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Fix issue #457 #461

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Merged
lohedges merged 2 commits into from
Aug 24, 2026
Merged

Fix issue #457 #461

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f7f30dd
Fix "double - Complex" subtraction operator. [closes #457]
lohedges Aug 24, 2026
168c1ba
Fix dangling else in setAmberWater/setGromacsWater. [closes #462]
lohedges Aug 24, 2026
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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 @@ -466,7 +466,7 @@ namespace SireIO
}

// OPC
if (model == "OPC")
else if (model == "OPC")
{
double a = 0.1477224;

Expand Down Expand Up @@ -592,7 +592,7 @@ namespace SireIO
}

// OPC
if (model == "OPC")
else if (model == "OPC")
{
double a = 0.1477224;

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2 changes: 1 addition & 1 deletion corelib/src/libs/SireMaths/complex.cpp
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Expand Up @@ -396,7 +396,7 @@ namespace SireMaths
/** Subtraction */
Complex operator-(double x, const Complex &z)
{
return z - x;
return Complex(x) - z;
}

/** Multiplication */
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5 changes: 5 additions & 0 deletions doc/source/changelog.rst
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Expand Up @@ -52,6 +52,11 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
propagate several independent trajectories by swapping the energy trajectory and
simulation clock between blocks.

* Fixed the ``double - Complex`` subtraction operator in ``SireMaths::Complex``.

* Fixed a dangling ``else`` statement that caused ``setAmberWater`` and
``setGromacsWater`` to fail when using the TIP4P water model.

`2026.1.0 <https://github.com/openbiosim/sire/compare/2025.4.0...2026.1.0>`__ - June 2026
-----------------------------------------------------------------------------------------

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