class ArkaneSpecies(RMGObject):
"""
A class for archiving an Arkane species including its statmech data into .yml files
"""
def __init__(self, species=None, conformer=None, author='', level_of_theory='', model_chemistry='',
frequency_scale_factor=None, use_hindered_rotors=None, use_bond_corrections=None, atom_energies='',
chemkin_thermo_string='', smiles=None, adjacency_list=None, inchi=None, inchi_key=None, xyz=None,
molecular_weight=None, symmetry_number=None, transport_data=None, energy_transfer_model=None,
thermo=None, thermo_data=None, label=None, datetime=None, RMG_version=None, reactants=None,
products=None, reaction_label=None, is_ts=None):
# reactants/products/reaction_label need to be in the init() to avoid error when loading a TS YAML file,
# but we don't use them
if species is None and conformer is None:
# Expecting to get a species or a TS when generating the object within Arkane,
# or a conformer when parsing from YAML.
raise ValueError('No species (or TS) or conformer was passed to the ArkaneSpecies object')
if conformer is not None:
self.conformer = conformer
if label is None and species is not None:
self.label = species.label
else:
self.label = label
self.author = author
self.level_of_theory = level_of_theory
self.model_chemistry = model_chemistry
self.frequency_scale_factor = frequency_scale_factor
self.use_hindered_rotors = use_hindered_rotors
self.use_bond_corrections = use_bond_corrections
self.atom_energies = atom_energies
self.xyz = xyz
self.molecular_weight = molecular_weight
self.symmetry_number = symmetry_number
self.is_ts = is_ts if is_ts is not None else isinstance(species, TransitionState)
if not self.is_ts:
self.chemkin_thermo_string = chemkin_thermo_string
self.smiles = smiles
self.adjacency_list = adjacency_list
self.inchi = inchi
self.inchi_key = inchi_key
self.transport_data = transport_data
self.energy_transfer_model = energy_transfer_model
self.thermo = thermo
self.thermo_data = thermo_data
else:
# initialize TS-related attributes
self.imaginary_frequency = None
self.reaction_label = ''
self.reactants = list()
self.products = list()
if species is not None:
self.update_species_attributes(species)
self.RMG_version = RMG_version if RMG_version is not None else __version__
self.datetime = datetime if datetime is not None else time.strftime("%Y-%m-%d %H:%M")
def __repr__(self):
"""
Return a string representation that can be used to reconstruct the object
"""
result = '{0!r}'.format(self.__class__.__name__)
result += '{'
for key, value in self.as_dict().iteritems():
if key != 'class':
result += '{0!r}: {1!r}'.format(str(key), str(value))
result += '}'
return result
def update_species_attributes(self, species=None):
"""
Update the object with a new species/TS (while keeping non-species-dependent attributes unchanged)
"""
if species is None:
raise ValueError('No species was passed to ArkaneSpecies')
self.label = species.label
if isinstance(species, TransitionState):
self.imaginary_frequency = species.frequency
if species.conformer is not None:
self.conformer = species.conformer
self.xyz = self.update_xyz_string()
elif species.molecule is not None and len(species.molecule) > 0:
self.smiles = species.molecule[0].toSMILES()
self.adjacency_list = species.molecule[0].toAdjacencyList()
try:
inchi = toInChI(species.molecule[0], backend='try-all', aug_level=0)
except ValueError:
inchi = ''
try:
inchi_key = toInChIKey(species.molecule[0], backend='try-all', aug_level=0)
except ValueError:
inchi_key = ''
self.inchi = inchi
self.inchi_key = inchi_key
if species.conformer is not None:
self.conformer = species.conformer
self.xyz = self.update_xyz_string()
self.molecular_weight = species.molecularWeight
if species.symmetryNumber != -1:
self.symmetry_number = species.symmetryNumber
if species.transportData is not None:
self.transport_data = species.transportData # called `collisionModel` in Arkane
if species.energyTransferModel is not None:
self.energy_transfer_model = species.energyTransferModel
if species.thermo is not None:
self.thermo = species.thermo.as_dict()
thermo_data = species.getThermoData()
h298 = thermo_data.getEnthalpy(298) / 4184.
