Merge pull request #280 from fjclark/bugfix-force-specific-equation

Fix hasForceSpecificEquation

corelib/src/libs/SireCAS/lambdaschedule.cpp

@@ -1032,8 +1032,12 @@ bool LambdaSchedule::hasForceSpecificEquation(const QString &stage,
 
     if (force == "*")
         return false;
-    else
-        return this->stage_equations[idx].contains(_get_lever_name(force, lever));
+
+    // If there is a default equation for this force, always return true
+    if (this->stage_equations[idx].contains(_get_lever_name(force, "*")))
+        return true;
+
+    return this->stage_equations[idx].contains(_get_lever_name(force, lever));
 }
 
 SireCAS::Expression LambdaSchedule::_getEquation(int stage,

doc/source/changelog.rst

@@ -39,6 +39,9 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__.
 
 * Allow user to compute energy trajectory over a subset of the lambda windows for each lambda.
 
+* Fix the ``hasForceSpecificEquation`` function in the ``LambdaLever`` class so that it returns true if
+  there is a default equation for the force.
+
 `2024.3.1 <https://github.com/openbiosim/sire/compare/2024.3.0...2024.3.1>`__ - December 2024
 --------------------------------------------------------------------------------------------
 

tests/cas/test_lambdaschedule.py

@@ -145,3 +145,11 @@ def test_lambdaschedule():
     )
 
     _assert_same_equation(l.lam(), l.get_equation(stage="scale_up"), morph5_equation)
+
+@pytest.mark.parametrize("force, lever, contained", [
+    ("ghost-14", "kappa", True),
+    ("ghost-14", "epsilon", True)
+])
+def test_has_force_specific_equation(force, lever, contained):
+    l = sr.cas.LambdaSchedule.standard_decouple()
+    assert l.has_force_specific_equation("decouple", force, lever) == contained