Fixed bug in CustomIntegrator detecting changes to context parameters (…

…openmm#4206)
erbad · Aug 28, 2023 · a0c7a7c · a0c7a7c
1 parent e069e1f
commit a0c7a7c
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diff --git a/platforms/common/src/CommonKernels.cpp b/platforms/common/src/CommonKernels.cpp
@@ -7087,6 +7087,7 @@ void CommonIntegrateCustomStepKernel::prepareForComputation(ContextImpl& context
     for (int i = 0; i < (int) parameterNames.size(); i++) {
         double value = context.getParameter(parameterNames[i]);
         if (value != localGlobalValues[parameterVariableIndex[i]]) {
+            expressionSet.setVariable(parameterVariableIndex[i], value);
             localGlobalValues[parameterVariableIndex[i]] = value;
             deviceGlobalsAreCurrent = false;
         }

diff --git a/tests/TestCustomIntegrator.h b/tests/TestCustomIntegrator.h
@@ -439,6 +439,10 @@ void testParameter() {
         integrator.step(1);
         ASSERT_EQUAL_TOL(context.getParameter("AndersenTemperature"), 0.1*(1<<(i+1)), 1e-10);
     }
+    context.setParameter("AndersenTemperature", -5.0);
+    integrator.step(1);
+    ASSERT_EQUAL(-5.0, integrator.getGlobalVariable(0));
+    ASSERT_EQUAL(-10.0, context.getParameter("AndersenTemperature"));
 }
 
 /**