From f19b6edc8ef90ee564ddd42e4c578cdd5567a143 Mon Sep 17 00:00:00 2001
From: Marvin <marvin-luecke@web.de>
Date: Thu, 30 Nov 2023 17:53:31 +0100
Subject: [PATCH] rng for sample_many_runs

---
 sponet/utils.py | 17 +++++++++++++++--
 1 file changed, 15 insertions(+), 2 deletions(-)

diff --git a/sponet/utils.py b/sponet/utils.py
index c5f9154..7feb4e6 100644
--- a/sponet/utils.py
+++ b/sponet/utils.py
@@ -1,4 +1,5 @@
 import numpy as np
+from numpy.random import Generator
 from numba import njit
 from scipy.integrate import solve_ivp
 import multiprocessing as mp
@@ -22,6 +23,7 @@ def sample_many_runs(
     num_runs: int,
     n_jobs: int = None,
     collective_variable: CollectiveVariable = None,
+    rng: Generator = np.random.default_rng(),
 ) -> tuple[np.ndarray, np.ndarray]:
     """
     Sample multiple runs of the model specified by params.
@@ -45,6 +47,8 @@ def sample_many_runs(
     collective_variable : CollectiveVariable, optional
         If collective variable is specified, the projected trajectory will be returned
         instead of the full trajectory.
+    rng : Generator, optional
+        random number generator
 
     Returns
     -------
@@ -57,7 +61,13 @@ def sample_many_runs(
     # no multiprocessing
     if n_jobs is None or n_jobs == 1:
         x_out = _sample_many_runs_subprocess(
-            params, initial_states, t_max, num_timesteps, num_runs, collective_variable
+            params,
+            initial_states,
+            t_max,
+            num_timesteps,
+            num_runs,
+            rng,
+            collective_variable,
         )
         return t_out, x_out
 
@@ -74,6 +84,7 @@ def sample_many_runs(
                 t_max,
                 num_timesteps,
                 chunk,
+                rng,
                 collective_variable,
             )
             for chunk in chunks
@@ -89,6 +100,7 @@ def sample_many_runs(
                 t_max,
                 num_timesteps,
                 num_runs,
+                rng,
                 collective_variable,
             )
             for chunk in chunks
@@ -108,6 +120,7 @@ def _sample_many_runs_subprocess(
     t_max: float,
     num_timesteps: int,
     num_runs: int,
+    rng: Generator,
     collective_variable: CollectiveVariable = None,
 ) -> np.ndarray:
     t_out = np.linspace(0, t_max, num_timesteps)
@@ -133,7 +146,7 @@ def _sample_many_runs_subprocess(
     for j in range(num_initial_states):
         for i in range(num_runs):
             t, x = model.simulate(
-                t_max, len_output=4 * num_timesteps, x_init=initial_states[j]
+                t_max, len_output=4 * num_timesteps, x_init=initial_states[j], rng=rng
             )
             t_ind = argmatch(t_out, t)
             if collective_variable is None: