fit with global parameter

src/nmreval/fit/data.py

@@ -1,7 +1,7 @@
 import numpy as np
 
 from .model import Model
-from .parameter import Parameters
+from .parameter import Parameters, Parameter
 
 
 class Data(object):
@@ -16,7 +16,7 @@ class Data(object):
         self.model = None
         self.minimizer = None
         self.parameter = Parameters()
-        self.para_keys = None
+        self.para_keys: list = []
         self.fun_kwargs = {}
 
     def __len__(self):
@@ -123,6 +123,18 @@ class Data(object):
         else:
             return [p.value for p in self.minimizer.parameters[self.parameter]]
 
+    def replace_parameter(self, key: str, parameter: Parameter) -> None:
+        tobereplaced = None
+        for k, v in self.parameter.items():
+            if v.name == parameter.name:
+                tobereplaced = k
+                break
+
+        if tobereplaced is None:
+            raise KeyError(f'Global parameter {key} not found in list of parameters')
+        self.para_keys[self.para_keys.index(tobereplaced)] = key
+        self.parameter.replace_parameter(tobereplaced, key, parameter)
+
     def cost(self, p):
         """
         Cost function :math:`y-f(p, x)`

src/nmreval/fit/minimizer.py

@@ -21,6 +21,32 @@ class FitAbortException(Exception):
     pass
 
 
+# COST FUNCTIONS: f(x) - y (least_square, minimize), and f(x) (ODR)
+def _cost_scipy_glob(p: list[float], data: list[Data], varpars: list[str], used_pars: list[list[str]]):
+    # replace values
+    for keys, values in zip(varpars, p):
+        for data_i in data:
+            if keys in data_i.parameter:
+                data_i.parameter[keys].scaled_value = values
+                data_i.parameter[keys].namespace[keys] = data_i.parameter[keys].value
+    r = []
+    # unpack parameter and calculate y values and concatenate all
+    for values, p_idx in zip(data, used_pars):
+        actual_parameters = [values.parameter[keys].value for keys in p_idx]
+        r = np.r_[r, values.cost(actual_parameters)]
+
+    return r
+
+
+def _cost_scipy(p, data, varpars, used_pars):
+    for keys, values in zip(varpars, p):
+        data.parameter[keys].scaled_value = values
+        data.parameter[keys].namespace[keys] = data.parameter[keys].value
+
+    actual_parameters = [data.parameter[keys].value for keys in used_pars]
+    return data.cost(actual_parameters)
+
+
 class FitRoutine(object):
     def __init__(self, mode='lsq'):
         self._fitmethod = mode
@@ -101,7 +127,8 @@ class FitRoutine(object):
 
         for v in self.data:
             linked_sender[v] = set()
-            self.parameter.update(v.parameter.copy())
+            for k, p_i in v.parameter.items():
+                self.parameter.add_parameter(k, p_i.copy())
 
             # set temporary model
             if v.model is None:
@@ -111,6 +138,8 @@ class FitRoutine(object):
             # register model
             if v.model not in _found_models:
                 _found_models[v.model] = []
+                for k, p in v.model.parameter.items():
+                    self.parameter.add_parameter(k, p)
                 # m_param = v.model.parameter.copy()
                 # self.parameter.update(m_param)
             #
@@ -120,38 +149,39 @@ class FitRoutine(object):
                 linked_sender[v.model] = set()
 
         linked_parameter = {}
-        for par, par_parm, repl, repl_par in self.linked:
-            if isinstance(par, Data):
-                if isinstance(repl, Data):
-                    linked_parameter[par.para_keys[par_parm]] = repl.para_keys[repl_par]
-                else:
-                    linked_parameter[par.para_keys[par_parm]] = repl.global_parameter[repl_par]
-
-            else:
-                if isinstance(repl, Data):
-                    par.global_parameter[par_parm] = repl.para_keys[repl_par]
-                else:
-                    par.global_parameter[par_parm] = repl.global_parameter[repl_par]
-
-            linked_sender[repl].add(par)
-            linked_sender[par].add(repl)
-
-        print(_found_models)
+        # for par, par_parm, repl, repl_par in self.linked:
+        #     if isinstance(par, Data):
+        #         if isinstance(repl, Data):
+        #             linked_parameter[par.para_keys[par_parm]] = repl.para_keys[repl_par]
+        #         else:
+        #             linked_parameter[par.para_keys[par_parm]] = repl.parameter[repl_par]
+        #
+        #     else:
+        #         if isinstance(repl, Data):
+        #             par.global_parameter[par_parm] = repl.para_keys[repl_par]
+        #         else:
+        #             par.global_parameter[par_parm] = repl.global_parameter[repl_par]
+        #
+        #     linked_sender[repl].add(par)
+        #     linked_sender[par].add(repl)
 
