From 64f66975732aa43cffb7020b01f12ba86978ec1d Mon Sep 17 00:00:00 2001
From: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Date: Sun, 5 Feb 2023 19:22:46 +0100
Subject: [PATCH] use fitmodels, return dict

---
 src/nmreval/math/bootstrap.py | 57 ++++++++++++++++++++++-------------
 1 file changed, 36 insertions(+), 21 deletions(-)

diff --git a/src/nmreval/math/bootstrap.py b/src/nmreval/math/bootstrap.py
index de1eddf..7c3bef7 100644
--- a/src/nmreval/math/bootstrap.py
+++ b/src/nmreval/math/bootstrap.py
@@ -1,4 +1,5 @@
 import multiprocessing
+from typing import Callable
 
 import numpy as np
 
@@ -6,10 +7,18 @@ from numpy import arange
 from numpy.random import default_rng
 from scipy.optimize import least_squares
 
+from nmreval.models.relaxation import TwoSatRecAbsolute
+from nmreval.utils.text import convert
+
 
 class Bootstrap:
     def __init__(self, func, x, y, p, bounds=None, n_sims=1000, seed=None):
-        self._func = func
+        if hasattr(func, 'func'):
+            self._func = func.func
+            self.model = func
+        else:
+            self._func = func
+            self.model = None
         self._x = x
         self._y = y
         self._bounds = bounds
@@ -18,15 +27,15 @@ class Bootstrap:
         self.num = len(self._x)
         self._p_start = p
 
-        self.manager = multiprocessing.Manager()
-
         self.rng = default_rng(seed=seed)
 
     def resid(self, pp, xx, yy):
         return self._func(xx, *pp) - yy
 
     def run(self):
-        shared_list = self.manager.list()
+
+        manager = multiprocessing.Manager()
+        shared_list = manager.list()
 
         sims_to_do = self.n_sims
         while sims_to_do > 0:
@@ -44,13 +53,22 @@ class Bootstrap:
 
             sims_to_do = self.n_sims - len(shared_list)
 
-        parameter = np.empty((self.n_sims, len(self._p_start)))
-        chi = np.empty(self.n_sims)
-        for i, (p, c) in enumerate(shared_list):
-            parameter[i] = p
-            chi[i] = c
+        return self.create_results(list(shared_list))
 
-        return parameter, chi
+    def create_results(self, raw_results: list) -> dict:
+
+        if self.model is not None:
+            keys = [convert(p, old='tex', new='str', brackets=False) for p in self.model.params] + ['chi2']
+        else:
+            keys = ['p'+str(i) for i in range(len(self._p_start))] + ['chi2']
+
+        dic = {k: np.empty(self.n_sims) for k in keys}
+
+        for i, p in enumerate(raw_results):
+            for k, p_k in zip(keys, p):
+                dic[k][i] = p_k
+
+        return dic
 
     def fit(self, ind, ret_list):
         r = least_squares(self.resid, self._p_start, bounds=self._bounds, args=(self._x[ind], self._y[ind]))
@@ -58,15 +76,10 @@ class Bootstrap:
             print('failure', r.status)
             return
 
-        res = []
-        res.extend(r.x.tolist())
-
-        ret_list.append((res, sum(r.fun**2)))
-
-
-def mag(xx, *p):
-    return p[0]*(1-np.exp(-(xx/p[1])**p[2])) + p[3]*(1-np.exp(-(xx/p[4])**p[5])) + p[6]
+        res = r.x.tolist()
+        res.append(np.sum(r.fun**2))
 
+        ret_list.append(res)
 
 
 if __name__ == '__main__':
@@ -76,13 +89,15 @@ if __name__ == '__main__':
     bounds = ([0] * 6 + [-np.inf], [np.inf, np.inf, 1, np.inf, 20, 1, np.inf])
     # bounds = (-np.inf, np.inf)
 
+    mag = TwoSatRecAbsolute.func
+
     y = mag(x, *p) + 10 * (2 * np.random.randn(len(x)) - 1)
 
     import matplotlib.pyplot as plt
     plt.semilogx(x, y)
     plt.show()
 
-    bootstrap3 = Bootstrap(mag, x, y, p, bounds=bounds, n_sims=10)
-    from pprint import pprint
-    pprint(bootstrap3.run())
+
+    bootstrap3 = Bootstrap(TwoSatRecAbsolute, x, y, p, bounds=bounds, n_sims=10)
+    print(bootstrap3.run())