bug fix in saving the representative frame (again).

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:
     - '[email protected]'
+
+
+

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:

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))
 
 

ttclust/version.py

@@ -1 +1 @@
-__version__ = '4.6.8'
+__version__ = '4.6.9'