         for mm, m_data in _found_models.items():
-            if mm.global_parameter:
+            # print('has global', mm.parameter)
+            if mm.parameter:
                 for dd in m_data:
                     linked_sender[mm].add(dd)
                     linked_sender[dd].add(mm)
 
         coupled_data = []
         visited_data = []
+        # print('linked', linked_sender)
         for s in linked_sender.keys():
             if s in visited_data:
                 continue
             sub_graph = []
             self.find_paths(s, linked_sender, sub_graph, visited_data)
             if sub_graph:
+                # print('sub', sub_graph)
                 coupled_data.append(sub_graph)
 
         return coupled_data, linked_parameter
@@ -177,6 +207,8 @@ class FitRoutine(object):
 
         fit_groups, linked_parameter = self.prepare_links()
 
+        # print(fit_groups, self.linked)
+
         for data_groups in fit_groups:
             if len(data_groups) == 1 and not self.linked:
                 data = data_groups[0]
@@ -210,7 +242,6 @@ class FitRoutine(object):
         return self.result
 
     def _prep_data(self, data):
-
         if data.get_model() is None:
             data._model = self.fit_model
             self._no_own_model.append(data)
@@ -237,22 +268,29 @@ class FitRoutine(object):
         var = []
         data_pars = []
 
+        # print(data_group)
+
         # loopy-loop over data that belong to one fit (linked or global)
         for data in data_group:
-            actual_pars = []
-            for i, (p_k, v_k) in enumerate(data.parameter.items()):
-                p_k_used = p_k
-                v_k_used = v_k
+            # is parameter replaced by global parameter?
+            for k, v in data.model.parameter.items():
+                data.replace_parameter(k, v)
 
-                # is parameter replaced by global parameter?
-                if i in data.model.global_parameter:
-                    p_k_used = data.model.global_parameter[i]
-                    v_k_used = self.parameter[p_k_used]
+            actual_pars = []
+            for i, p_k in enumerate(data.para_keys):
+                # print(i, p_k)
+                p_k_used = p_k
+                v_k_used = data.parameter[p_k]
+
+                # if i in data.model.parameter:
+                #     p_k_used = data.model.parameter[i]
+                #     v_k_used = self.parameter[p_k_used]
+                #     data.parameter.add_parameter(i, data.model.parameter[i])
 
                 # links trump global parameter
-                if p_k_used in linked:
-                    p_k_used = linked[p_k_used]
-                    v_k_used = self.parameter[p_k_used]
+                # if p_k_used in linked:
+                #     p_k_used = linked[p_k_used]
+                #     v_k_used = self.parameter[p_k_used]
 
                 actual_pars.append(p_k_used)
                 # parameter is variable and was not found before as shared parameter
@@ -262,6 +300,8 @@ class FitRoutine(object):
                     ub.append(v_k_used.ub / v_k_used.scale)
                     var.append(p_k_used)
 
+                # print('aloha, ', actual_pars)
+
             data_pars.append(actual_pars)
 
         return data_pars, p0, lb, ub, var
@@ -272,16 +312,8 @@ class FitRoutine(object):
 
         self._no_own_model = []
 
-    # COST FUNCTIONS: f(x) - y (least_square, minimize), and f(x) (ODR)
-    def __cost_scipy(self, p, data, varpars, used_pars):
-        for keys, values in zip(varpars, p):
-            data.parameter[keys].scaled_value = values
-            data.parameter[keys].namespace[keys] = data.parameter[keys].value
 
-        actual_parameters = [data.parameter[keys].value for keys in used_pars]
-        return data.cost(actual_parameters)
-
-    def __cost_odr(self, p, data, varpars, used_pars):
+    def __cost_odr(self, p: list[float], data: Data, varpars: list[str], used_pars: list[str]):
         for keys, values in zip(varpars, p):
             self.parameter[keys].scaled_value = values
 
