `path`
`rxn_list` is a list of ARCReaction objects
`name` is the library's name (or project's name)
`long_desc` is a multiline string with level of theory description
"""
entries = dict()
if rxn_list:
for i, rxn in enumerate(rxn_list):
if rxn.kinetics is not None:
if len(rxn.rmg_reaction.reactants):
reactants = rxn.rmg_reaction.reactants
products = rxn.rmg_reaction.products
elif rxn.r_species.mol_list is not None:
reactants = [Species(molecule=arc_spc.mol_list) for arc_spc in rxn.r_species]
products = [Species(molecule=arc_spc.mol_list) for arc_spc in rxn.p_species]
elif rxn.r_species.mol is not None:
reactants = [Species(molecule=[arc_spc.mol]) for arc_spc in rxn.r_species]
products = [Species(molecule=[arc_spc.mol]) for arc_spc in rxn.p_species]
else:
reactants = [Species(molecule=[arc_spc.xyz_mol]) for arc_spc in rxn.r_species]
products = [Species(molecule=[arc_spc.xyz_mol]) for arc_spc in rxn.p_species]
rxn.rmg_reaction.reactants = reactants
rxn.rmg_reaction.products = products
entry = Entry(
index=i,
item=rxn.rmg_reaction,
data=rxn.kinetics,
label=rxn.label)
rxn.ts_species.make_ts_report()
entry.longDesc = rxn.ts_species.ts_report + '\n\nOptimized TS geometry:\n' + rxn.ts_species.final_xyz
rxn.rmg_reaction.kinetics = rxn.kinetics
rxn.rmg_reaction.kinetics.comment = str('')
entries[i+1] = entry
else:
logging.warning('Reaction {0} did not contain any kinetic data and was omitted from the kinetics'
' library.'.format(rxn.label))
kinetics_library = KineticsLibrary(name=name, longDesc=lib_long_desc, autoGenerated=True)
kinetics_library.entries = entries
lib_path = os.path.join(path, 'kinetics', '')
if os.path.exists(lib_path):
shutil.rmtree(lib_path)
try:
os.makedirs(lib_path)
except OSError:
pass
kinetics_library.save(os.path.join(lib_path, 'reactions.py'))
kinetics_library.saveDictionary(os.path.join(lib_path, 'dictionary.txt'))
def testJobackOnBenzeneBonds(self):
"Test Joback doesn't crash on Cb desription of beneze"
adjlist = """
1 C u0 p0 {2,D} {6,S} {7,S}
2 C u0 p0 {1,D} {3,S} {8,S}
3 C u0 p0 {2,S} {4,D} {9,S}
4 C u0 p0 {3,D} {5,S} {10,S}
5 C u0 p0 {4,S} {6,D} {11,S}
6 C u0 p0 {1,S} {5,D} {12,S}
7 H u0 p0 {1,S}
8 H u0 p0 {2,S}
9 H u0 p0 {3,S}
10 H u0 p0 {4,S}
11 H u0 p0 {5,S}
12 H u0 p0 {6,S}
"""
m = Molecule().fromAdjacencyList(adjlist)
species = Species(molecule=[m])
transportData, blank, blank2 = self.transportdb.getTransportPropertiesViaGroupEstimates(species)
self.assertIsNotNone(transportData)
def testMcGowan(self):
"Test we can calculate and set the McGowan volume for species containing H,C,O,N or S"
self.testCases = [
['CCCCCCCC', 1.2358], #n-octane, in library
['C(CO)O', 0.5078], #ethylene glycol
['CC#N', 0.4042], #acetonitrile
['CCS', 0.5539] #ethanethiol
]
for smiles, volume in self.testCases:
species = Species(molecule=[Molecule(SMILES=smiles)])
soluteData = self.database.getSoluteData(species)
soluteData.setMcGowanVolume(
species) # even if it was found in library, recalculate
self.assertTrue(
soluteData.V is not None
) # so if it wasn't found in library, we should have calculated it
self.assertAlmostEqual(
soluteData.V, volume
) # the volume is what we expect given the atoms and bonds
def testDeflateReaction(self):
"""
Test if the deflateReaction function works.
