From 68f788c43540d56d755abc7648c4ff5d925ba482 Mon Sep 17 00:00:00 2001 From: SCM Date: Wed, 28 Jun 2023 12:23:52 +0100 Subject: [PATCH] refine = 'both' to retain old behaviour for dope scores --- examples/bb_example_subclassing_trainer.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/bb_example_subclassing_trainer.py b/examples/bb_example_subclassing_trainer.py index a31f19c..0555359 100644 --- 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