From ea61a6014df165f14b0da289a185f0e8e7cae2c6 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Fri, 22 Mar 2024 13:01:15 +0000 Subject: [PATCH 1/2] group level configurator fix --- .../Framework/Configurators/GroupingLevelConfigurator.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py index 56be5ddfaa..324dca9229 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py @@ -110,7 +110,7 @@ def configure(self, value): trajConfig = self._configurable[self._dependencies["trajectory"]] atomSelectionConfig = self._configurable[self._dependencies["atom_selection"]] - allAtoms = sorted_atoms(trajConfig["chemical_system"].atom_list) + allAtoms = sorted_atoms(trajConfig["instance"].chemical_system.atom_list) groups = collections.OrderedDict() for i in range(atomSelectionConfig["selection_length"]): @@ -119,7 +119,7 @@ def configure(self, value): mass = atomSelectionConfig["masses"][i][0] at = allAtoms[idx] lvl = LEVELS[value][ - at.top_level_chemical_entity().__class__.__name__.lower() + at.top_level_chemical_entity.__class__.__name__.lower() ] parent = self.find_parent(at, lvl) d = groups.setdefault(parent, {}) From 775220af608cdb7a7374c0d766e121f191fc9ed5 Mon Sep 17 00:00:00 2001 From: Chi Cheng Date: Fri, 22 Mar 2024 13:04:48 +0000 Subject: [PATCH 2/2] applied black --- .../Framework/Configurators/GroupingLevelConfigurator.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py index 324dca9229..7329467de1 100644 --- a/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py +++ b/MDANSE/Src/MDANSE/Framework/Configurators/GroupingLevelConfigurator.py @@ -118,9 +118,7 @@ def configure(self, value): el = atomSelectionConfig["elements"][i][0] mass = atomSelectionConfig["masses"][i][0] at = allAtoms[idx] - lvl = LEVELS[value][ - at.top_level_chemical_entity.__class__.__name__.lower() - ] + lvl = LEVELS[value][at.top_level_chemical_entity.__class__.__name__.lower()] parent = self.find_parent(at, lvl) d = groups.setdefault(parent, {}) d.setdefault("indexes", []).append(idx)