def Hfus(T=298.15, P=101325, MW=None, AvailableMethods=False, Method=None, CASRN=''): # pragma: no cover
'''This function handles the calculation of a chemical's enthalpy of fusion.
Generally this, is used by the chemical class, as all parameters are passed.
Calling the function directly works okay.
Enthalpy of fusion is a weak function of pressure, and its effects are
neglected.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more complete object-oriented interface.
'''
def list_methods():
methods = []
if CASRN in CRCHfus_data.index:
methods.append('CRC, at melting point')
methods.append('None')
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
# This is the calculate, given the method section
if Method == 'CRC, at melting point':
_Hfus = CRCHfus_data.at[CASRN, 'Hfus']
elif Method == 'None' or not MW:
_Hfus = None
else:
raise Exception('Failure in in function')
_Hfus = property_molar_to_mass(_Hfus, MW)
return _Hfus
def Hfus(T=298.15, P=101325, MW=None, AvailableMethods=False, Method=None, CASRN=''): # pragma: no cover
'''This function handles the calculation of a chemical's enthalpy of fusion.
Generally this, is used by the chemical class, as all parameters are passed.
Calling the function directly works okay.
Enthalpy of fusion is a weak function of pressure, and its effects are
neglected.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more complete object-oriented interface.
'''
def list_methods():
methods = []
if CASRN in CRCHfus_data.index:
methods.append('CRC, at melting point')
methods.append('None')
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
# This is the calculate, given the method section
if Method == 'CRC, at melting point':
_Hfus = CRCHfus_data.at[CASRN, 'Hfus']
elif Method == 'None' or not MW:
_Hfus = None
else:
raise Exception('Failure in in function')
_Hfus = property_molar_to_mass(_Hfus, MW)
return _Hfus
def Hsub(T=298.15, P=101325, MW=None, AvailableMethods=False, Method=None, CASRN=''): # pragma: no cover
'''This function handles the calculation of a chemical's enthalpy of sublimation.
Generally this, is used by the chemical class, as all parameters are passed.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more complete object-oriented interface.
'''
def list_methods():
methods = []
# if Hfus(T=T, P=P, MW=MW, CASRN=CASRN) and Hvap(T=T, P=P, MW=MW, CASRN=CASRN):
# methods.append('Hfus + Hvap')
if CASRN in GharagheiziHsub_data.index:
methods.append('Ghazerati Appendix, at 298K')
methods.append('None')
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
# This is the calculate, given the method section
# if Method == 'Hfus + Hvap':
# p1 = Hfus(T=T, P=P, MW=MW, CASRN=CASRN)
# p2 = Hvap(T=T, P=P, MW=MW, CASRN=CASRN)
# if p1 and p2:
# _Hsub = p1 + p2
# else:
# _Hsub = None
if Method == 'Ghazerati Appendix, at 298K':
_Hsub = float(GharagheiziHsub_data.at[CASRN, 'Hsub'])
elif Method == 'None' or not _Hsub or not MW:
return None
else:
raise Exception('Failure in in function')
_Hsub = property_molar_to_mass(_Hsub, MW)
return _Hsub
def Hsub(T=298.15, P=101325, MW=None, AvailableMethods=False, Method=None, CASRN=''): # pragma: no cover
'''This function handles the calculation of a chemical's enthalpy of sublimation.
Generally this, is used by the chemical class, as all parameters are passed.
This API is considered experimental, and is expected to be removed in a
future release in favor of a more complete object-oriented interface.
'''
def list_methods():
methods = []
# if Hfus(T=T, P=P, MW=MW, CASRN=CASRN) and Hvap(T=T, P=P, MW=MW, CASRN=CASRN):
# methods.append('Hfus + Hvap')
if CASRN in GharagheiziHsub_data.index:
methods.append('Ghazerati Appendix, at 298K')
methods.append('None')
return methods
if AvailableMethods:
return list_methods()
if not Method:
Method = list_methods()[0]
# This is the calculate, given the method section
# if Method == 'Hfus + Hvap':
# p1 = Hfus(T=T, P=P, MW=MW, CASRN=CASRN)
# p2 = Hvap(T=T, P=P, MW=MW, CASRN=CASRN)
# if p1 and p2:
# _Hsub = p1 + p2
# else:
# _Hsub = None
if Method == 'Ghazerati Appendix, at 298K':
_Hsub = float(GharagheiziHsub_data.at[CASRN, 'Hsub'])
elif Method == 'None' or not _Hsub or not MW:
return None
else:
raise Exception('Failure in in function')
_Hsub = property_molar_to_mass(_Hsub, MW)
return _Hsub
def __init__(self, IDs=None, zs=None, ws=None, Vfls=None, Vfgs=None,
ns=None, ms=None, Qls=None, Qgs=None,
n=None, m=None, Q=None, T=298.15, P=101325, V_TP=(None, None)):
composition_options = (zs, ws, Vfls, Vfgs, ns, ms, Qls, Qgs)
composition_option_count = sum(i is not None for i in composition_options)
if hasattr(IDs, 'strip') or (type(IDs) == list and len(IDs) == 1):
pass # one component only - do not raise an exception
elif composition_option_count < 1:
raise Exception("No composition information is provided; one of "
"'ws', 'zs', 'Vfls', 'Vfgs', 'ns', 'ms', 'Qls' or "
"'Qgs' must be specified")
elif composition_option_count > 1:
raise Exception("More than one source of composition information "
"is provided; only one of "
"'ws', 'zs', 'Vfls', 'Vfgs', 'ns', 'ms', 'Qls' or "
"'Qgs' can be specified")
# if more than 1 of composition_options is given, raise an exception
flow_options = (ns, ms, Qls, Qgs, m, n, Q)
flow_option_count = sum(i is not None for i in flow_options)
if flow_option_count < 1:
raise Exception("No flow rate information is provided; one of "
"'m', 'n', 'Q', 'ms', 'ns', 'Qls', or 'Qgs' must "
"be specified")
elif flow_option_count > 1:
raise Exception("More than one source of flow rate information is "
"provided; only one of "
"'m', 'n', 'Q', 'ms', 'ns', 'Qls', or 'Qgs' can "
"be specified")
if ns is not None:
zs = ns
elif ms is not None:
ws = ms
elif Qls is not None:
Vfls = Qls
elif Qgs is not None:
Vfgs = Qgs
super(Stream, self).__init__(IDs, zs=zs, ws=ws, Vfls=Vfls, Vfgs=Vfgs,
T=T, P=P, Vf_TP=V_TP)
if n is not None:
self.n = n
elif m is not None:
self.n = property_molar_to_mass(m, self.MW) # m*10000/MW
elif Q is not None:
try:
self.n = Q/self.Vm
except:
raise Exception('Molar volume could not be calculated to determine the flow rate of the stream.')
