Merge pull request #123 from OpenBioSim/fix_122

Fix issue #122
OpenBioSim · Nov 7, 2023 · 4a1025e · 4a1025e
2 parents 72b24cd + 4ee3a2d
commit 4a1025e
Show file tree

Hide file tree

Showing 2 changed files with 5 additions and 2 deletions.
diff --git a/corelib/src/libs/SireIO/biosimspace.cpp b/corelib/src/libs/SireIO/biosimspace.cpp
@@ -271,7 +271,7 @@ namespace SireIO
         // Copy across all properties that are unique to the original molecule.
         for (const auto &prop : molecule.propertyKeys())
         {
-            if (not water.hasProperty(prop) and not prop.compare("is_non_searchable_water"))
+            if (not water.hasProperty(prop) and prop.compare("is_non_searchable_water") != 0)
             {
                 edit_mol = edit_mol.setProperty(prop, molecule.property(prop)).molecule();
             }
@@ -493,7 +493,7 @@ namespace SireIO
         // Copy across all properties that are unique to the original molecule.
         for (const auto &prop : molecule.propertyKeys())
         {
-            if (not water.hasProperty(prop) and not prop.compare("is_non_searchable_water"))
+            if (not water.hasProperty(prop) and prop.compare("is_non_searchable_water") != 0)
             {
                 edit_mol = edit_mol.setProperty(prop, molecule.property(prop)).molecule();
             }

diff --git a/doc/source/changelog.rst b/doc/source/changelog.rst
@@ -15,6 +15,9 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
 `2023.5.0 <https://github.com/openbiosim/sire/compare/2023.4.0...2023.5.0>`__ - December 2023
 ---------------------------------------------------------------------------------------------
 
+* Fix use of ``QString::compare`` when comparing molecular properties during
+  a water topology swap.
+
 * Added a new :mod:`sire.options` module that contains new
   :cls:`sire.options.Option` objects to represent configurable options.
   These include documentation, and make it easier to validate and expose