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Fix issue #122 #123

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merged 2 commits into from
Nov 7, 2023
Merged

Fix issue #122 #123

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ef94072
Correctly use QString::compare in property comparison. [closes #122]
lohedges Nov 7, 2023
4ee3a2d
Update CHANGELOG.
lohedges Nov 7, 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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3 changes: 3 additions & 0 deletions doc/source/changelog.rst
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Expand Up @@ -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
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