forked from IPKM/nmreval
complex fit and stuff
This commit is contained in:
dominik
parent
4ad82cf5b2
commit
e19d32b736
@ -65,7 +65,7 @@ class MultiModel:
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self.bounds = []
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self._kwargs_right = {}
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self._kwargs_left = {}
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self._fun_kwargs = {}
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self.fun_kwargs = {}
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# mapping kwargs to kwargs of underlying functions
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self._ext_int_kw = {}
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@ -92,7 +92,7 @@ class MultiModel:
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if isinstance(func, MultiModel):
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strcnt = ''
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kw_dict.update(func.fun_kwargs)
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self._fun_kwargs.update({k: v for k, v in kw_dict.items()})
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self.fun_kwargs.update({k: v for k, v in kw_dict.items()})
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self._ext_int_kw.update({k: k for k in kw_dict.keys()})
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else:
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@ -102,7 +102,7 @@ class MultiModel:
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for k, v in temp_dic.items():
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key_ = f'{k}_{idx}'
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kw_dict[key_] = v
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self._fun_kwargs[key_] = v
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self.fun_kwargs[key_] = v
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self._ext_int_kw[key_] = k
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strcnt = f'({idx})'
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@ -116,13 +116,27 @@ class MultiModel:
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self.bounds.extend([(None, None)]*len(func.params))
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def _left_arguments(self, *args, **kwargs):
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kw_left = {k_int: kwargs[k_ext] for k_ext, k_int in self._ext_int_kw.items() if k_ext in self._kwargs_left}
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kw_left = {}
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for k_ext, k_int in self._ext_int_kw.items():
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if k_ext in self._kwargs_left:
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if not k_ext.startswith('complex_mode'):
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kw_left[k_int] = kwargs[k_ext]
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else:
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kw_left['complex_mode'] = kwargs['complex_mode']
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pl = args[:self._param_left]
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return pl, kw_left
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def _right_arguments(self, *args, **kwargs):
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kw_right = {k_int: kwargs[k_ext] for k_ext, k_int in self._ext_int_kw.items() if k_ext in self._kwargs_right}
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kw_right = {}
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for k_ext, k_int in self._ext_int_kw.items():
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if k_ext in self._kwargs_right:
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if not k_ext.startswith('complex_mode'):
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kw_right[k_int] = kwargs[k_ext]
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else:
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kw_right['complex_mode'] = kwargs['complex_mode']
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pr = args[self._param_left:self._param_len]
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return pr, kw_right
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@ -142,10 +156,6 @@ class MultiModel:
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def right_func(self, x, *args, **kwargs):
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return self._right.func(x, *args, **kwargs)
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@property
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def fun_kwargs(self):
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return self._fun_kwargs
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def subs(self, x, *args, **kwargs):
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""" Iterator over all sub-functions (depth-first and left-to-right) """
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pl, kw_left = self._left_arguments(*args, **kwargs)
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@ -159,3 +169,18 @@ class MultiModel:
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yield from self._right.subs(x, *pr, **kw_right)
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else:
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yield self._right.func(x, *pr, **kw_right)
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def sub_name(self):
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if isinstance(self._left, MultiModel):
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yield from self._left.sub_name()
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elif hasattr(self._left, 'name'):
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yield self._left.name
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else:
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yield self.name + '(lhs)'
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if isinstance(self._right, MultiModel):
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yield from self._right.sub_name()
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elif hasattr(self._right, 'name'):
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yield self._right.name
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else:
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yield self.name + '(rhs)'
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@ -61,7 +61,7 @@ class FitRoutine(object):
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self.result.pop(idx)
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except ValueError:
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raise IndexError('Data {} not found'.format(data))
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raise IndexError(f'Data {data} not found')
