ensure moving restraint is reset when walkers are reset in incrementa…

…l learning
molmod · Nov 4, 2023 · eb99609 · eb99609
1 parent 1c21ed0
commit eb99609
Showing 1 changed file with 1 addition and 3 deletions.
diff --git a/psiflow/learning.py b/psiflow/learning.py
@@ -326,11 +326,9 @@ def update_walkers(self, walkers: list[BaseWalker], initialize=False):
             assert "MOVINGRESTRAINT" in walker.bias.keys
             _, kappas, centers = walker.bias.get_moving_restraint(self.cv_name)
             steps = walker.steps
-            if initialize:
+            if initialize or walker.is_reset().result():
                 new_centers = (self.cv_start, self.cv_start + self.cv_delta)
             else:
-                if walker.is_reset().result():
-                    continue
                 new_centers = (
                     centers[1],
                     centers[1] + self.cv_delta,