From 8e2c34a56bf77d5ba986ba4656af10f746b48153 Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Wed, 7 Jan 2026 13:25:59 +0000 Subject: [PATCH] Fix get_rest2_scale method. [closes #391] --- doc/source/changelog.rst | 2 ++ src/sire/mol/_dynamics.py | 17 +++++++++-------- 2 files changed, 11 insertions(+), 8 deletions(-) diff --git a/doc/source/changelog.rst b/doc/source/changelog.rst index 032e5d270..a2b39cab0 100644 --- a/doc/source/changelog.rst +++ b/doc/source/changelog.rst @@ -25,6 +25,8 @@ organisation on `GitHub `__. * Fix recursion bug in :func:`sire.base.wrap()` function. +* Fix :meth:`Dynamics.get_rest2_scale()` method. + `2025.3.0 `__ - November 2025 --------------------------------------------------------------------------------------------- diff --git a/src/sire/mol/_dynamics.py b/src/sire/mol/_dynamics.py index e8171ddbf..3e6e2dfb0 100644 --- a/src/sire/mol/_dynamics.py +++ b/src/sire/mol/_dynamics.py @@ -762,6 +762,15 @@ def integrator(self): else: return self._omm_mols.getIntegrator() + def get_rest2_scale(self): + """ + Return the current REST2 scaling factor. + """ + if self.is_null(): + return None + else: + return self._omm_mols.get_rest2_scale() + def info(self): if self.is_null(): return None @@ -1922,16 +1931,8 @@ def get_rest2_scale(self): """ Return the current REST2 scaling factor. """ - if self.is_null(): - return None return self._d.get_rest2_scale() - def set_rest2_scale(self, rest2_scale: float): - """ - Set the current REST2 scaling factor. - """ - self._d.set_rest2_scale(rest2_scale=rest2_scale) - def ensemble(self): """ Return the ensemble in which the simulation is being performed