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def set_model(self, func, *args, idx=None, **kwargs):
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if isinstance(func, Model):
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@ -1,3 +1,5 @@
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from __future__ import annotations
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import inspect
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from typing import Sized
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@ -61,11 +63,11 @@ class Model(object):
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self._int_func = model.func
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if hasattr(model, 'subs'):
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self._int_iter = model.subs
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self._iter_name = model.sub_name
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self.is_multi = True
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else:
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self._int_iter = model.func
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try:
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self.lb, self.ub = list(zip(*model.bounds))
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except AttributeError:
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@ -78,16 +80,6 @@ class Model(object):
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self.fun_kwargs = {k: v.default for k, v in inspect.signature(model.func).parameters.items()
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if v.default is not inspect.Parameter.empty}
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def set_complex(self, state):
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if state not in [None, 'complex', 'real', 'imag']:
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raise ValueError('"complex" argument is not None, "complex", "real", "imag"')
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self.is_complex = state
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if state in ['real', 'imag']:
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self._complex_part = state
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else:
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self._complex_part = False
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def set_global_parameter(self, idx, p, var=None, lb=None, ub=None, default_bounds=False):
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if idx is None:
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self.parameter = Parameters()
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@ -127,26 +119,19 @@ class Model(object):
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f = self._int_func(x, *p, *self.fun_args, **kwargs)
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if self._complex_part:
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if self._complex_part == 'real':
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return f.real
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else:
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return f.imag
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return f
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def sub(self, p, x, **kwargs):
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if not kwargs:
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kwargs = self.fun_kwargs
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if not self.is_multi:
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return [self.func(p, x, **kwargs)]
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else:
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if not kwargs:
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kwargs = self.fun_kwargs
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if self._complex_part:
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if self._complex_part == 'real':
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return [f.real for f in self._int_iter(x, *p, *self.fun_args, **kwargs)]
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else:
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return [f.imag for f in self._int_iter(x, *p, *self.fun_args, **kwargs)]
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return list(self._int_iter(x, *p, *self.fun_args, **kwargs))
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def sub_name(self):
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if not self.is_multi:
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return [self.name]
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else:
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return list(self._iter_name())
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@ -62,11 +62,11 @@ class FitResultCreator:
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part_functions = []
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if model.is_multi:
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for sub_y in model.sub(p_final, _x, **fun_kwargs):
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for sub_name, sub_y in zip(model.sub_name(), model.sub(p_final, _x, **fun_kwargs)):
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if np.iscomplexobj(sub_y):
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part_functions.append(Signal(_x, sub_y))
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part_functions.append(Signal(_x, sub_y, name=sub_name))
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else:
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part_functions.append(Points(_x, sub_y))
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part_functions.append(Points(_x, sub_y, name=sub_name))
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_y = model.func(p_final, _x, **fun_kwargs)
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resid = model.func(p_final, x_orig, **fun_kwargs) - y_orig
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@ -98,7 +98,7 @@ class FitResultCreator:
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FitResult(_x, _y, x_orig, y_orig, parameters, fun_kwargs, resid,
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nobs, nvar, model.name, stats,
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idx=idx, corr=correlation, pcorr=partial_correlation,
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islog=islog, iscomplex=model.is_complex),
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islog=islog),
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part_functions,
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)
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@ -139,7 +139,7 @@ class FitResultCreator:
