Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / legacyheaders / sim_util.h

diff --git a/src/gromacs/legacyheaders/sim_util.h b/src/gromacs/legacyheaders/sim_util.h
index e5eb4685886dbf111cabe9e77311d85fdb7c9ad0..b7f94dea7fd5af1d40ded346bd7c75288d89eb1e 100644 (file)
--- a/src/gromacs/legacyheaders/sim_util.h
+++ b/src/gromacs/legacyheaders/sim_util.h
@@ -38,22 +38,25 @@
 #ifndef _sim_util_h
 #define _sim_util_h
 
-#include "typedefs.h"
-#include "mdebin.h"
-#include "update.h"
-#include "vcm.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/mdebin.h"
+#include "gromacs/legacyheaders/update.h"
+#include "gromacs/legacyheaders/vcm.h"
 #include "../fileio/enxio.h"
 #include "../fileio/mdoutf.h"
+#include "../timing/wallcycle.h"
 #include "../timing/walltime_accounting.h"
 
 #ifdef __cplusplus
 extern "C" {
 #endif
 
+struct t_graph;
+
 typedef struct gmx_global_stat *gmx_global_stat_t;
 
 void do_pbc_first(FILE *log, matrix box, t_forcerec *fr,
-                  t_graph *graph, rvec x[]);
+                  struct t_graph *graph, rvec x[]);
 
 void do_pbc_first_mtop(FILE *fplog, int ePBC, matrix box,
                        gmx_mtop_t *mtop, rvec x[]);
@@ -106,13 +109,13 @@ void finish_run(FILE *log, t_commrec *cr,
                 t_inputrec *inputrec,
                 t_nrnb nrnb[], gmx_wallcycle_t wcycle,
                 gmx_walltime_accounting_t walltime_accounting,
-                wallclock_gpu_t *gputimes,
+                struct nonbonded_verlet_t *nbv,
                 gmx_bool bWriteStat);
 
 void calc_enervirdiff(FILE *fplog, int eDispCorr, t_forcerec *fr);
 
-void calc_dispcorr(FILE *fplog, t_inputrec *ir, t_forcerec *fr,
-                   gmx_int64_t step, int natoms,
+void calc_dispcorr(t_inputrec *ir, t_forcerec *fr,
+                   int natoms,
                    matrix box, real lambda, tensor pres, tensor virial,
                    real *prescorr, real *enercorr, real *dvdlcorr);
 
@@ -137,6 +140,8 @@ void init_md(FILE *fplog,
              gmx_wallcycle_t wcycle);
 /* Routine in sim_util.c */
 
+gmx_bool use_GPU(const struct nonbonded_verlet_t *nbv);
+
 #ifdef __cplusplus
 }
 #endif