Make it possible to use FEP lambda states as a reaction coordinate in AWH. Atom masse...

[alexxy/gromacs.git] / src / gromacs / awh / coordstate.cpp

diff --git a/src/gromacs/awh/coordstate.cpp b/src/gromacs/awh/coordstate.cpp
index 40b38da9538e21b3cad608eb1d29faa8608d525d..6de883221315b2ab4cbd70adfc0653bffbc34a88 100644 (file)
--- a/src/gromacs/awh/coordstate.cpp
+++ b/src/gromacs/awh/coordstate.cpp
@@ -194,4 +194,9 @@ void CoordState::restoreFromHistory(const AwhBiasStateHistory& stateHistory)
     umbrellaGridpoint_ = stateHistory.umbrellaGridpoint;
 }
 
+void CoordState::setUmbrellaGridpointToGridpoint()
+{
+    umbrellaGridpoint_ = gridpointIndex_;
+}
+
 } // namespace gmx