From 1c1cd60bafa3f7c3f3a6802577dd3647983551b2 Mon Sep 17 00:00:00 2001 From: yihengwuKP Date: Mon, 15 Nov 2021 18:21:17 -0600 Subject: [PATCH] Fix the indent and ot bugs in reorder_remd_traj.py --- tools/replica/reorder_remd_traj.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/tools/replica/reorder_remd_traj.py b/tools/replica/reorder_remd_traj.py index 5033ae1e53..205e5a34f9 100644 --- a/tools/replica/reorder_remd_traj.py +++ b/tools/replica/reorder_remd_traj.py @@ -206,7 +206,7 @@ def get_byte_index(rep_inds, byteindfns, intrajfns): # close the trajfile object fobj.close() - return + return def write_reordered_traj(temp_inds, byte_inds, outtemps, temps, @@ -459,6 +459,8 @@ if __name__ == "__main__": # get (unordered) trajectories temps = np.loadtxt(tempfn) + if not out_temps: + out_temps = temps ntemps = len(temps) intrajfns = ["%s.%d.lammpstrj" % (traj_prefix, k) for k in range(ntemps)] # check if the trajs. (or their zipped versions are present)