From c9e023f1fba3c917b380b8fdd06cca90e265b84c Mon Sep 17 00:00:00 2001 From: allaffa Date: Tue, 15 Aug 2023 14:09:18 -0400 Subject: [PATCH] additional comment added --- hydragnn/utils/abstractrawdataset.py | 1 + 1 file changed, 1 insertion(+) diff --git a/hydragnn/utils/abstractrawdataset.py b/hydragnn/utils/abstractrawdataset.py index 62ea97a4e..f5946ba73 100644 --- a/hydragnn/utils/abstractrawdataset.py +++ b/hydragnn/utils/abstractrawdataset.py @@ -372,6 +372,7 @@ def __build_edge(self): ################################# # edge lengths already added manually if using PBC. + # if spherical coordinates or pair point is set up, then skip directly to edge_transformation if ( (not self.periodic_boundary_conditions) and (not hasattr(self, self.edge_feature_transform))