elif ns is not None:
if isinstance(ns, (OrderedDict, dict)):
ns = ns.values()
self.n = sum(ns)
elif ms is not None:
if isinstance(ms, (OrderedDict, dict)):
ms = ms.values()
self.n = property_molar_to_mass(sum(ms), self.MW)
elif Qls is not None:
try:
if isinstance(Qls, (OrderedDict, dict)):
Qls = Qls.values()
self.n = sum([Q/Vml for Q, Vml in zip(Qls, self.Vmls)])
except:
raise Exception('Liquid molar volume could not be calculated to determine the flow rate of the stream.')
elif Qgs is not None:
try:
if isinstance(Qgs, (OrderedDict, dict)):
Qgs = Qgs.values()
self.n = sum([Q/Vmg for Q, Vmg in zip(Qgs, self.Vmgs)])
except:
raise Exception('Gas molar volume could not be calculated to determine the flow rate of the stream.')
self.set_extensive_flow(self.n)
self.set_extensive_properties()
def __init__(self,
IDs,
zs=None,
ws=None,
Vfls=None,
Vfgs=None,
ns=None,
ms=None,
Qls=None,
Qgs=None,
n=None,
m=None,
Q=None,
T=298.15,
P=101325,
V_TP=(None, None)):
composition_options = (zs, ws, Vfls, Vfgs, ns, ms, Qls, Qgs)
composition_option_count = sum(i is not None
for i in composition_options)
if hasattr(IDs, 'strip') or len(IDs) == 1:
pass # one component only - do not raise an exception
elif composition_option_count < 1:
raise Exception("No composition information is provided; one of "
"'ws', 'zs', 'Vfls', 'Vfgs', 'ns', 'ms', 'Qls' or "
"'Qgs' must be specified")
elif composition_option_count > 1:
raise Exception("More than one source of composition information "
"is provided; only one of "
"'ws', 'zs', 'Vfls', 'Vfgs', 'ns', 'ms', 'Qls' or "
"'Qgs' can be specified")
# if more than 1 of composition_options is given, raise an exception
flow_options = (ns, ms, Qls, Qgs, m, n, Q)
flow_option_count = sum(i is not None for i in flow_options)
if flow_option_count < 1:
raise Exception("No flow rate information is provided; one of "
"'m', 'n', 'Q', 'ms', 'ns', 'Qls', or 'Qgs' must "
"be specified")
elif flow_option_count > 1:
raise Exception("More than one source of flow rate information is "
"provided; only one of "
"'m', 'n', 'Q', 'ms', 'ns', 'Qls', or 'Qgs' can "
"be specified")
if ns is not None:
zs = ns
elif ms is not None:
ws = ms
elif Qls is not None:
Vfls = Qls
elif Qgs is not None:
Vfgs = Qgs
super(Stream, self).__init__(IDs,
zs=zs,
ws=ws,
Vfls=Vfls,
Vfgs=Vfgs,
T=T,
P=P,
Vf_TP=V_TP)
if n is not None:
self.n = n
elif m is not None:
self.n = property_molar_to_mass(m, self.MW) # m*10000/MW
elif Q is not None:
try:
self.n = Q / self.Vm
except:
raise Exception(
'Molar volume could not be calculated to determine the flow rate of the stream.'
)
elif ns is not None:
self.n = sum(ns)
elif ms is not None:
self.n = property_molar_to_mass(sum(ms), self.MW)
elif Qls is not None:
try:
self.n = sum([Q / Vml for Q, Vml in zip(Qls, self.Vmls)])
except:
raise Exception(
'Liquid molar volume could not be calculated to determine the flow rate of the stream.'
)
elif Qgs is not None:
try:
self.n = sum([Q / Vmg for Q, Vmg in zip(Qgs, self.Vmgs)])
except:
raise Exception(
'Gas molar volume could not be calculated to determine the flow rate of the stream.'
)
self.set_extensive_flow(self.n)
self.set_extensive_properties()