Merge pull request #204 from fjclark/devel

Bug Fix: Avoid inserting pair into boresch_dof_data until after try-except block

doc/source/changelog.rst

@@ -24,6 +24,7 @@ within the biomolecular simulation community. Our software is hosted via the `Op
 * Add functionality to allow manual rotation and reduction of triclinic boxes, rather than performing automatically on read (`#175 <https://github.com/OpenBioSim/biosimspace/pull/175>`__).
 * Allow unit-based protocol options to be passed as strings (`#179 <https://github.com/OpenBioSim/biosimspace/pull/179>`__).
 * Fix assignment of ``gpu`` configuration option for SOMD (`#181 <https://github.com/OpenBioSim/biosimspace/pull/181>`__).
+* Fix bug in the BSS Boresch restraint search code (`#204 <https://github.com/OpenBioSim/biosimspace/pull/204>`__).
 
 `2023.3.1 <https://github.com/openbiosim/biosimspace/compare/2023.3.0...2023.3.1>`_ - Aug 14 2023
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python/BioSimSpace/Sandpit/Exscientia/FreeEnergy/_restraint_search.py

@@ -1374,7 +1374,6 @@ def _findOrderedBoresch(
                 pair_list[:no_pairs],
                 desc="Scoring candidate Boresch anchor points. Anchor set no: ",
             ):
-                boresch_dof_data[pair] = {}
                 l1_idx, r1_idx = pair
                 try:
                     _, l2_idx, l3_idx = _getAnchorAts(l1_idx, ligand_selection_str, u)
@@ -1383,6 +1382,8 @@ def _findOrderedBoresch(
                     _AnalysisError
                 ):  # Failed to find full set of anchor points for this pair
                     continue
+
+                boresch_dof_data[pair] = {}
                 boresch_dof_data[pair]["anchor_ats"] = [
                     l1_idx,
                     l2_idx,