changed file destination in create_traj

Becksteinlab · Feb 15, 2024 · e494218 · e494218
1 parent 7be58c2
commit e494218
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/basicrta/weighted_density.py b/basicrta/weighted_density.py
@@ -71,8 +71,8 @@ def create_traj(self):
                         range(self.gibbs.processed_results.ncomp)]
             for k in range(self.gibbs.processed_results.ncomp):
                 swf, swl = wf[sortinds[k]], wl[sortinds[k]]
-                with mda.Writer(f'chol_traj_comp{k}_top{self.N}.xtc',
-                                len(write_ag.atoms)) as W:
+                with mda.Writer(f'{self.gibbs.residue}/chol_traj_comp{k}_top'
+                                f'{self.N}.xtc', len(write_ag.atoms)) as W:
                     for i, ts in tqdm(enumerate(self.u.trajectory[swf]),
                                       total=len(swf),
                                       desc=f'writing component {k}'):