refine = 'both' to retain old behaviour for dope scores

Degiacomi-Lab · Jun 28, 2023 · 68f788c · 68f788c
1 parent 9ccea59
commit 68f788c
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/examples/bb_example_subclassing_trainer.py b/examples/bb_example_subclassing_trainer.py
@@ -57,14 +57,14 @@ def valid_step(self, batch):
             decoded_batch = (self._internal['decoded'].permute(0,2,1)*self.std).data.cpu().numpy()
             for f in decoded_batch:
                 if np.isfinite(f).all():
-                    self.dope_scores.append(self.dope_score_class.get_score(f,refine=True))
+                    self.dope_scores.append(self.dope_score_class.get_score(f,refine='both'))
 
             #Calcutate dope of interpolated/generated structures
             self.interp_dope_scores = []
             interpolated_batch = (self._internal['generated'].permute(0,2,1)*self.std).data.cpu().numpy()
             for f in interpolated_batch:
                 if np.isfinite(f).all():
-                    self.interp_dope_scores.append(self.dope_score_class.get_score(f,refine=True))
+                    self.interp_dope_scores.append(self.dope_score_class.get_score(f,refine='both'))
             # These will calculate in the background, synchronize at the end of the epoch.
         return results