"""
molA = Molecule().fromSMILES('[OH]')
molB = Molecule().fromSMILES('CC')
molC = Molecule().fromSMILES('[CH3]')
reactants = [molA, molB]
# both reactants were already part of the core:
reactantIndices = [1, 2]
molDict = {molA: 1, molB: 2}
rxn = Reaction(reactants=[molA, molB],
products=[molC],
pairs=[(molA, molC), (molB, molC)])
deflateReaction(rxn, molDict)
for spc, t in zip(rxn.reactants, [int, int]):
self.assertTrue(isinstance(spc, t))
self.assertEquals(rxn.reactants, reactantIndices)
for spc in rxn.products:
self.assertTrue(isinstance(spc, Species))
# one of the reactants was not yet part of the core:
reactantIndices = [-1, 2]
molDict = {molA: Species(molecule=[molA]), molB: 2}
rxn = Reaction(reactants=[molA, molB],
products=[molC],
pairs=[(molA, molC), (molB, molC)])
deflateReaction(rxn, molDict)
for spc, t in zip(rxn.reactants, [Species, int]):
self.assertTrue(isinstance(spc, t))
for spc in rxn.products:
self.assertTrue(isinstance(spc, Species))
def test_get_kinetic_isotope_effect_simple(self):
reactant_pair = [Species().from_smiles("C"), Species().from_smiles("[H]")]
product_pair = [Species().from_smiles("[H][H]"), Species().from_smiles("[CH3]")]
rxn_unlabeled = TemplateReaction(reactants=reactant_pair,
products=product_pair,
family='H_Abstraction',
kinetics=Arrhenius(A=(1e5, 'cm^3/(mol*s)'), Ea=(0, 'J/mol')))
rxn_labeled = TemplateReaction(reactants=[
Species().from_adjacency_list("""
1 C u0 p0 c0 i13 {2,S} {3,S} {4,S} {5,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
5 H u0 p0 c0 {1,S}
"""),
Species().from_adjacency_list("""
multiplicity 2
1 H u1 p0 c0
""")],
products=[
Species().from_adjacency_list("""
1 H u0 p0 c0 {2,S}
2 H u0 p0 c0 {1,S}
"""),
Species().from_adjacency_list("""
multiplicity 2
1 C u1 p0 c0 i13 {2,S} {3,S} {4,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
4 H u0 p0 c0 {1,S}
""")],
family='H_Abstraction',
kinetics=Arrhenius(A=(1e5, 'cm^3/(mol*s)'), Ea=(0, 'J/mol')))
rxn_cluster = [[rxn_labeled, rxn_unlabeled]]
apply_kinetic_isotope_effect_simple(rxn_cluster, self.database.kinetics)
expected_kie = ((1 / 1.008 + 1 / (13.01 + 1.008)) / (1 / 1.008 + 1 / (12.01 + 1.008))) ** 0.5
self.assertAlmostEqual(rxn_cluster[0][0].kinetics.A.value, 1e5 * expected_kie, places=-1)
def deflateReaction(rxn, molDict):
"""
This function deflates a single reaction, and uses the provided
dictionary to populate reactants/products/pairs with integer indices,
if possible.
If the Molecule object could not be found in the dictionary, a new
dictionary entry is created, creating a new Species object as the value
for the entry.
The reactants/products/pairs of both the forward and reverse reaction
object are populated with the value of the dictionary, either an
integer index, or either a Species object.
"""
for mol in itertools.chain(rxn.reactants, rxn.products):
if not mol in molDict:
molDict[mol] = Species(molecule=[mol])
rxn.reactants = [molDict[mol] for mol in rxn.reactants]
rxn.products = [molDict[mol] for mol in rxn.products]
rxn.pairs = [(molDict[reactant], molDict[product]) for reactant, product in rxn.pairs]
def create_species_from_smiles(smiles_dictionary):
"""
Creates a dictionary with user names as keys and specie objects as values
=========================== =======================================================================
Input Description
=========================== =======================================================================
smiles_dictionary A dictionary with user names as keys and SMILES strings as values
===================================================================================================
=========================== =======================================================================
Output Description
=========================== =======================================================================
user_species_dictionary A dictionary with user names as keys and species objects as values
===================================================================================================
"""
user_species_dictionary = {}
for (user_name, smiles_string) in smiles_dictionary.iteritems():
user_species_dictionary[user_name] = Species(
label=user_name).fromSMILES(smiles_string)
return user_species_dictionary
def test_mark_duplicate_reactions(self):
"""Test that we can properly mark duplicate reactions for Chemkin."""