s298 = thermo_data.getEntropy(298) / 4.184
cp = dict()
for t in [300,400,500,600,800,1000,1500,2000,2400]:
temp_str = '{0} K'.format(t)
cp[temp_str] = '{0:.2f}'.format(thermo_data.getHeatCapacity(t) / 4.184)
self.thermo_data = {'H298': '{0:.2f} kcal/mol'.format(h298),
'S298': '{0:.2f} cal/mol*K'.format(s298),
'Cp (cal/mol*K)': cp}
def update_xyz_string(self):
if self.conformer is not None and self.conformer.number is not None:
# generate the xyz-format string from the Conformer coordinates
xyz_string = '{0}\n{1}'.format(len(self.conformer.number.value_si), self.label)
for i, coorlist in enumerate(self.conformer.coordinates.value_si):
for element in elementList:
if element.number == int(self.conformer.number.value_si[i]):
element_symbol = element.symbol
break
else:
raise ValueError('Could not find element symbol corresponding to atom number {0}'.format(
self.conformer.number.value_si[i]))
xyz_string += '\n{0} {1} {2} {3}'.format(element_symbol,
coorlist[0],
coorlist[1],
coorlist[2])
else:
xyz_string = ''
return xyz_string
def save_yaml(self, path):
"""
Save the species with all statMech data to a .yml file
"""
if not os.path.exists(os.path.join(os.path.abspath(path), 'species', '')):
os.mkdir(os.path.join(os.path.abspath(path), 'species', ''))
valid_chars = "-_.()<=>+ %s%s" % (string.ascii_letters, string.digits)
filename = os.path.join('species',
''.join(c for c in self.label if c in valid_chars) + '.yml')
full_path = os.path.join(path, filename)
with open(full_path, 'w') as f:
yaml.dump(data=self.as_dict(), stream=f)
logging.debug('Dumping species {0} data as {1}'.format(self.label, filename))
def load_yaml(self, path, species, pdep=False):
"""
Load the all statMech data from the .yml file in `path` into `species`
`pdep` is a boolean specifying whether or not jobList includes a pressureDependentJob.
"""
logging.info('Loading statistical mechanics parameters for {0} from .yml file...'.format(species.label))
with open(path, 'r') as f:
data = yaml.safe_load(stream=f)
try:
if species.label != data['label']:
logging.debug('Found different labels for species: {0} in input file, and {1} in the .yml file. '
'Using the label "{0}" for this species.'.format(species.label, data['label']))
except KeyError:
# Lacking label in the YAML file is strange, but accepted
logging.debug('Did not find label for species {0} in .yml file.'.format(species.label))
try:
class_name = data['class']
except KeyError:
raise KeyError("Can only make objects if the `class` attribute in the dictionary is known")
if class_name != 'ArkaneSpecies':
raise KeyError("Expected a ArkaneSpecies object, but got {0}".format(class_name))
del data['class']
class_dict = {'ScalarQuantity': ScalarQuantity,
'ArrayQuantity': ArrayQuantity,
'Conformer': Conformer,
'LinearRotor': LinearRotor,
'NonlinearRotor': NonlinearRotor,
'KRotor': KRotor,
'SphericalTopRotor': SphericalTopRotor,
'HinderedRotor': HinderedRotor,
'FreeRotor': FreeRotor,
'IdealGasTranslation': IdealGasTranslation,
'HarmonicOscillator': HarmonicOscillator,
'TransportData': TransportData,
'SingleExponentialDown': SingleExponentialDown,
'Wilhoit': Wilhoit,
'NASA': NASA,
}
freq_data = None
if 'imaginary_frequency' in data:
freq_data = data['imaginary_frequency']
del data['imaginary_frequency']
self.make_object(data=data, class_dict=class_dict)
if freq_data is not None:
self.imaginary_frequency = ScalarQuantity()
self.imaginary_frequency.make_object(data=freq_data, class_dict=dict())
self.adjacency_list = data['adjacency_list'] if 'adjacency_list' in data else None
self.inchi = data['inchi'] if 'inchi' in data else None
