From 5ff22b3942f79681e421371b831eec2d42bdcd13 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Thu, 9 Nov 2023 09:27:39 +0000 Subject: [PATCH 1/2] Backport fix from PR #123. [ci skip] --- corelib/src/libs/SireIO/biosimspace.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/corelib/src/libs/SireIO/biosimspace.cpp b/corelib/src/libs/SireIO/biosimspace.cpp index 475fd6a2f..94a9a74cf 100644 --- 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(); } From 43818b4af519d71071b2ad6bcd8b3bd7213ea4f9 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Thu, 9 Nov 2023 09:55:08 +0000 Subject: [PATCH 2/2] Add 2023.4.2 section with backported fixes. [ci skip] --- doc/source/changelog.rst | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/doc/source/changelog.rst b/doc/source/changelog.rst index 48fb053e1..b0a55e0c1 100644 --- a/doc/source/changelog.rst +++ b/doc/source/changelog.rst @@ -12,6 +12,12 @@ Development was migrated into the `OpenBioSim `__ organisation on `GitHub `__. +`2023.4.2 `__ +------------------------------------------------------------------------------ + +* Fixed use of ``QString::compare`` when comparing molecular properties during + a water topology swap. + `2023.4.1 `__ - October 2023 ---------------------------------------------------------------------------------------------