IPKM/nmreval
12
2
Fork 0
Code Issues 34 Pull Requests Actions Packages Projects 2 Wiki Activity

attempt to only show real/imag part of complex fit functions; closes #72

Browse Source
This commit is contained in:
Dominik Demuth 2023-05-19 17:35:32 +02:00
parent f60e125487
commit 2adf15104f
1 changed files with 13 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

16
src/nmreval/fit/result.py
View File

@ -63,9 +63,19 @@ class FitResultCreator:
parameters = OrderedDict([(k, v) for k, v in zip(pnames, p)])
p_final = [p.value for p in parameters.values()]
_y = model.func(p_final, _x, **fun_kwargs)
resid = model.func(p_final, x_orig, **fun_kwargs) - y_orig
actual_complex_mode = 0
if 'complex_mode' in fun_kwargs:
actual_complex_mode = fun_kwargs['complex_mode']
fun_kwargs['complex_mode'] = 0
_y = model.func(p_final, _x, **fun_kwargs)
if actual_complex_mode == 1:
_y.imag = 0
elif actual_complex_mode == 2:
_y.real = 0
stats = FitResultCreator.calc_statistics(_y, resid, nobs, nvar)
varied = [p.var for p in parameters.values()]
@ -356,7 +366,7 @@ class FitResult(Points):
def with_new_x(self, x_values):
if self.func is None:
raise ValueError('no fit function available to calcualate new y values')
raise ValueError('no fit function available to calculate new y values')
new_fit = self.copy()
y_values = self.func.func(self.p_final, x_values, **self.fun_kwargs)
@ -372,4 +382,4 @@ class FitResult(Points):
else:
part_functions.append(Points(x_values, sub_y, name=sub_name))
return part_functions
return part_functions