self.smiles = data['smiles'] if 'smiles' in data else None
self.is_ts = data['is_ts'] if 'is_ts' in data else False
if pdep and not self.is_ts and (self.transport_data is None or self.energy_transfer_model is None):
raise ValueError('Transport data and an energy transfer model must be given if pressure-dependent '
'calculations are requested. Check file {0}'.format(path))
if pdep and not self.is_ts and self.smiles is None and self.adjacency_list is None\
and self.inchi is None and self.molecular_weight is None:
raise ValueError('The molecular weight was not specified, and a structure was not given so it could '
'not be calculated. Specify either the molecular weight or structure if '
'pressure-dependent calculations are requested. Check file {0}'.format(path))
logging.debug("Parsed all YAML objects")
class ArkaneSpecies(RMGObject):
"""
A class for archiving an Arkane species including its statmech data into .yml files
"""
def __init__(self,
species=None,
conformer=None,
author='',
level_of_theory='',
model_chemistry='',
frequency_scale_factor=None,
use_hindered_rotors=None,
use_bond_corrections=None,
atom_energies='',
chemkin_thermo_string='',
smiles=None,
adjacency_list=None,
inchi=None,
inchi_key=None,
xyz=None,
molecular_weight=None,
symmetry_number=None,
transport_data=None,
energy_transfer_model=None,
thermo=None,
thermo_data=None,
label=None,
datetime=None,
RMG_version=None,
reactants=None,
products=None,
reaction_label=None,
is_ts=None,
charge=None,
formula=None,
multiplicity=None):
# reactants/products/reaction_label need to be in the init() to avoid error when loading a TS YAML file,
# but we don't use them
super(ArkaneSpecies, self).__init__()
if species is None and conformer is None:
# Expecting to get a species or a TS when generating the object within Arkane,
# or a conformer when parsing from YAML.
raise ValueError(
'No species (or TS) or conformer was passed to the ArkaneSpecies object'
)
if conformer is not None:
self.conformer = conformer
if label is None and species is not None:
self.label = species.label
else:
self.label = label
self.author = author
self.level_of_theory = level_of_theory
self.model_chemistry = model_chemistry
self.frequency_scale_factor = frequency_scale_factor
self.use_hindered_rotors = use_hindered_rotors
self.use_bond_corrections = use_bond_corrections
self.atom_energies = atom_energies
self.xyz = xyz
self.molecular_weight = molecular_weight
self.symmetry_number = symmetry_number
self.charge = charge
self.multiplicity = multiplicity
self.is_ts = is_ts if is_ts is not None else isinstance(
species, TransitionState)
if not self.is_ts:
self.chemkin_thermo_string = chemkin_thermo_string
self.smiles = smiles
self.adjacency_list = adjacency_list
self.inchi = inchi
self.inchi_key = inchi_key
self.transport_data = transport_data
self.energy_transfer_model = energy_transfer_model
self.thermo = thermo
self.thermo_data = thermo_data
self.formula = formula
else:
# initialize TS-related attributes
self.imaginary_frequency = None
self.reaction_label = ''
self.reactants = list()
self.products = list()
if species is not None:
self.update_species_attributes(species)
self.RMG_version = RMG_version if RMG_version is not None else __version__
self.datetime = datetime if datetime is not None else time.strftime(
"%Y-%m-%d %H:%M")
def __repr__(self):
"""
Return a string representation that can be used to reconstruct the object
"""
result = '{0!r}'.format(self.__class__.__name__)
result += '{'
for key, value in self.as_dict().items():
if key != 'class':
result += '{0!r}: {1!r}'.format(str(key), str(value))
result += '}'
return result