@@ -289,19 +321,6 @@ class FitRoutine(object):
 
         return data.func(actual_parameters, data.x)
 
-    def __cost_scipy_glob(self, p, data, varpars, used_pars):
-        # replace values
-        for keys, values in zip(varpars, p):
-            self.parameter[keys].scaled_value = values
-
-        r = []
-        # unpack parameter and calculate y values and concatenate all
-        for values, p_idx in zip(data, used_pars):
-            actual_parameters = [self.parameter[keys].value for keys in p_idx]
-            r = np.r_[r, values.cost(actual_parameters)]
-
-        return r
-
     def __cost_odr_glob(self, p, data, varpars, used_pars):
         # replace values
         for keys, values in zip(varpars, p):
@@ -323,7 +342,7 @@ class FitRoutine(object):
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
 
-            return self.__cost_scipy(p, data, var, data.para_keys)
+            return _cost_scipy(p, data, var, data.para_keys)
 
         with np.errstate(all='ignore'):
             res = optimize.least_squares(cost, p0, bounds=(lb, ub), max_nfev=500 * len(p0))
@@ -337,7 +356,7 @@ class FitRoutine(object):
             self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
-            return self.__cost_scipy_glob(p, data, var, data_pars)
+            return _cost_scipy_glob(p, data, var, data_pars)
 
         with np.errstate(all='ignore'):
             res = optimize.least_squares(cost, p0, bounds=(lb, ub), max_nfev=500 * len(p0))
@@ -352,7 +371,7 @@ class FitRoutine(object):
             self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
-            return (self.__cost_scipy(p, data, var, data.para_keys)**2).sum()
+            return (_cost_scipy(p, data, var, data.para_keys) ** 2).sum()
 
         with np.errstate(all='ignore'):
             res = optimize.minimize(cost, p0, bounds=[(b1, b2) for (b1, b2) in zip(lb, ub)],
@@ -365,7 +384,7 @@ class FitRoutine(object):
             self.step += 1
             if self._abort:
                 raise FitAbortException(f'Fit aborted by user')
-            return (self.__cost_scipy_glob(p, data, var, data_pars)**2).sum()
+            return (_cost_scipy_glob(p, data, var, data_pars) ** 2).sum()
 
         with np.errstate(all='ignore'):
             res = optimize.minimize(cost, p0, bounds=[(b1, b2) for (b1, b2) in zip(lb, ub)],
@@ -438,12 +457,13 @@ class FitRoutine(object):
         if err is None:
             err = [0] * len(p)
 
+        print(p, var_pars, used_pars)
         # update parameter values
         for keys, p_value, err_value in zip(var_pars, p, err):
-            data.parameter[keys].scaled_value = p_value
-            data.parameter[keys].scaled_error = err_value
-            data.parameter[keys].namespace[keys] = data.parameter[keys].value
-
+            if keys in data.parameter:
+                data.parameter[keys].scaled_value = p_value
+                data.parameter[keys].scaled_error = err_value
+                data.parameter[keys].namespace[keys] = data.parameter[keys].value
 
         combinations = list(product(var_pars, var_pars))
         actual_parameters = []
@@ -511,3 +531,4 @@ class FitRoutine(object):
             partial_corr = corr
 
         return _err, corr, partial_corr
+

src/nmreval/fit/model.py

@@ -25,7 +25,6 @@ class Model(object):
         self.ub = [i if i is not None else inf for i in self.ub]
 
         self.parameter = Parameters()
-        self.global_parameter = {}
         self.is_complex = None
         self._complex_part = False
 

src/nmreval/fit/parameter.py

@@ -1,99 +1,84 @@
 from __future__ import annotations
 
-from numbers import Number
+import re
 from itertools import count
-from re import sub
-
+from io import StringIO
 import numpy as np
 
 
 class Parameters(dict):
-    count = count()
+    parameter_counter = count()
+    namespace: dict = {}
 
     def __init__(self):
         super().__init__()
-        self._namespace = {}
+        self._mapping: dict = {}
 
-    def __str__(self):
-        return 'Parameters:\n' + '\n'.join([str(k)+': '+str(v) for k, v in self.items()])
+    def __str__(self) -> str:
+        return 'Parameters:\n' + '\n'.join([f'{k}: {v}' for k, v in self.items()])
 
