def __init__(
self, data, userParams=None,
fitMethods=default_fitMethods,
validateInput=True):
# validate input
if validateInput:
try:
val.validateData(data)
if userParams:
val.validate_userParams(userParams, self.IsothermFunc)
except val.InputError as ie:
print(ie)
return None
except Exception as inst:
print(type(inst))
print(inst)
return None
# initiate lmfit's wrapper around the isotherm function
isoModel = lmfit.Model(self.IsothermFunc)
# replace inititial params with userParams
if userParams:
for key in userParams:
isoModel.__dict__['def_vals'][key] = userParams[key]
# fit models using given fitMethods
isoModelResult = None
for fit_method in fitMethods:
if isoModelResult:
isoModelResult = isoModel.fit(
data=data[1], x=data[0],
params=isoModelResult.params, # this is what's different
method=fit_method,
fit_kws=fitMethods[fit_method])
else:
isoModelResult = isoModel.fit(
data=data[1], x=data[0],
method=fit_method,
fit_kws=fitMethods[fit_method])
self.isoModelResult = isoModelResult
# validate fit model against isotherm theory
self.modelValidity = self.ValidateFit()
