From 083e26c86f82a74ac98ead21d322b9e5b92e9734 Mon Sep 17 00:00:00 2001
From: Thibault <tubiana.thibault@gmail.com>
Date: Sun, 1 Sep 2019 19:23:38 +0200
Subject: [PATCH] bug fix in saving the representative frame (again).

---
 recipes/meta.yaml  | 9 ++++++---
 setup.py           | 2 +-
 ttclust/ttclust.py | 7 +++----
 ttclust/version.py | 2 +-
 4 files changed, 11 insertions(+), 9 deletions(-)

diff --git a/recipes/meta.yaml b/recipes/meta.yaml
index 7fd8d8d..3194ad9 100644
--- a/recipes/meta.yaml
+++ b/recipes/meta.yaml
@@ -11,9 +11,9 @@ package:
 #  sha256: 205a41d04f11a9e6ce25987d002887b57e584565737d023f0caae1e1152cd3d9
 
 source:
-    path: ../  
+    path: ../
+
 
-    
 chanels:
   - tubiana
   - conda-forge
@@ -37,7 +37,7 @@ requirements:
     - pandas
     - scikit-learn
     - prettytable
-    
+
   run:
     - python
     - mdtraj
@@ -67,3 +67,6 @@ about:
 extra:
   recipe-maintainers:
     - 'tubiana.thibault@gmail.com'
+
+
+
diff --git a/setup.py b/setup.py
index 344f7f9..829b949 100644
--- a/setup.py
+++ b/setup.py
@@ -2,7 +2,7 @@
 
 MAJOR = 4
 MINOR = 6
-PATCH = 7
+PATCH = 9
 VERSION = "{}.{}.{}".format(MAJOR, MINOR, PATCH)
 
 with open("ttclust/version.py", "w") as f:
diff --git a/ttclust/ttclust.py b/ttclust/ttclust.py
index 1f78286..8ece53d 100644
--- a/ttclust/ttclust.py
+++ b/ttclust/ttclust.py
@@ -470,8 +470,7 @@ def calculate_representative_frame_spread(clusters_list, DM):
             # Representative frame = frame with lower RMSD between all other
             # frame of the cluster
             repre = min(mean_rmsd_per_frame, key=mean_rmsd_per_frame.get)
-            cluster.representative = repre + 1  # Don't forget +1 to get the
-            # real frame number
+            cluster.representative = repre
 
             # spread = mean rmsd in all the cluster (*10 to have angstöm)
             cluster.spread = sum(mean_rmsd_per_frame.values()) / len(frames)
@@ -721,9 +720,9 @@ def write_representative_frame(traj, cluster, logname):
     frame = cluster.representative
     size = cluster.size
     #bugfix in 4.6.8
-    traj[frame-1].save_pdb("{}/C{}-f{}-s{}.pdb".format(logname,
+    traj[frame].save_pdb("{}/C{}-f{}-s{}.pdb".format(logname,
                                                      cluster_num,
-                                                     frame,
+                                                     frame+1, # +1 to get the 1 index based frame
                                                      size))
 
 
diff --git a/ttclust/version.py b/ttclust/version.py
index 57a2b5a..4563888 100644
--- a/ttclust/version.py
+++ b/ttclust/version.py
@@ -1 +1 @@
-__version__ = '4.6.8'
+__version__ = '4.6.9'