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added trajectory extension
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basicrta/weighted_density.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -71,7 +71,7 @@ def create_traj(self):
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range(self.gibbs.processed_results.ncomp)]
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for k in range(self.gibbs.processed_results.ncomp):
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swf, swl = wf[sortinds[k]], wl[sortinds[k]]
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with mda.Writer(f'chol_traj_comp{k}_top{self.N}',
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with mda.Writer(f'chol_traj_comp{k}_top{self.N}.xtc',
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len(write_ag.atoms)) as W:
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for i, ts in tqdm(enumerate(self.u.trajectory[swf]),
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total=len(swf),

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