-    def __getitem__(self, item):
-        if isinstance(item, (list, tuple, np.ndarray)):
-            values = []
-            for item_i in item:
-                values.append(super().__getitem__(item_i))
-            return values
+    def __getitem__(self, item) -> Parameter:
+        if item in self._mapping:
+            return super().__getitem__(self._mapping[item])
         else:
             return super().__getitem__(item)
 
-    @staticmethod
-    def _prep_bounds(val: list, p_len: int) -> list:
-        # helper function to ensure that bounds and variable are of parameter shape
-        if isinstance(val, (Number, bool)) or val is None:
-            return [val] * p_len
+    def __setitem__(self, key, value):
+        super().__setitem__(key, value)
 
-        elif len(val) == p_len:
-            return val
+    def add(self,
+            name: str,
+            value: str | float | int = None,
+            *,
+            var: bool = True,
+            lb: float = -np.inf, ub: float = np.inf) -> Parameter:
 
-        elif len(val) == 1:
-            return [val[0]] * p_len
+        par = Parameter(name=name, value=value, var=var, lb=lb, ub=ub)
 
-        else:
-            raise ValueError(f'Input {val} has wrong dimensions')
+        key = f'p{next(Parameters.parameter_counter)}'
 
-    def add_parameter(self, param: float | list[float], var=None, lb=None, ub=None, names=None) -> list:
-        if isinstance(param, (float, int)):
-            param = [param]
+        self.add_parameter(key, par)
 
-        p_len = len(param)
+        return par
 
-        # make list if only single value is given
-        var = self._prep_bounds(var, p_len)
-        lb = self._prep_bounds(lb, p_len)
-        ub = self._prep_bounds(ub, p_len)
+    def add_parameter(self, key: str, parameter: Parameter):
+        self._mapping[parameter.name] = key
+        self[key] = parameter
 
-        new_keys = []
-        for i in range(p_len):
-            new_idx = next(self.count)
-            if names is not None:
-                key = names[i]
-            else:
-                key = f'_p{new_idx}'
-            new_keys.append(key)
-            self[key] = Parameter(key, param[i], var=var[i], lb=lb[i], ub=ub[i])
+        self._mapping[parameter.name] = key
 
-        return new_keys
+        self[key] = parameter
+        parameter.eval_allowed = False
+        self.namespace[key] = parameter.value
+        parameter.namespace = self.namespace
+        parameter.eval_allowed = True
 
-    def add(self, name: str | Parameter, value: str | float | int = None, *, var=True, lb=-np.inf, ub=np.inf):
-        if isinstance(name, Parameter):
-            par = name
-            name = par.name
-        else:
-            par = Parameter(name=name, value=value, var=var, lb=lb, ub=ub)
+        # look for variables in expression and replace with valid names
+        for p in self.values():
+            if p._expr is not None:
+                expression = p._expr
+                for n, k in self._mapping.items():
+                    expression = re.sub(re.escape(n), k, expression)
 
-        name = _prepare_namespace_string(name)
+                p._expr = expression
 
-        self[name] = par
-        par.eval_allowed = False
-        self._namespace[name] = par.value
-        par.namespace = self._namespace
-        par.eval_allowed = True
+    def replace_parameter(self, key_out: str, key_in: str, parameter: Parameter):
+        for k, v in self._mapping.items():
+            if v == key_out:
+                self._mapping[k] = key_in
+                break
 
-    def copy(self) -> Parameters:
-        new_para_dict = Parameters()
-        for k, v in self.items():
-            new_para = v.copy()
-            new_para_dict.add(new_para)
+        self.add_parameter(key_in, parameter)
+        del self.namespace[key_out]
 