def update_species_attributes(self, species=None):
"""
Update the object with a new species/TS (while keeping non-species-dependent attributes unchanged)
"""
if species is None:
raise ValueError('No species was passed to ArkaneSpecies')
# Don't overwrite the label if it already exists
self.label = self.label or species.label
if isinstance(species, TransitionState):
self.imaginary_frequency = species.frequency
if species.conformer is not None:
self.conformer = species.conformer
self.xyz = self.update_xyz_string()
elif species.molecule is not None and len(species.molecule) > 0:
self.smiles = species.molecule[0].to_smiles()
self.adjacency_list = species.molecule[0].to_adjacency_list()
self.charge = species.molecule[0].get_net_charge()
self.multiplicity = species.molecule[0].multiplicity
self.formula = species.molecule[0].get_formula()
try:
inchi = to_inchi(species.molecule[0],
backend='try-all',
aug_level=0)
except ValueError:
inchi = ''
try:
inchi_key = to_inchi_key(species.molecule[0],
backend='try-all',
aug_level=0)
except ValueError:
inchi_key = ''
self.inchi = inchi
self.inchi_key = inchi_key
if species.conformer is not None:
self.conformer = species.conformer
self.xyz = self.update_xyz_string()
self.molecular_weight = species.molecular_weight
if species.symmetry_number != -1:
self.symmetry_number = species.symmetry_number
if species.transport_data is not None:
self.transport_data = species.transport_data # called `collisionModel` in Arkane
if species.energy_transfer_model is not None:
self.energy_transfer_model = species.energy_transfer_model
if species.thermo is not None:
self.thermo = species.thermo.as_dict()
data = species.get_thermo_data()
h298 = data.get_enthalpy(298) / 4184.
s298 = data.get_entropy(298) / 4.184
temperatures = np.array(
[300, 400, 500, 600, 800, 1000, 1500, 2000, 2400])
cp = []
for t in temperatures:
cp.append(data.get_heat_capacity(t) / 4.184)
self.thermo_data = ThermoData(
H298=(h298, 'kcal/mol'),
S298=(s298, 'cal/(mol*K)'),
Tdata=(temperatures, 'K'),
Cpdata=(cp, 'cal/(mol*K)'),
)
def update_xyz_string(self):
"""
Generate an xyz string built from self.conformer, and standardize the result
Returns:
str: 3D coordinates in an XYZ format.
"""
xyz_list = list()
if self.conformer is not None and self.conformer.number is not None:
# generate the xyz-format string from self.conformer.coordinates and self.conformer.number
xyz_list.append(str(len(self.conformer.number.value_si)))
xyz_list.append(self.label)
for number, coordinate in zip(self.conformer.number.value_si,
self.conformer.coordinates.value_si):
element_symbol = get_element(int(number)).symbol
row = '{0:4}'.format(element_symbol)
row += '{0:14.8f}{1:14.8f}{2:14.8f}'.format(
*(coordinate * 1e10).tolist()) # convert m to Angstrom
xyz_list.append(row)
return '\n'.join(xyz_list)
def save_yaml(self, path):
"""
Save the species with all statMech data to a .yml file
"""
if not os.path.exists(
os.path.join(os.path.abspath(path), 'species', '')):
os.mkdir(os.path.join(os.path.abspath(path), 'species', ''))
valid_chars = "-_.()<=>+ %s%s" % (string.ascii_letters, string.digits)
filename = os.path.join(
'species',
''.join(c for c in self.label if c in valid_chars) + '.yml')
full_path = os.path.join(path, filename)
with open(full_path, 'w') as f:
yaml.dump(data=self.as_dict(), stream=f)
logging.debug('Dumping species {0} data as {1}'.format(
self.label, filename))
def load_yaml(self, path, label=None, pdep=False):
"""
Load the all statMech data from the .yml file in `path` into `species`
`pdep` is a boolean specifying whether or not job_list includes a pressureDependentJob.
