Merge branch 'release-4-6'

[alexxy/gromacs.git] / src / gromacs / mdlib / tpi.c

diff --git a/src/gromacs/mdlib/tpi.c b/src/gromacs/mdlib/tpi.c
index 9fcd6c6ee4ffecf934c1e4c755435954b9dab455..96d56632d36a924edc9b997a3c1e04c9204b5534 100644 (file)
--- a/src/gromacs/mdlib/tpi.c
+++ b/src/gromacs/mdlib/tpi.c
@@ -126,7 +126,7 @@ double do_tpi(FILE *fplog,t_commrec *cr,
               t_nrnb *nrnb,gmx_wallcycle_t wcycle,
               gmx_edsam_t ed,
               t_forcerec *fr,
-              int repl_ex_nst,int repl_ex_seed,
+              int repl_ex_nst, int repl_ex_nex, int repl_ex_seed,
               gmx_membed_t membed,
               real cpt_period,real max_hours,
               const char *deviceOptions,
@@ -235,10 +235,10 @@ double do_tpi(FILE *fplog,t_commrec *cr,
     sscanf(dump_pdb,"%lf",&dump_ener);
 
   atoms2md(top_global,inputrec,0,NULL,0,top_global->natoms,mdatoms);
-  update_mdatoms(mdatoms,inputrec->init_lambda);
+  update_mdatoms(mdatoms,inputrec->fepvals->init_lambda);
 
   snew(enerd,1);
-  init_enerdata(groups->grps[egcENER].nr,inputrec->n_flambda,enerd);
+  init_enerdata(groups->grps[egcENER].nr,inputrec->fepvals->n_lambda,enerd);
   snew(f,top_global->natoms);
 
   /* Print to log file  */
@@ -568,7 +568,8 @@ double do_tpi(FILE *fplog,t_commrec *cr,
                          step,nrnb,wcycle,top,top_global,&top_global->groups,
                          rerun_fr.box,state->x,&state->hist,
                          f,force_vir,mdatoms,enerd,fcd,
-                         lambda,NULL,fr,NULL,mu_tot,t,NULL,NULL,FALSE,
+                         state->lambda,
+                         NULL,fr,NULL,mu_tot,t,NULL,NULL,FALSE,
                          GMX_FORCE_NONBONDED |
                          (bNS ? GMX_FORCE_NS | GMX_FORCE_DOLR : 0) |
                          (bStateChanged ? GMX_FORCE_STATECHANGED : 0)); 
@@ -577,13 +578,14 @@ double do_tpi(FILE *fplog,t_commrec *cr,
                 bNS = FALSE;
                 
                 /* Calculate long range corrections to pressure and energy */
-                calc_dispcorr(fplog,inputrec,fr,step,top_global->natoms,rerun_fr.box,
+                calc_dispcorr(fplog,inputrec,fr,step,top_global->natoms,
+                              rerun_fr.box,
                               lambda,pres,vir,&prescorr,&enercorr,&dvdlcorr);
                 /* figure out how to rearrange the next 4 lines MRS 8/4/2009 */
                 enerd->term[F_DISPCORR] = enercorr;
                 enerd->term[F_EPOT] += enercorr;
                 enerd->term[F_PRES] += prescorr;
-                enerd->term[F_DVDL] += dvdlcorr;
+                enerd->term[F_DVDL_VDW] += dvdlcorr;
 
                 epot = enerd->term[F_EPOT];
                 bEnergyOutOfBounds = FALSE;