-        # if len(p) == 0:
-        #     return p
-
-        # max_k = int(max(p.keys(), key=lambda x: int(k[2:]))[2:])
-        # c = next(p.count)
-        # while c < max_k:
-        #     c = next(p.count)
-
-        return new_para_dict
+        for p in self.values():
+            try:
+                p.value
+            except NameError:
+                expression = p._expr_disp
+                for n, k in self._mapping.items():
+                    expression = re.sub(re.escape(n), k, expression)
+                p._expr = expression
 
     def get_state(self):
         return {k: v.get_state() for k, v in self.items()}
@@ -105,25 +90,23 @@ class Parameter:
     """
 
     def __init__(self, name: str, value: float | str, var: bool = True, lb: float = -np.inf, ub: float = np.inf):
-        self.scale = 1
-        self.var = bool(var) if var is not None else True
-        self.error = None if self.var is False else 0.0
-        self.name = name
-        self.function = ''
-        self.lb = lb if lb is not None else -np.inf
-        self.ub = ub if ub is not None else np.inf
-        self._value = None
-        self.namespace = None
-        self.eval_allowed = True
-        self._expr = None
-        self._expr_disp = None
+        self._value: float | None = None
+        self.var: bool = bool(var) if var is not None else True
+        self.error:  None | float = None if self.var is False else 0.0
+        self.name: str = name
+        self.function: str = ""
+
+        self.lb: None | float = lb if lb is not None else -np.inf
+        self.ub: float | None = ub if ub is not None else np.inf
+        self.namespace: dict = {}
+        self.eval_allowed: bool = True
+        self._expr: None | str = None
+        self._expr_disp: None | str = None
 
         if isinstance(value, str):
             self._expr_disp = value
-            value = _prepare_namespace_string(value)
             self._expr = value
             self.var = False
-
         else:
             if self.lb <= value <= self.ub:
                 self._value = value
@@ -140,23 +123,24 @@ class Parameter:
                 self.scale = 1.
 
     def __str__(self) -> str:
-        start = ''
+        start = StringIO()
         if self.name:
             if self.function:
-                start = f'{self.name} ({self.function}):  '
+                start.write(f"{self.name} ({self.function}):  ")
             else:
-                start = self.name + ':  '
+                start.write(self.name)
+                start.write(":  ")
 
         if self.var:
-            return start + f'{self.value:.4g} +/- {self.error:.4g}, init={self.init_val}'
+            start.write(f"{self.value:.4g} +/- {self.error:.4g}, init={self.init_val}")
         else:
-            ret_string = start + f'{self.value:}'
+            start.write(f"{self.value:}")
             if self._expr is None:
-                ret_string += ' (fixed)'
+                start.write(" (fixed)")
             else:
-                ret_string += f' (calc: {self._expr_disp})'
+                start.write(f" (calc: {self._expr_disp})")
 
-            return ret_string
+        return start.getvalue()
 
     def __add__(self, other: Parameter | float | int) -> float:
         if isinstance(other, (float, int)):
@@ -168,11 +152,11 @@ class Parameter:
         return self.__add__(other)
 
     @property
-    def scaled_value(self):
+    def scaled_value(self) -> float:
         return self.value / self.scale
 
     @scaled_value.setter
-    def scaled_value(self, value: float):
+    def scaled_value(self, value: float) -> None:
         self._value = value * self.scale
 
     @property
@@ -183,22 +167,21 @@ class Parameter:
             return self._value
 
     @property
-    def scaled_error(self):
+    def scaled_error(self) -> None | float:
         if self.error is None:
             return self.error
         else:
             return self.error / self.scale
 
     @scaled_error.setter
-    def scaled_error(self, value):
+    def scaled_error(self, value) -> None:
         self.error = value * self.scale
 
-    def get_state(self):
-
+    def get_state(self) -> dict:
         return {slot: getattr(self, slot) for slot in self.__slots__}
 
     @staticmethod
-    def set_state(state: dict):
+    def set_state(state: dict) -> Parameter:
         par = Parameter(state.pop('value'))
         for k, v in state.items():
             setattr(par, k, v)
@@ -206,10 +189,10 @@ class Parameter:
         return par
 
     @property
-    def full_name(self):
+    def full_name(self) -> str:
         name = self.name
         if self.function:
-            name += ' (' + self.function + ')'
+            name += f" ({self.function})"
 
         return name
 
@@ -219,9 +202,8 @@ class Parameter:
         else:
             val = self._value
         para_copy = Parameter(name=self.name, value=val, var=self.var, lb=self.lb, ub=self.ub)
+        para_copy._expr = self._expr
+        para_copy.namespace = self.namespace
 
         return para_copy
 
-
-def _prepare_namespace_string(expr: str) -> str:
-    return sub('[\(\)\{.\}\\\]', '_', expr)