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Backport fix from PR #123 #124

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Merged
lohedges merged 2 commits into from
Nov 9, 2023
Merged

Backport fix from PR #123 #124

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5ff22b3
Backport fix from PR #123. [ci skip]
lohedges Nov 9, 2023
43818b4
Add 2023.4.2 section with backported fixes. [ci skip]
lohedges Nov 9, 2023
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4 changes: 2 additions & 2 deletions corelib/src/libs/SireIO/biosimspace.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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();
}
Expand Down Expand Up @@ -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();
}
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6 changes: 6 additions & 0 deletions doc/source/changelog.rst
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Expand Up @@ -12,6 +12,12 @@ Development was migrated into the
`OpenBioSim <https://github.com/openbiosim>`__
organisation on `GitHub <https://github.com/openbiosim/sire>`__.

`2023.4.2 <https://github.com/openbiosim/sire/compare/2023.4.1...2023.4.2>`__
------------------------------------------------------------------------------

* Fixed use of ``QString::compare`` when comparing molecular properties during
a water topology swap.

`2023.4.1 <https://github.com/openbiosim/sire/compare/2023.4.0...2023.4.1>`__ - October 2023
---------------------------------------------------------------------------------------------

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