"""
yml_file = os.path.basename(path)
if label:
logging.info(
'Loading statistical mechanics parameters for {0} from {1} file...'
.format(label, yml_file))
else:
logging.info(
'Loading statistical mechanics parameters from {0} file...'.
format(yml_file))
with open(path, 'r') as f:
content = f.read()
content = replace_yaml_syntax(content, label)
data = yaml.safe_load(stream=content)
if label:
# First, warn the user if the label doesn't match
try:
if label != data['label']:
logging.debug(
'Found different labels for species: {0} in input file, and {1} in the .yml file. '
'Using the label "{0}" for this species.'.format(
label, data['label']))
except KeyError:
# Lacking label in the YAML file is strange, but accepted
logging.debug(
'Did not find label for species {0} in .yml file.'.format(
label))
# Then, set the ArkaneSpecies label to the user supplied label
data['label'] = label
try:
class_name = data['class']
except KeyError:
raise KeyError(
"Can only make objects if the `class` attribute in the dictionary is known"
)
if class_name != 'ArkaneSpecies':
raise KeyError(
"Expected a ArkaneSpecies object, but got {0}".format(
class_name))
del data['class']
freq_data = None
if 'imaginary_frequency' in data:
freq_data = data['imaginary_frequency']
del data['imaginary_frequency']
if not data['is_ts']:
if 'smiles' in data:
data['species'] = Species(smiles=data['smiles'])
elif 'adjacency_list' in data:
data['species'] = Species().from_adjacency_list(
data['adjacency_list'])
elif 'inchi' in data:
data['species'] = Species(inchi=data['inchi'])
else:
raise ValueError(
'Cannot load ArkaneSpecies from YAML file {0}. Either `smiles`, `adjacency_list`, or '
'InChI must be specified'.format(path))
# Finally, set the species label so that the special attributes are updated properly
data['species'].label = data['label']
self.make_object(data=data, class_dict=ARKANE_CLASS_DICT)
if freq_data is not None:
self.imaginary_frequency = ScalarQuantity()
self.imaginary_frequency.make_object(data=freq_data,
class_dict=ARKANE_CLASS_DICT)
if pdep and not self.is_ts and self.smiles is None and self.adjacency_list is None \
and self.inchi is None and self.molecular_weight is None:
raise ValueError(
'The molecular weight was not specified, and a structure was not given so it could '
'not be calculated. Specify either the molecular weight or structure if '
'pressure-dependent calculations are requested. Check file {0}'
.format(path))
logging.debug("Parsed all YAML objects")
class ArkaneSpecies(RMGObject):
"""
A class for archiving an Arkane species including its statmech data into .yml files
"""
def __init__(self,
species=None,
conformer=None,
author='',
level_of_theory='',
model_chemistry='',
frequency_scale_factor=None,
use_hindered_rotors=None,
use_bond_corrections=None,
atom_energies='',
chemkin_thermo_string='',
smiles=None,
adjacency_list=None,
inchi=None,
inchi_key=None,
xyz=None,
molecular_weight=None,
symmetry_number=None,
transport_data=None,
energy_transfer_model=None,
thermo=None,
thermo_data=None,
label=None,
datetime=None,
RMG_version=None,
reactants=None,
products=None,
reaction_label=None,
is_ts=None):
# reactants/products/reaction_label need to be in the init() to avoid error when loading a TS YAML file,
# but we don't use them
if species is None and conformer is None:
