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Added step to header when writing output traj through load_trajectori…
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…es.py
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fabsugar authored and giacomofiorin committed Oct 7, 2024
1 parent 6b3e16a commit b479202
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion colvartools/namd/load_trajectories.py
Original file line number Diff line number Diff line change
Expand Up @@ -76,7 +76,7 @@ def write_constant_bias_trajs(trajs, biases=[], variables=[],
pluto=np.c_[pluto,trajs[bias][variables[i]].values]
pluto=pluto[pluto[:, 0].argsort()]
np.savetxt("%s.%s.dat" % (output_prefix, bias),pluto,
header=" " + " ".join(str(variable) for variable in variables))
header="step" " " + " ".join(str(variable) for variable in variables))

# with open("%s.%s.dat" % (output_prefix, bias), 'w') as f:
# f.write(" # ")
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