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Merge pull request #3027 from yihengwuKP/fix-reorder-remd

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Fix the indent and ot bugs in reorder_remd_traj.py
This commit is contained in:
Axel Kohlmeyer
2021-11-17 14:11:12 -05:00
committed by GitHub
parent 377b5b4ab3 1c1cd60baf
commit 229ce0a61b
1 changed files with 3 additions and 1 deletions
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tools/replica/reorder_remd_traj.py
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@ -206,7 +206,7 @@ def get_byte_index(rep_inds, byteindfns, intrajfns):
# close the trajfile object # close the trajfile object
fobj.close() fobj.close()
return return
def write_reordered_traj(temp_inds, byte_inds, outtemps, temps, def write_reordered_traj(temp_inds, byte_inds, outtemps, temps,
@ -459,6 +459,8 @@ if __name__ == "__main__":
# get (unordered) trajectories # get (unordered) trajectories
temps = np.loadtxt(tempfn) temps = np.loadtxt(tempfn)
if not out_temps:
out_temps = temps
ntemps = len(temps) ntemps = len(temps)
intrajfns = ["%s.%d.lammpstrj" % (traj_prefix, k) for k in range(ntemps)] intrajfns = ["%s.%d.lammpstrj" % (traj_prefix, k) for k in range(ntemps)]
# check if the trajs. (or their zipped versions are present) # check if the trajs. (or their zipped versions are present)