s1 = Species().from_smiles('CC')
s2 = Species().from_smiles('[CH3]')
s3 = Species().from_smiles('[OH]')
s4 = Species().from_smiles('C[CH2]')
s5 = Species().from_smiles('O')
s6 = Species().from_smiles('[H]')
# Try initializing with duplicate=False
reaction_list = [
Reaction(reactants=[s1], products=[s2, s2], duplicate=False, kinetics=Arrhenius()),
Reaction(reactants=[s1], products=[s2, s2], duplicate=False, kinetics=Arrhenius()),
Reaction(reactants=[s1, s3], products=[s4, s5], duplicate=False, kinetics=Arrhenius()),
Reaction(reactants=[s1, s3], products=[s4, s5], duplicate=False, kinetics=Chebyshev()),
Reaction(reactants=[s1], products=[s4, s6], duplicate=False, kinetics=Arrhenius(), reversible=False),
Reaction(reactants=[s1], products=[s4, s6], duplicate=False, kinetics=Arrhenius(), reversible=False),
Reaction(reactants=[s5], products=[s3, s6], duplicate=False, kinetics=Arrhenius(), reversible=False),
Reaction(reactants=[s3, s6], products=[s5], duplicate=False, kinetics=Arrhenius(), reversible=False),
]
expected_flags = [True, True, False, False, True, True, False, False]
mark_duplicate_reactions(reaction_list)
duplicate_flags = [rxn.duplicate for rxn in reaction_list]
self.assertEqual(duplicate_flags, expected_flags)
# Try initializing with duplicate=True
reaction_list = [
Reaction(reactants=[s1], products=[s2, s2], duplicate=True, kinetics=Arrhenius()),
Reaction(reactants=[s1], products=[s2, s2], duplicate=True, kinetics=Arrhenius()),
Reaction(reactants=[s1, s3], products=[s4, s5], duplicate=True, kinetics=Arrhenius()),
Reaction(reactants=[s1, s3], products=[s4, s5], duplicate=True, kinetics=Chebyshev()),
Reaction(reactants=[s1], products=[s4, s6], duplicate=True, kinetics=Arrhenius(), reversible=False),
Reaction(reactants=[s1], products=[s4, s6], duplicate=True, kinetics=Arrhenius(), reversible=False),
Reaction(reactants=[s5], products=[s3, s6], duplicate=True, kinetics=Arrhenius(), reversible=False),
Reaction(reactants=[s3, s6], products=[s5], duplicate=True, kinetics=Arrhenius(), reversible=False),
]
mark_duplicate_reactions(reaction_list)
duplicate_flags = [rxn.duplicate for rxn in reaction_list]
self.assertEqual(duplicate_flags, expected_flags)
def testCorrectionGeneration(self):
"Test we can estimate solvation thermochemistry."
self.testCases = [
# solventName, soluteName, soluteSMILES, Hsolv, Gsolv
['water', 'acetic acid', 'C(C)(=O)O', -56500, -6700 * 4.184],
[
'water', 'naphthalene', 'C1=CC=CC2=CC=CC=C12', -42800,
-2390 * 4.184
],
['1-octanol', 'octane', 'CCCCCCCC', -40080, -4180 * 4.184],
['1-octanol', 'tetrahydrofuran', 'C1CCOC1', -28320, -3930 * 4.184],
['benzene', 'toluene', 'C1(=CC=CC=C1)C', -37660, -5320 * 4.184],
['benzene', '1,4-dioxane', 'C1COCCO1', -39030, -5210 * 4.184]
]
for solventName, soluteName, smiles, H, G in self.testCases:
species = Species(molecule=[Molecule(SMILES=smiles)])
soluteData = self.database.getSoluteData(species)
solventData = self.database.getSolventData(solventName)
solvationCorrection = self.database.getSolvationCorrection(
soluteData, solventData)
self.assertAlmostEqual(
solvationCorrection.enthalpy / 10000.,
H / 10000.,
0,
msg=
"Solvation enthalpy discrepancy ({2:.0f}!={3:.0f}) for {0} in {1}"
.format(soluteName, solventName, solvationCorrection.enthalpy,
H)) #0 decimal place, in 10kJ.
