Add lambda state to dhdl.xvg with AWH fep

[alexxy/gromacs.git] / src / gromacs / applied_forces / awh / read_params.cpp

diff --git a/src/gromacs/applied_forces/awh/read_params.cpp b/src/gromacs/applied_forces/awh/read_params.cpp
index 6fa98dc4c38b96b53bcf8475569e4809c9f2b0c2..f2b1805209eb113ecb0642b9f1eb82b543d6668e 100644 (file)
--- a/src/gromacs/applied_forces/awh/read_params.cpp
+++ b/src/gromacs/applied_forces/awh/read_params.cpp
@@ -1357,4 +1357,20 @@ void checkAwhParams(const AwhParams& awhParams, const t_inputrec& ir, warninp_t
     }
 }
 
+bool awhHasFepLambdaDimension(const AwhParams& awhParams)
+{
+    for (const auto& biasParams : awhParams.awhBiasParams())
+    {
+        for (const auto& dimParams : biasParams.dimParams())
+        {
+            if (dimParams.coordinateProvider() == AwhCoordinateProviderType::FreeEnergyLambda)
+            {
+                return true;
+            }
+        }
+    }
+
+    return false;
+}
+
 } // namespace gmx