Merge pull request #131 from OpenBioSim/fix_130

Fix issue #130
OpenBioSim · Nov 29, 2023 · f00b9b3 · f00b9b3
2 parents 72d24ca + 1bcc23e
commit f00b9b3
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diff --git a/doc/source/changelog.rst b/doc/source/changelog.rst
@@ -48,6 +48,9 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
   to keep existing behaviour, but we would recommend setting this to ``True``
   and would like to change the default in the future.
 
+* Fix validation of ``perturbable_constraint`` dynamics option when the string
+  includes hyphens. This fixes issue #130.
+
 * Fix streaming of :cls:`~sire.vol.TriclinicBox` objects. This fixes issue #128.
 
 * Please add an item to this changelog when you create your PR

diff --git a/wrapper/Convert/SireOpenMM/openmmmolecule.cpp b/wrapper/Convert/SireOpenMM/openmmmolecule.cpp
@@ -130,19 +130,19 @@ OpenMMMolecule::OpenMMMolecule(const Molecule &mol,
         {
             perturbable_constraint_type = CONSTRAIN_NONE;
         }
-        else if (c == "h-bonds")
+        else if (c == "h-bonds" or c == "h_bonds")
         {
             perturbable_constraint_type = CONSTRAIN_HBONDS;
         }
         else if (c == "bonds")
         {
             perturbable_constraint_type = CONSTRAIN_BONDS;
         }
-        else if (c == "h-bonds-h-angles")
+        else if (c == "h-bonds-h-angles" or c == "h_bonds_h_angles")
         {
             perturbable_constraint_type = CONSTRAIN_HBONDS | CONSTRAIN_HANGLES;
         }
-        else if (c == "bonds-h-angles")
+        else if (c == "bonds-h-angles" or c == "bonds_h_angles")
         {
             perturbable_constraint_type = CONSTRAIN_BONDS | CONSTRAIN_HANGLES;
         }