Merge branch release-2016

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

diff --git a/src/gromacs/mdlib/md_support.h b/src/gromacs/mdlib/md_support.h
index b2b8b25b8ce5b6e39f3f0ba71c09f4282c1a9429..0ad1879c35c65c7f4294dc69a34c70347ae834e8 100644 (file)
--- a/src/gromacs/mdlib/md_support.h
+++ b/src/gromacs/mdlib/md_support.h
@@ -51,14 +51,13 @@ struct t_forcerec;
 struct t_grpopts;
 struct t_lambda;
 struct t_nrnb;
-struct t_state;
+class t_state;
 struct t_trxframe;
 
 namespace gmx
 {
-
+class MDLogger;
 class SimulationSignaller;
-
 }
 
 /* Define a number of flags to better control the information
@@ -92,16 +91,9 @@ class SimulationSignaller;
 /*! \brief Return the number of steps that will take place between
  * intra-simulation communications, given the constraints of the
  * inputrec and the value of mdrun -gcom. */
-int check_nstglobalcomm(FILE       *fplog,
-                        t_commrec  *cr,
-                        int         nstglobalcomm,
-                        t_inputrec *ir);
-
-/* check whether an 'nst'-style parameter p is a multiple of nst, and
-   set it to be one if not, with a warning. */
-void check_nst_param(FILE *fplog, t_commrec *cr,
-                     const char *desc_nst, int nst,
-                     const char *desc_p, int *p);
+int check_nstglobalcomm(const gmx::MDLogger &mdlog,
+                        int                  nstglobalcomm,
+                        t_inputrec          *ir);
 
 /*! \brief Return true if the \p value is equal across the set of multi-simulations
  *
@@ -112,10 +104,6 @@ bool multisim_int_all_are_equal(const gmx_multisim_t *ms,
 void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
                          gmx_bool *bLastStep);
 
-/* get the conserved energy associated with the ensemble type*/
-real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state,
-                                      t_extmass *MassQ);
-
 /* set the lambda values at each step of mdrun when they change */
 void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
                          t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[]);
@@ -123,10 +111,6 @@ void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
 int multisim_min(const gmx_multisim_t *ms, int nmin, int n);
 /* Set an appropriate value for n across the whole multi-simulation */
 
-void copy_coupling_state(t_state *statea, t_state *stateb,
-                         gmx_ekindata_t *ekinda, gmx_ekindata_t *ekindb, t_grpopts* opts);
-/* Copy stuff from state A to state B */
-
 void compute_globals(FILE *fplog, gmx_global_stat *gstat, t_commrec *cr, t_inputrec *ir,
                      t_forcerec *fr, gmx_ekindata_t *ekind,
                      t_state *state, t_mdatoms *mdatoms,