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class FitResult(Points):
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def __init__(self, x, y, x_data, y_data, params, fun_kwargs, resid, nobs, nvar, name, stats,
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idx=None, corr=None, pcorr=None, islog=False, iscomplex=None,
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idx=None, corr=None, pcorr=None, islog=False,
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**kwargs):
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self.parameter, name = self._prepare_names(params, name)
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@ -155,7 +155,7 @@ class FitResult(Points):
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self.correlation = corr
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self.partial_correlation = pcorr
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self.islog = islog
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self.iscomplex = iscomplex
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self.iscomplex = np.iscomplexobj(self.y)
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self.x_data = x_data
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self.y_data = y_data
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self._model_name = name
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@ -6,6 +6,7 @@ from operator import add
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from string import ascii_letters
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from typing import Dict, List, Tuple
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import numpy as np
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from pyqtgraph import mkPen
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from .fit_forms import FitTableWidget
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@ -284,10 +285,11 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
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parameter['func'] = func
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parameter['order'] = order
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parameter['len'] = param_len
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if self._complex[k] is None:
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parameter['complex'] = self._complex[k]
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else:
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parameter['complex'] = ['complex', 'real', 'imag'][self._complex[k]]
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parameter['complex'] = self._complex[k]
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if self._complex[k] is not None:
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for p_k, p_v in parameter['parameter'].items():
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p_v[1].update({'complex_mode': self._complex[k]})
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parameter['parameter'][p_k] = p_v[0], p_v[1]
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func_dict[k] = parameter
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@ -409,23 +411,29 @@ class QFitDialog(QtWidgets.QWidget, Ui_FitDialog):
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color = model['color']
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for p, kwargs in parameters.values():
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y = f.func(x, *p, **kwargs)
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if is_complex is None:
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if is_complex is not None:
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y = f.func(x, *p, complex_mode=is_complex, **kwargs)
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if np.iscomplexobj(y):
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self.preview_lines.append(PlotItem(x=x, y=y.real, pen=mkPen(width=3)))
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self.preview_lines.append(PlotItem(x=x, y=y.imag, pen=mkPen(width=3)))
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else:
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self.preview_lines.append(PlotItem(x=x, y=y, pen=mkPen(width=3)))
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else:
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y = f.func(x, *p, **kwargs)
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self.preview_lines.append(PlotItem(x=x, y=y, pen=mkPen(width=3)))
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if is_complex in [0, 1]:
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self.preview_lines.append(PlotItem(x=x, y=y.real, pen=mkPen(width=3)))
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if is_complex in [0, 2]:
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self.preview_lines.append(PlotItem(x=x, y=y.imag, pen=mkPen(width=3)))
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if isinstance(f, MultiModel):
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for i, s in enumerate(f.subs(x, *p, **kwargs)):
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sub_kwargs = kwargs.copy()
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if is_complex is not None:
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sub_kwargs.update({'complex_mode': is_complex})
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for i, s in enumerate(f.subs(x, *p, **sub_kwargs)):
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pen_i = mkPen(QtGui.QColor.fromRgbF(*color[i]))
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if is_complex is None:
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self.preview_lines.append(PlotItem(x=x, y=s, pen=pen_i))
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if is_complex in [0, 1]:
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if np.iscomplexobj(s):
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self.preview_lines.append(PlotItem(x=x, y=s.real, pen=pen_i))
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if is_complex in [0, 2]:
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self.preview_lines.append(PlotItem(x=x, y=s.imag, pen=pen_i))
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else:
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self.preview_lines.append(PlotItem(x=x, y=s, pen=pen_i))
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return self.preview_lines
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@ -41,17 +41,31 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
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self._opts = [(False, False) for _ in range(len(self._results))]
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self.residplot = self.graphicsView.addPlot(row=0, col=0)
