Distance matrix initialization bug(?) fixed.

np.empty seems to produces hazardous values. It is now replace with np.zeros.
tubiana · Feb 6, 2021 · 9baa004 · 9baa004
1 parent 74c193e
commit 9baa004
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git 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
@@ -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
@@ -1 +1 @@
-__version__ = '4.8.3'
+__version__ = '4.8.4'