Revert "Eliminate mdlib/mdrun.h"

[alexxy/gromacs.git] / src / gromacs / mdlib / mdrun.h

diff --git a/src/gromacs/mdtypes/mdrunoptions.h b/src/gromacs/mdlib/mdrun.h
similarity index 82%
rename from src/gromacs/mdtypes/mdrunoptions.h
rename to src/gromacs/mdlib/mdrun.h
index 8e7f626310950117209bafa8cdfbbdb7760091fe..b4f85cfeac94ac3b2125b470facbad48fac53512 100644 (file)
--- a/src/gromacs/mdtypes/mdrunoptions.h
+++ b/src/gromacs/mdlib/mdrun.h
@@ -1,7 +1,9 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014,2015,2017,2018, 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.
@@ -32,28 +34,25 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
+
 /*! \libinternal \file
  *
- * \brief This file declares helper functionality for legacy option handling for mdrun
- *
- * It is likely that much of this content will move closer to the
- * functionality that supports the respective features. For example,
- * modules that change behaviour according to whether it is a rerun
- * could register themselves with the rerun module and get notified at
- * setup time to set their own boolean, rather than rely on a central
- * glob of mdrun options being passed around.
+ * \brief This file declares types and functions for initializing an MD run
  *
- * \ingroup module_mdtypes
+ * \author Berk Hess <hess@kth.se>
  * \inlibraryapi
  */
-#ifndef GMX_MDTYPES_MDRUNOPTIONS_H
-#define GMX_MDTYPES_MDRUNOPTIONS_H
 
-#include "gromacs/utility/basedefinitions.h"
+#ifndef GMX_MDLIB_MDRUN_H
+#define GMX_MDLIB_MDRUN_H
+
+#include "gromacs/timing/wallcycle.h"
 #include "gromacs/utility/real.h"
 
-namespace gmx
-{
+struct gmx_mtop_t;
+struct t_commrec;
+struct t_inputrec;
+class t_state;
 
 //! \internal \brief Options and settings for continuing from checkpoint
 struct ContinuationOptions
@@ -134,6 +133,17 @@ struct MdrunOptions
     int                 verboseStepPrintInterval = 100;
 };
 
-} // end namespace gmx
+//! \brief Allocate and initialize node-local state entries
+void set_state_entries(t_state *state, const t_inputrec *ir);
+
+//! \brief Broadcast inputrec and mtop and allocate node-specific settings
+void init_parallel(t_commrec *cr, t_inputrec *inputrec,
+                   gmx_mtop_t *mtop);
+
+//! \brief Broadcasts the, non-dynamic, state from the master to all ranks in cr->mpi_comm_mygroup
+//
+// This is intended to be used with MPI parallelization without
+// domain decompostion (currently with NM and TPI).
+void broadcastStateWithoutDynamics(const t_commrec *cr, t_state *state);
 
 #endif