Merge branch release-2020 into master

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

diff --git a/src/gromacs/mdlib/forcerec.h b/src/gromacs/mdlib/forcerec.h
index 39e5093af99f95a7a3c58e4b880f5bbd931591ba..c7f38cb5f5b800a11bce29de1ef13dfe5c5b58bc 100644 (file)
--- a/src/gromacs/mdlib/forcerec.h
+++ b/src/gromacs/mdlib/forcerec.h
@@ -3,7 +3,8 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013-2020, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017 The GROMACS development team.
+ * Copyright (c) 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.
@@ -37,21 +38,22 @@
 #ifndef GMX_MDLIB_FORCEREC_H
 #define GMX_MDLIB_FORCEREC_H
 
-#include "gromacs/mdlib/force_flags.h"
-#include "gromacs/mdlib/tgroup.h"
-#include "gromacs/mdlib/vsite.h"
-#include "gromacs/mdtypes/forcerec.h"
+#include "gromacs/math/vec.h"
 #include "gromacs/timing/wallcycle.h"
 #include "gromacs/utility/arrayref.h"
 
-struct gmx_device_info_t;
+struct DeviceInformation;
 struct gmx_hw_info_t;
 struct t_commrec;
 struct t_fcdata;
+struct t_forcerec;
 struct t_filenm;
 struct t_inputrec;
 struct gmx_gpu_info_t;
+struct gmx_localtop_t;
+struct gmx_mtop_t;
 struct gmx_wallcycle;
+struct interaction_const_t;
 
 namespace gmx
 {
@@ -59,9 +61,6 @@ class MDLogger;
 class PhysicalNodeCommunicator;
 } // namespace gmx
 
-//! Destroy a forcerec.
-void done_forcerec(t_forcerec* fr, int numMolBlocks);
-
 /*! \brief Print the contents of the forcerec to a file
  *
  * \param[in] fplog The log file to print to
@@ -102,12 +101,7 @@ void init_interaction_const_tables(FILE* fp, interaction_const_t* ic);
  * \param[in]  tabfn              Table potential file for non-bonded interactions
  * \param[in]  tabpfn             Table potential file for pair interactions
  * \param[in]  tabbfnm            Table potential files for bonded interactions
- * \param[in]  hardwareInfo       Information about hardware
- * \param[in]  deviceInfo         Info about GPU device to use for short-ranged work
- * \param[in]  useGpuForBonded    Whether bonded interactions will run on a GPU
- * \param[in]  pmeOnlyRankUsesGpu Whether there is a PME task on a GPU on a PME-only rank
  * \param[in]  print_force        Print forces for atoms with force >= print_force
- * \param[out] wcycle             Pointer to cycle counter object
  */
 void init_forcerec(FILE*                            fplog,
                    const gmx::MDLogger&             mdlog,
@@ -120,12 +114,7 @@ void init_forcerec(FILE*                            fplog,
                    const char*                      tabfn,
                    const char*                      tabpfn,
                    gmx::ArrayRef<const std::string> tabbfnm,
-                   const gmx_hw_info_t&             hardwareInfo,
-                   const gmx_device_info_t*         deviceInfo,
-                   bool                             useGpuForBonded,
-                   bool                             pmeOnlyRankUsesGpu,
-                   real                             print_force,
-                   gmx_wallcycle*                   wcycle);
+                   real                             print_force);
 
 /*! \brief Check whether molecules are ever distributed over PBC boundaries
  *
@@ -146,8 +135,4 @@ bool areMoleculesDistributedOverPbc(const t_inputrec& ir, const gmx_mtop_t& mtop
  */
 void forcerec_set_excl_load(t_forcerec* fr, const gmx_localtop_t* top);
 
-void free_gpu_resources(t_forcerec*                          fr,
-                        const gmx::PhysicalNodeCommunicator& physicalNodeCommunicator,
-                        const gmx_gpu_info_t&                gpu_info);
-
 #endif