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

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

diff --git a/src/gromacs/awh/pointstate.h b/src/gromacs/awh/pointstate.h
index a66a6371c242e520cb119564e35efb8b99218bba..a893140b6b90249bf24bdf0c9525de2c7b5cf52e 100644 (file)
--- a/src/gromacs/awh/pointstate.h
+++ b/src/gromacs/awh/pointstate.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2015,2016,2017,2018,2019, by the GROMACS development team, led by
+ * Copyright (c) 2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -322,6 +322,13 @@ public:
      */
     void samplePmf(double convolvedBias);
 
+    /*! \brief Update the PMF histogram of unvisited coordinate values
+     * (along a lambda axis)
+     *
+     * \param[in] bias  The bias to update with.
+     */
+    void updatePmfUnvisited(double bias);
+
 private:
     /*! \brief Update the free energy estimate of a point.
      *