self.assertAlmostEqual(
solvationCorrection.gibbs / 10000.,
G / 10000.,
0,
msg=
"Solvation Gibbs free energy discrepancy ({2:.0f}!={3:.0f}) for {0} in {1}"
.format(soluteName, solventName, solvationCorrection.gibbs, G))
def test_singlet_vs_triplet(self):
adjlist_singlet = """
1 C u0 p1 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
"""
adjlist_triplet = """
multiplicity 3
1 C u2 p0 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
"""
singlet = Species(molecule=[Molecule().from_adjacency_list(adjlist_singlet)])
triplet = Species(molecule=[Molecule().from_adjacency_list(adjlist_triplet)])
singlet_aug_inchi = singlet.get_augmented_inchi()
triplet_aug_inchi = triplet.get_augmented_inchi()
self.assertTrue(singlet_aug_inchi != triplet_aug_inchi)
def testSymmetryNumberGeneration(self):
"""
Test we generate symmetry numbers correctly.
This uses the new thermo database to generate the H298, used
to select the stablest resonance isomer.
"""
for smiles, symm, H298, S298, Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500 in self.testCases:
molecule=Molecule(SMILES=smiles)
species = Species(molecule=molecule)
species.generateResonanceIsomers()
thermoData = self.database.getThermoDataFromGroups(Species(molecule=[species.molecule[0]]))
# pick the molecule with lowest H298
molecule = species.molecule[0]
for mol in species.molecule[1:]:
thermoData0 = self.database.getAllThermoData(Species(molecule=[mol]))[0][0]
for data in self.database.getAllThermoData(Species(molecule=[mol]))[1:]:
if data.getEnthalpy(298) < thermoData0.getEnthalpy(298):
thermoData0 = data
if thermoData0.getEnthalpy(298) < thermoData.getEnthalpy(298):
thermoData = thermoData0
molecule = mol
self.assertEqual(molecule.calculateSymmetryNumber(), symm, msg="Symmetry number error for {0}".format(smiles))
def testNewThermoGeneration(self):
"""
Test that the new ThermoDatabase generates appropriate thermo data.
"""
for smiles, symm, H298, S298, Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500 in self.testCases:
Cplist = [Cp300, Cp400, Cp500, Cp600, Cp800, Cp1000, Cp1500]
species = Species(molecule=[Molecule(SMILES=smiles)])
species.generateResonanceIsomers()
species.molecule[0]
thermoData = self.database.getThermoDataFromGroups(
Species(molecule=[species.molecule[0]]))
molecule = species.molecule[0]
for mol in species.molecule[1:]:
thermoData0 = self.database.getAllThermoData(
Species(molecule=[mol]))[0][0]
for data in self.database.getAllThermoData(
Species(molecule=[mol]))[1:]:
if data.getEnthalpy(298) < thermoData0.getEnthalpy(298):
thermoData0 = data
if thermoData0.getEnthalpy(298) < thermoData.getEnthalpy(298):
thermoData = thermoData0
molecule = mol
self.assertAlmostEqual(H298,
thermoData.getEnthalpy(298) / 4184,
places=1,
msg="H298 error for {0}".format(smiles))
self.assertAlmostEqual(S298,
thermoData.getEntropy(298) / 4.184,
places=1,
msg="S298 error for {0}".format(smiles))
for T, Cp in zip(self.Tlist, Cplist):
self.assertAlmostEqual(Cp,
thermoData.getHeatCapacity(T) / 4.184,
places=1,
msg="Cp{1} error for {0}".format(
smiles, T))
def setUpClass(cls):
"""
A method that is run before all unit tests in this class.
