From 2a9373476dc3fc481d03b16a00146c61a255f6ce Mon Sep 17 00:00:00 2001 From: Thibault Date: Sun, 1 Sep 2019 16:18:49 +0200 Subject: [PATCH] bug fix in saving the representative frame. --- ttclust/ttclust.py | 3 ++- ttclust/version.py | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/ttclust/ttclust.py b/ttclust/ttclust.py index 3cf3ed0..1f78286 100644 --- a/ttclust/ttclust.py +++ b/ttclust/ttclust.py @@ -720,7 +720,8 @@ def write_representative_frame(traj, cluster, logname): cluster_num = cluster.id frame = cluster.representative size = cluster.size - traj[frame].save_pdb("{}/C{}-f{}-s{}.pdb".format(logname, + #bugfix in 4.6.8 + traj[frame-1].save_pdb("{}/C{}-f{}-s{}.pdb".format(logname, cluster_num, frame, size)) diff --git a/ttclust/version.py b/ttclust/version.py index 8d22ea9..57a2b5a 100644 --- a/ttclust/version.py +++ b/ttclust/version.py @@ -1 +1 @@ -__version__ = '4.6.7' +__version__ = '4.6.8'