# Expecting to get a species or a TS when generating the object within Arkane,
# or a conformer when parsing from YAML.
raise ValueError(
'No species (or TS) or conformer was passed to the ArkaneSpecies object'
)
if conformer is not None:
self.conformer = conformer
if label is None and species is not None:
self.label = species.label
else:
self.label = label
self.author = author
self.level_of_theory = level_of_theory
self.model_chemistry = model_chemistry
self.frequency_scale_factor = frequency_scale_factor
self.use_hindered_rotors = use_hindered_rotors
self.use_bond_corrections = use_bond_corrections
self.atom_energies = atom_energies
self.xyz = xyz
self.molecular_weight = molecular_weight
self.symmetry_number = symmetry_number
self.is_ts = is_ts if is_ts is not None else isinstance(
species, TransitionState)
if not self.is_ts:
self.chemkin_thermo_string = chemkin_thermo_string
self.smiles = smiles
self.adjacency_list = adjacency_list
self.inchi = inchi
self.inchi_key = inchi_key
self.transport_data = transport_data
self.energy_transfer_model = energy_transfer_model
self.thermo = thermo
self.thermo_data = thermo_data
else:
# initialize TS-related attributes
self.imaginary_frequency = None
self.reaction_label = ''
self.reactants = list()
self.products = list()
if species is not None:
self.update_species_attributes(species)
self.RMG_version = RMG_version if RMG_version is not None else __version__
self.datetime = datetime if datetime is not None else time.strftime(
"%Y-%m-%d %H:%M")
def __repr__(self):
"""
Return a string representation that can be used to reconstruct the object
"""
result = '{0!r}'.format(self.__class__.__name__)
result += '{'
for key, value in self.as_dict().iteritems():
if key != 'class':
result += '{0!r}: {1!r}'.format(str(key), str(value))
result += '}'
return result
def update_species_attributes(self, species=None):
"""
Update the object with a new species/TS (while keeping non-species-dependent attributes unchanged)
"""
if species is None:
raise ValueError('No species was passed to ArkaneSpecies')
self.label = species.label
if isinstance(species, TransitionState):
self.imaginary_frequency = species.frequency
if species.conformer is not None:
self.conformer = species.conformer
self.xyz = self.update_xyz_string()
elif species.molecule is not None and len(species.molecule) > 0:
self.smiles = species.molecule[0].toSMILES()
self.adjacency_list = species.molecule[0].toAdjacencyList()
try:
inchi = toInChI(species.molecule[0],
backend='try-all',
aug_level=0)
except ValueError:
inchi = ''
try:
inchi_key = toInChIKey(species.molecule[0],
backend='try-all',
aug_level=0)
except ValueError:
inchi_key = ''
self.inchi = inchi
self.inchi_key = inchi_key
if species.conformer is not None:
self.conformer = species.conformer
self.xyz = self.update_xyz_string()
self.molecular_weight = species.molecularWeight
if species.symmetryNumber != -1:
self.symmetry_number = species.symmetryNumber
if species.transportData is not None:
self.transport_data = species.transportData # called `collisionModel` in Arkane
if species.energyTransferModel is not None:
self.energy_transfer_model = species.energyTransferModel
if species.thermo is not None:
self.thermo = species.thermo.as_dict()
thermo_data = species.getThermoData()
h298 = thermo_data.getEnthalpy(298) / 4184.
s298 = thermo_data.getEntropy(298) / 4.184
cp = dict()
for t in [300, 400, 500, 600, 800, 1000, 1500, 2000, 2400]:
temp_str = '{0} K'.format(t)
cp[temp_str] = '{0:.2f}'.format(
thermo_data.getHeatCapacity(t) / 4.184)
self.thermo_data = {
'H298': '{0:.2f} kcal/mol'.format(h298),
'S298': '{0:.2f} cal/mol*K'.format(s298),
'Cp (cal/mol*K)': cp
}
def update_xyz_string(self):
if self.conformer is not None and self.conformer.number is not None:
# generate the xyz-format string from the Conformer coordinates
xyz_string = '{0}\n{1}'.format(len(self.conformer.number.value_si),
self.label)
for i, coorlist in enumerate(self.conformer.coordinates.value_si):
for element in elementList:
if element.number == int(
self.conformer.number.value_si[i]):
element_symbol = element.symbol
break
else:
raise ValueError(
'Could not find element symbol corresponding to atom number {0}'
.format(self.conformer.number.value_si[i]))
xyz_string += '\n{0} {1} {2} {3}'.format(
element_symbol, coorlist[0], coorlist[1], coorlist[2])
else:
xyz_string = ''
return xyz_string
def save_yaml(self, path):
"""
Save the species with all statMech data to a .yml file
"""
if not os.path.exists(
os.path.join(os.path.abspath(path), 'species', '')):
os.mkdir(os.path.join(os.path.abspath(path), 'species', ''))
valid_chars = "-_.()<=>+ %s%s" % (string.ascii_letters, string.digits)
filename = os.path.join(
'species',
''.join(c for c in self.label if c in valid_chars) + '.yml')
full_path = os.path.join(path, filename)
with open(full_path, 'w') as f:
yaml.dump(data=self.as_dict(), stream=f)
logging.debug('Dumping species {0} data as {1}'.format(
self.label, filename))
def load_yaml(self, path, species, pdep=False):
"""
Load the all statMech data from the .yml file in `path` into `species`
`pdep` is a boolean specifying whether or not jobList includes a pressureDependentJob.
"""
logging.info(
'Loading statistical mechanics parameters for {0} from .yml file...'
.format(species.label))
with open(path, 'r') as f:
data = yaml.safe_load(stream=f)
try:
if species.label != data['label']:
logging.debug(
'Found different labels for species: {0} in input file, and {1} in the .yml file. '
'Using the label "{0}" for this species.'.format(
species.label, data['label']))
except KeyError:
# Lacking label in the YAML file is strange, but accepted
logging.debug(
'Did not find label for species {0} in .yml file.'.format(
species.label))
try:
class_name = data['class']
except KeyError:
raise KeyError(
"Can only make objects if the `class` attribute in the dictionary is known"
)
if class_name != 'ArkaneSpecies':
raise KeyError(
"Expected a ArkaneSpecies object, but got {0}".format(
class_name))
del data['class']
class_dict = {
'ScalarQuantity': ScalarQuantity,
'ArrayQuantity': ArrayQuantity,
'Conformer': Conformer,
'LinearRotor': LinearRotor,
'NonlinearRotor': NonlinearRotor,
'KRotor': KRotor,
'SphericalTopRotor': SphericalTopRotor,
'HinderedRotor': HinderedRotor,
'FreeRotor': FreeRotor,
'IdealGasTranslation': IdealGasTranslation,
'HarmonicOscillator': HarmonicOscillator,
'TransportData': TransportData,
'SingleExponentialDown': SingleExponentialDown,
'Wilhoit': Wilhoit,
'NASA': NASA,
}
freq_data = None
if 'imaginary_frequency' in data:
freq_data = data['imaginary_frequency']
del data['imaginary_frequency']
self.make_object(data=data, class_dict=class_dict)
if freq_data is not None:
self.imaginary_frequency = ScalarQuantity()
self.imaginary_frequency.make_object(data=freq_data,
class_dict=dict())
self.adjacency_list = data[
'adjacency_list'] if 'adjacency_list' in data else None
self.inchi = data['inchi'] if 'inchi' in data else None
self.smiles = data['smiles'] if 'smiles' in data else None
self.is_ts = data['is_ts'] if 'is_ts' in data else False
if pdep and not self.is_ts and (self.transport_data is None
or self.energy_transfer_model is None):
raise ValueError(
'Transport data and an energy transfer model must be given if pressure-dependent '
'calculations are requested. Check file {0}'.format(path))
if pdep and not self.is_ts and self.smiles is None and self.adjacency_list is None\
and self.inchi is None and self.molecular_weight is None:
raise ValueError(
'The molecular weight was not specified, and a structure was not given so it could '
'not be calculated. Specify either the molecular weight or structure if '
'pressure-dependent calculations are requested. Check file {0}'
.format(path))
logging.debug("Parsed all YAML objects")