"""
cls.maxDiff = None
spc1 = Species().fromSMILES(str('CON=O'))
spc1.label = str('CONO')
spc2 = Species().fromSMILES(str('C[N+](=O)[O-]'))
spc2.label = str('CNO2')
rmg_reaction = Reaction(reactants=[spc1], products=[spc2])
cls.tsg1 = TSGuess(rmg_reaction=rmg_reaction, method='AutoTST', family='H_Abstraction')
xyz = """N 0.9177905887 0.5194617797 0.0000000000
H 1.8140204898 1.0381941417 0.0000000000
H -0.4763167868 0.7509348722 0.0000000000
N 0.9992350860 -0.7048575683 0.0000000000
N -1.4430010939 0.0274543367 0.0000000000
H -0.6371484821 -0.7497769134 0.0000000000
H -2.0093636431 0.0331190314 -0.8327683174
H -2.0093636431 0.0331190314 0.8327683174"""
cls.tsg2 = TSGuess(xyz=xyz)
def test_ccco_triplet(self):
adjlist = """
multiplicity 3
1 C u0 p0 c0 {2,D} {5,S} {6,S}
2 C u0 p0 c0 {1,D} {3,S} {7,S}
3 C u1 p0 c0 {2,S} {4,S} {8,S}
4 O u1 p2 c0 {3,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {3,S}
"""
mol = Molecule().from_adjacency_list(adjlist)
spc = Species(molecule=[mol])
spc.generate_resonance_structures()
aug_inchi = spc.get_augmented_inchi()
self.assertEqual(Species(molecule=[Molecule().from_augmented_inchi(aug_inchi)]).is_isomorphic(spc), True)
def test_add_atom_labels_for_reaction_2(self):
"""Test that addAtomLabelsForReaction can identify reactions with identical references
The molecule [CH]=C=C has resonance in this reaction"""
from rmgpy.data.rmg import getDB
s1 = Species().fromSMILES('C=C=C')
s2 = Species().fromSMILES('C=C=[CH]')
s3 = Species().fromSMILES('C#CC')
s2.generate_resonance_structures()
reactants = [s1, s2]
products = [s2, s3]
reaction = TemplateReaction(reactants=reactants,
products=products,
family='H_Abstraction')
family = getDB('kinetics').families['H_Abstraction']
print reaction.reactants
print reaction.products
family.addAtomLabelsForReaction(reaction, output_with_resonance=False)
# test that the reaction has labels
found_labels = []
for species in reaction.reactants:
for atom in species.molecule[0].atoms:
if atom.label != '':
found_labels.append(atom.label)
self.assertEqual(
len(found_labels), 3,
'wrong number of labels found {0}'.format(found_labels))
self.assertIn('*1', found_labels)
self.assertIn('*2', found_labels)
self.assertIn('*3', found_labels)
# test for the products too
found_labels = []
for species in reaction.products:
for atom in species.molecule[0].atoms:
if atom.label != '':
found_labels.append(atom.label)
self.assertEqual(len(found_labels), 3)
self.assertIn('*1', found_labels)
self.assertIn('*2', found_labels)
self.assertIn('*3', found_labels)
def test_CCCO_triplet(self):
adjlist = """
multiplicity 3
1 C u0 p0 c0 {2,D} {5,S} {6,S}
2 C u0 p0 c0 {1,D} {3,S} {7,S}
3 C u1 p0 c0 {2,S} {4,S} {8,S}
4 O u1 p2 c0 {3,S}
5 H u0 p0 c0 {1,S}
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {2,S}
8 H u0 p0 c0 {3,S}
"""
mol = Molecule().fromAdjacencyList(adjlist)
spc = Species(molecule=[mol])
spc.generateResonanceIsomers()
aug_inchi = spc.getAugmentedInChI()
self.assertEqual(
Species(molecule=[Molecule().fromAugmentedInChI(aug_inchi)
]).isIsomorphic(spc), True)
def loadEntry(
self,
index,
label,
solvent,
molecule=None,
reference=None,
referenceType='',
shortDesc='',
longDesc='',
):
spc = molecule
if molecule is not None:
try:
spc = Species().fromSMILES(molecule)
except:
logging.debug(
"Solvent '{0}' does not have a valid SMILES '{1}'".format(
label, molecule))
try:
spc = Species().fromAdjacencyList(molecule)
except:
logging.error(
"Can't understand '{0}' in solute library '{1}'".
format(molecule, self.name))
raise
spc.generate_resonance_structures()
self.entries[label] = Entry(
index=index,
label=label,
item=spc,
data=solvent,
reference=reference,
referenceType=referenceType,
shortDesc=shortDesc,
longDesc=longDesc.strip(),
)
def species_from_spc_info(
spc: dict,
resonance: bool = True,
) -> Optional[Species]:
"""
Generate a RMG Species from species info.
Args:
spc (dict): A single species info contains the species geom info.
resonance (bool): Whether generate resonance geom in the species dictionary.
Returns:
Species: The Species instance from spc.
"""
label = spc['label']
if 'adjlist' in spc:
return Species(label=label).from_adjacency_list(spc['adjlist'])
elif 'smiles' in spc:
return Species(label=label).from_smiles(spc['smiles'])
elif 'xyz' in spc:
species = Species(label=label)
species.set_structure(xyz_to_mol(spc['xyz']).to_smiles())
return species
