From 9baa004f6afcf6b2ecde8dbb2ca5c5d211e83c10 Mon Sep 17 00:00:00 2001
From: Thibault Tubiana <tubiana.thibault@gmail.com>
Date: Sat, 6 Feb 2021 17:07:55 +0100
Subject: [PATCH] Distance matrix initialization bug(?) fixed. np.empty seems
 to produces hazardous values. It is now replace with np.zeros.

---
 setup.py           | 2 +-
 ttclust/ttclust.py | 2 +-
 ttclust/version.py | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/setup.py b/setup.py
index 8f37806..bb7330e 100644
--- a/setup.py
+++ b/setup.py
@@ -2,7 +2,7 @@
 
 MAJOR = 4
 MINOR = 8
-PATCH = 3
+PATCH = 4
 VERSION = "{}.{}.{}".format(MAJOR, MINOR, PATCH)
 
 with open("ttclust/version.py", "w") as f:
diff --git a/ttclust/ttclust.py b/ttclust/ttclust.py
index 6a8b5c9..0d9832b 100644
--- a/ttclust/ttclust.py
+++ b/ttclust/ttclust.py
@@ -540,7 +540,7 @@ def create_DM(traj, args):
         print("NOTE : Extraction of subtrajectory for time optimisation")
         traj_aligned = extract_selected_atoms(rmsd_string, traj_aligned, args["logname"])
     # matrix initialization
-    distances = np.empty((traj.n_frames, traj.n_frames))
+    distances = np.zeros((traj.n_frames, traj.n_frames))
 
     # Searching if a distance file already exist
     distance_file = search_dist_mat(untouch_rmsd_string, args)
diff --git a/ttclust/version.py b/ttclust/version.py
index 87a867f..5d1d17d 100644
--- a/ttclust/version.py
+++ b/ttclust/version.py
@@ -1 +1 @@
-__version__ = '4.8.3'
+__version__ = '4.8.4'