def transitionState(label, *args, **kwargs):
"""Load a transition state from an input file"""
global transition_state_dict
if label in transition_state_dict:
raise ValueError(
'Multiple occurrences of transition state with label {0!r}.'.
format(label))
logging.info('Loading transition state {0}...'.format(label))
ts = TransitionState(label=label)
transition_state_dict[label] = ts
if len(args) == 1 and len(kwargs) == 0:
# The argument is a path to a conformer input file
path = args[0]
job = StatMechJob(species=ts, path=path)
job_list.append(job)
elif len(args) == 0:
# The species parameters are given explicitly
E0 = None
modes = []
spin_multiplicity = 1
optical_isomers = 1
frequency = None
for key, value in kwargs.items():
if key == 'E0':
E0 = value
elif key == 'modes':
modes = value
elif key == 'spinMultiplicity':
spin_multiplicity = value
elif key == 'opticalIsomers':
optical_isomers = value
elif key == 'frequency':
frequency = value
else:
raise TypeError(
'transition_state() got an unexpected keyword argument {0!r}.'
.format(key))
ts.conformer = Conformer(E0=E0,
modes=modes,
spin_multiplicity=spin_multiplicity,
optical_isomers=optical_isomers)
ts.frequency = frequency
else:
if len(args) == 0 and len(kwargs) == 0:
raise InputError(
'The transition_state needs to reference a quantum job file or contain kinetic information.'
)
raise InputError(
'The transition_state can only link a quantum job or directly input information, not both.'
)
return ts
def transitionState(label, *args, **kwargs):
global transitionStateDict
if label in transitionStateDict:
raise ValueError(
'Multiple occurrences of transition state with label {0!r}.'.
format(label))
logging.info('Loading transition state {0}...'.format(label))
ts = TransitionState(label=label)
transitionStateDict[label] = ts
if len(args) == 1 and len(kwargs) == 0:
# The argument is a path to a conformer input file
path = args[0]
job = StatMechJob(species=ts, path=path)
jobList.append(job)
elif len(args) == 0 and len(kwargs) > 0:
# The species parameters are given explicitly
E0 = None
modes = []
spinMultiplicity = 1
opticalIsomers = 1
frequency = None
for key, value in kwargs.items():
if key == 'E0':
E0 = value
elif key == 'modes':
modes = value
elif key == 'spinMultiplicity':
spinMultiplicity = value
elif key == 'opticalIsomers':
opticalIsomers = value
elif key == 'frequency':
frequency = value
else:
raise TypeError(
'transitionState() got an unexpected keyword argument {0!r}.'
.format(key))
ts.conformer = Conformer(E0=E0,
modes=modes,
spinMultiplicity=spinMultiplicity,
opticalIsomers=opticalIsomers)
ts.frequency = frequency
return ts
def transitionState(label, *args, **kwargs):
global transitionStateDict
if label in transitionStateDict:
raise ValueError('Multiple occurrences of transition state with label {0!r}.'.format(label))
logging.info('Loading transition state {0}...'.format(label))
ts = TransitionState(label=label)
transitionStateDict[label] = ts
if len(args) == 1 and len(kwargs) == 0:
# The argument is a path to a conformer input file
path = args[0]
job = StatMechJob(species=ts, path=path)
jobList.append(job)
elif len(args) == 0:
# The species parameters are given explicitly
E0 = None
modes = []
spinMultiplicity = 1
opticalIsomers = 1
frequency = None
for key, value in kwargs.items():
if key == 'E0':
E0 = value
elif key == 'modes':
modes = value
elif key == 'spinMultiplicity':
spinMultiplicity = value
elif key == 'opticalIsomers':
opticalIsomers = value
elif key == 'frequency':
frequency = value
else:
raise TypeError('transitionState() got an unexpected keyword argument {0!r}.'.format(key))
ts.conformer = Conformer(E0=E0, modes=modes, spinMultiplicity=spinMultiplicity, opticalIsomers=opticalIsomers)
ts.frequency = frequency
else:
if len(args) == 0 and len(kwargs) == 0:
raise InputError('The transitionState needs to reference a quantum job file or contain kinetic information.')
raise InputError('The transitionState can only link a quantum job or directly input information, not both.')
return ts