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Fix issue #130 #131

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merged 2 commits into from
Nov 29, 2023
Merged

Fix issue #130 #131

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e95f821
Allow hyphens in perturbable_constraint option. [closes #130]
lohedges Nov 27, 2023
1bcc23e
Merge branch 'devel' into fix_130
chryswoods Nov 29, 2023
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3 changes: 3 additions & 0 deletions doc/source/changelog.rst
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Expand Up @@ -48,6 +48,9 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
to keep existing behaviour, but we would recommend setting this to ``True``
and would like to change the default in the future.

* Fix validation of ``perturbable_constraint`` dynamics option when the string
includes hyphens. This fixes issue #130.

* Please add an item to this changelog when you create your PR

`2023.4.1 <https://github.com/openbiosim/sire/compare/2023.4.0...2023.4.1>`__ - October 2023
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6 changes: 3 additions & 3 deletions wrapper/Convert/SireOpenMM/openmmmolecule.cpp
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Expand Up @@ -130,19 +130,19 @@ OpenMMMolecule::OpenMMMolecule(const Molecule &mol,
{
perturbable_constraint_type = CONSTRAIN_NONE;
}
else if (c == "h-bonds")
else if (c == "h-bonds" or c == "h_bonds")
{
perturbable_constraint_type = CONSTRAIN_HBONDS;
}
else if (c == "bonds")
{
perturbable_constraint_type = CONSTRAIN_BONDS;
}
else if (c == "h-bonds-h-angles")
else if (c == "h-bonds-h-angles" or c == "h_bonds_h_angles")
{
perturbable_constraint_type = CONSTRAIN_HBONDS | CONSTRAIN_HANGLES;
}
else if (c == "bonds-h-angles")
else if (c == "bonds-h-angles" or c == "bonds_h_angles")
{
perturbable_constraint_type = CONSTRAIN_BONDS | CONSTRAIN_HANGLES;
}
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