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

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

diff --git a/src/gromacs/awh/coordstate.h b/src/gromacs/awh/coordstate.h
index f924ef449d592156fcbb9a17e4eb58007d344867..f38ce86de98e2c27f0216138d849397f47654859 100644 (file)
--- a/src/gromacs/awh/coordstate.h
+++ b/src/gromacs/awh/coordstate.h
@@ -126,6 +126,10 @@ public:
      */
     int umbrellaGridpoint() const { return umbrellaGridpoint_; }
 
+    /*! \brief Sets the umbrella grid point to the current grid point
+     */
+    void setUmbrellaGridpointToGridpoint();
+
 private:
     awh_dvec coordValue_;        /**< Current coordinate value in (nm or rad) */
     int      gridpointIndex_;    /**< The grid point index for the current coordinate value */