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self.resid_graph = PlotItem(x=[], y=[], symbol='o', symbolPen=None, symbolBrush=mkBrush(color='r'), pen=None)
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self.resid_graph = PlotItem(x=[], y=[],
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symbol='o', symbolPen=None, symbolBrush=mkBrush(color=(174, 199, 232)),
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pen=None)
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self.resid_graph_imag = PlotItem(x=[], y=[],
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symbol='s', symbolPen=None, symbolBrush=mkBrush(color=(255, 127, 14)),
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pen=None)
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self.residplot.addItem(self.resid_graph)
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self.residplot.addItem(self.resid_graph_imag)
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self.residplot.setLabel('left', 'Residual')
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self.fitplot = self.graphicsView.addPlot(row=1, col=0)
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self.data_graph = PlotItem(x=[], y=[], symbol='o', symbolPen=None, symbolBrush=mkBrush(color='r'), pen=None)
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self.data_graph = PlotItem(x=[], y=[],
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symbol='o', symbolPen=None, symbolBrush=mkBrush(color=(174, 199, 232)),
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pen=None)
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self.data_graph_imag = PlotItem(x=[], y=[],
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symbol='s', symbolPen=None, symbolBrush=mkBrush(color=(255, 127, 14)),
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pen=None)
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self.fitplot.addItem(self.data_graph)
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self.fitplot.addItem(self.data_graph_imag)
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self.fitplot.setLabel('left', 'Function')
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self.fit_graph = PlotItem(x=[], y=[])
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self.fit_graph_imag = PlotItem(x=[], y=[])
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self.fitplot.addItem(self.fit_graph)
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self.fitplot.addItem(self.fit_graph_imag)
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self.cmap = RdBuCMap(vmin=-1, vmax=1)
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@ -138,15 +152,20 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
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res = self._results[idx]
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iscomplex = res.iscomplex
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self.resid_graph.setData(x=res.x_data, y=res.residual)
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if iscomplex == 'complex':
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self.data_graph.setData(x=r_[res.x_data, res.x_data],
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y=r_[res.y_data.real, res.y_data.imag])
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self.fit_graph.setData(x=r_[res.x, res.x],
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y=r_[res.y.real, res.y.imag])
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if iscomplex:
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self.data_graph.setData(x=res.x_data, y=res.y_data.real)
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self.data_graph_imag.setData(x=res.x_data, y=res.y_data.imag)
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self.fit_graph.setData(x=res.x, y=res.y.real)
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self.fit_graph_imag.setData(x=res.x, y=res.y.imag)
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self.resid_graph.setData(x=res.x_data, y=res.residual.real)
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self.resid_graph_imag.setData(x=res.x_data, y=res.residual.imag)
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else:
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self.resid_graph.setData(x=res.x_data, y=res.residual)
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self.resid_graph_imag.setData(x=[], y=[])
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self.data_graph.setData(x=res.x_data, y=res.y_data)
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self.data_graph_imag.setData(x=[], y=[])
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self.fit_graph.setData(x=res.x, y=res.y)
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self.fit_graph_imag.setData(x=[], y=[])
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self.fitplot.setLogMode(x=res.islog)
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self.residplot.setLogMode(x=res.islog)
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@ -243,7 +262,7 @@ class QFitResult(QtWidgets.QDialog, Ui_Dialog):
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self.redoFit.emit(self._results)
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elif button_type == self.buttonBox.Ok:
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graph = None
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graph = '-1'
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if self.parameter_checkbox.isChecked():
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if self.graph_checkBox.checkState() == QtCore.Qt.Checked:
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graph = ''
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@ -390,16 +390,15 @@ class UpperManagement(QtCore.QObject):
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models[model_id] = m
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m_complex = model_p['complex']
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m.set_complex(m_complex)
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for set_id, set_params in model_p['parameter'].items():
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data_i = self.data[set_id]
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if we == 'Deltay':
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we = data_i.y_err**2
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if m_complex is None or m_complex == 'real':
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if m_complex is None or m_complex == 1:
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_y = data_i.y.real
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elif m_complex == 'imag' and np.iscomplexobj(self.data[set_id].y):
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elif m_complex == 2 and np.iscomplexobj(self.data[set_id].y):
