From b20d7e61b2edb93ea11a919a449e768e97c261c4 Mon Sep 17 00:00:00 2001
From: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Date: Sun, 5 Feb 2023 18:05:14 +0100
Subject: [PATCH] first test

---
 src/nmreval/math/bootstrap.py | 88 +++++++++++++++++++++++++++++++++++
 1 file changed, 88 insertions(+)
 create mode 100644 src/nmreval/math/bootstrap.py

diff --git a/src/nmreval/math/bootstrap.py b/src/nmreval/math/bootstrap.py
new file mode 100644
index 0000000..de1eddf
--- /dev/null
+++ b/src/nmreval/math/bootstrap.py
@@ -0,0 +1,88 @@
+import multiprocessing
+
+import numpy as np
+
+from numpy import arange
+from numpy.random import default_rng
+from scipy.optimize import least_squares
+
+
+class Bootstrap:
+    def __init__(self, func, x, y, p, bounds=None, n_sims=1000, seed=None):
+        self._func = func
+        self._x = x
+        self._y = y
+        self._bounds = bounds
+        self.n_sims = n_sims
+        self.idx = arange(len(self._x))
+        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()
+
+        sims_to_do = self.n_sims
+        while sims_to_do > 0:
+            # print('next_round', sims_to_do)
+            jobs = []
+            for i in range(sims_to_do):
+                # drawing inside fit gives same ind for all
+                ind = self.rng.choice(self.idx, self.num, replace=True)
+                p = multiprocessing.Process(target=self.fit, args=(ind, shared_list))
+                jobs.append(p)
+                p.start()
+
+            for p in jobs:
+                p.join()
+
+            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 parameter, chi
+
+    def fit(self, ind, ret_list):
+        r = least_squares(self.resid, self._p_start, bounds=self._bounds, args=(self._x[ind], self._y[ind]))
+        if not r.success:  # r.status == 0:
+            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]
+
+
+
+if __name__ == '__main__':
+    x = np.logspace(-4, 2, num=31)
+
+    p = [1000, 0.03, 1, 100, 0.9, 0.5, 0]
+    bounds = ([0] * 6 + [-np.inf], [np.inf, np.inf, 1, np.inf, 20, 1, np.inf])
+    # bounds = (-np.inf, np.inf)
+
+    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())
+