From 5ae3a11f0618037a5d91e4d9940936720901b777 Mon Sep 17 00:00:00 2001 From: jfi22496 Date: Fri, 25 Aug 2023 17:02:15 +0100 Subject: [PATCH] Added some testing --- xchemalign/aligner.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/xchemalign/aligner.py b/xchemalign/aligner.py index 411f387..1227325 100644 --- a/xchemalign/aligner.py +++ b/xchemalign/aligner.py @@ -599,7 +599,8 @@ def _perform_alignments(self, meta): new_meta[Constants.META_TRANSFORMS] = {} print(new_meta[Constants.META_REFERENCE_ALIGNMENTS]) - raise Exception + if len(fs_model.reference_alignments) > 1: + raise Exception ## Get the observation to conformer site transforms ligand_neighbourhood_transforms = read_yaml(fs_model.ligand_neighbourhood_transforms)