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_y = data_i.y.imag
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else:
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_y = data_i.y
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@ -518,14 +517,15 @@ class UpperManagement(QtCore.QObject):
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if k in parts and show_fit:
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for subfunc, col in zip(parts[k], TUColorsC):
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sub_f_id = self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No)
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subfunc.value = data_k.value
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subfunc.group = data_k.group
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sub_f_id = self.add(subfunc, color=col, linestyle=LineStyle.Dashed, symbol=SymbolStyle.No)
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f_id_list.append(sub_f_id)
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self.delete_sets(tobedeleted)
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if accepted and param_graph is not None:
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if accepted and (param_graph != '-1'):
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self.make_fit_parameter(accepted, graph_id=param_graph)
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self.newData.emit(f_id_list, gid)
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@ -698,7 +698,7 @@ class UpperManagement(QtCore.QObject):
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@QtCore.pyqtSlot()
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def update_color(self):
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UpperManagement._colors = cycle(Colors)
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UpperManagement._colors = cycle(TUColors)
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for i in self.active:
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self.data[i].color = next(UpperManagement._colors)
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@ -1103,4 +1103,3 @@ class FitWorker(QtCore.QObject):
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res = [e.args]
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success = False
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self.finished.emit(res, success)
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@ -1,5 +1,3 @@
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from typing import List, Optional, Tuple
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import numpy as np
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from ..distributions import Debye, ColeCole, ColeDavidson, KWW, HavriliakNegami
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@ -16,12 +14,18 @@ class _AbstractBDS:
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iscomplex = True
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@classmethod
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def func(cls, x, *args, **kwargs):
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def func(cls, x, *args, complex_mode: int = 0, **kwargs):
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# args[0] : Delta epsilon
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||||
# args[1:] : every other parameter
|
||||
chi = args[0] * cls.susceptibility(2*np.pi*x, *args[1:])
|
||||
|
||||
return chi
|
||||
chi = args[0] * cls.susceptibility(2*np.pi*x, *args[1:], **kwargs)
|
||||
if complex_mode == 0:
|
||||
return chi
|
||||
elif complex_mode == 1:
|
||||
return chi.real
|
||||
elif complex_mode == 2:
|
||||
return chi.imag
|
||||
else:
|
||||
raise ValueError(f'{complex_mode!r} is not 0, 1, 2')
|
||||
|
||||
|
||||
class DebyeBDS(_AbstractBDS):
|
||||
@ -70,9 +74,16 @@ class EpsInfty:
|
||||
iscomplex = True
|
||||
|
||||
@staticmethod
|
||||
def func(x, eps):
|
||||
ret_val = np.zeros(x.shape, dtype=complex)
|
||||
ret_val += eps
|
||||
def func(x, eps, complex_mode: int = 0):
|
||||
if complex_mode == 0:
|
||||
ret_val = np.zeros(x.shape, dtype=complex)
|
||||
ret_val += eps
|
||||
elif complex_mode == 1:
|
||||
ret_val = eps * np.ones(x.shape)
|
||||
elif complex_mode == 2:
|
||||
ret_val = np.zeros(x.shape)
|
||||
else:
|
||||
raise ValueError(f'{complex_mode!r} is not 0, 1, 2')
|
||||
|
||||
return ret_val
|
||||
|
||||
@ -86,8 +97,17 @@ class PowerLawBDS:
|
||||
iscomplex = True
|
||||
|
||||
@staticmethod
|
||||
def func(x, a, n):
|
||||
return a / (1j*x)**n
|
||||
def func(x, a, n, complex_mode: int = 0):
|
||||
if complex_mode == 0:
|
||||
ret_val = np.exp(1j*n*np.pi/2) * a / x**n
|
||||
elif complex_mode == 1:
|
||||
ret_val = np.cos(n*np.pi/2) * a / x**n
|
||||
elif complex_mode == 2:
|
||||
ret_val = np.sin(n*np.pi/2) * a / x**n
|
||||
else:
|
||||
raise ValueError(f'{complex_mode!r} is not 0, 1, 2')
|
||||
|
||||
return ret_val
|
||||
|
||||
|
||||
class DCCondBDS:
|
||||
@ -99,14 +119,21 @@ class DCCondBDS:
|
||||
iscomplex = True
|
||||
|
||||
@staticmethod
|
||||
def func(x, sigma):
|
||||
ret_val = np.zeros(x.shape, dtype=complex)
|
||||
ret_val += 1j * sigma / x / epsilon0
|
||||
def func(x, sigma, complex_mode: int = 0):
|
||||
if complex_mode == 0:
|
||||
ret_val = np.zeros(x.shape, dtype=complex)
|
||||
ret_val += 1j * sigma / x / epsilon0
|
||||
elif complex_mode == 1:
|
||||
ret_val = np.zeros(x.shape)
|
||||
elif complex_mode == 2:
|
||||
ret_val = sigma / x / epsilon0
|
||||
else:
|
||||
raise ValueError(f'{complex_mode!r} is not 0, 1, 2')
|
||||
|
||||
return ret_val
|
||||
|
||||
|
||||
class HavriliakNegamiDerivative:
|
||||
class DerivativeHavriliakNegami:
|
||||
name = 'Derivative HN'
|
||||
type = 'Dielectric Spectroscopy'
|
||||
params = [r'\Delta\epsilon', r'\tau', r'\alpha', r'\gamma']
|
||||
@ -123,7 +150,7 @@ class HavriliakNegamiDerivative:
|
||||
return eps * np.pi * numer / denom / 2.
|
||||
|
||||
|
||||
class ColeColeDerivative:
|
||||
class DerivativeColeCole:
|
||||
name = 'Derivative CC'
|
||||
type = 'Dielectric Spectroscopy'
|
||||
params = [r'\Delta\epsilon', r'\tau', r'\alpha']
|
||||
@ -140,7 +167,7 @@ class ColeColeDerivative:
|
||||
return eps * np.pi * numer / denom / 2.
|
||||
|
||||
|
||||
class ColeDavidsonDerivative:
|
||||
class DerivativeColeDavidson:
|
||||
name = 'Derivative CD'
|
||||
type = 'Dielectric Spectroscopy'
|
||||
params = [r'\Delta\epsilon', r'\tau', r'\gamma']
|
||||
@ -149,7 +176,7 @@ class ColeDavidsonDerivative:
|
||||
@staticmethod
|
||||
def func(x, eps, tau, g):
|
||||
omtau = 2*np.pi*x * tau
|
||||
numer = g * omtau * np.sin((1+g)*np.sin(omtau))
|
||||
numer = g * omtau * np.sin((1+g)*np.arctan(omtau))
|
||||
denom = (1 + omtau**2)**((1+g)/2.)
|
||||
|
||||
return eps * np.pi * numer / denom / 2.
|
||||
|
||||
Loading…
Reference in New Issue
Block a user