Merge branch 'release-2018'

[alexxy/gromacs.git] / src / gromacs / mdlib / update.cpp

diff --git a/src/gromacs/mdlib/update.cpp b/src/gromacs/mdlib/update.cpp
index deff9cccd30f2696a485db2031503716f98cc53b..60896c1045bf14c35777ed6ccd978290bc47ae47 100644 (file)
--- a/src/gromacs/mdlib/update.cpp
+++ b/src/gromacs/mdlib/update.cpp
@@ -1564,6 +1564,7 @@ void update_constraints(FILE                          *fplog,
                         t_idef                        *idef,
                         tensor                         vir_part,
                         t_commrec                     *cr,
+                        const gmx_multisim_t          *ms,
                         t_nrnb                        *nrnb,
                         gmx_wallcycle_t                wcycle,
                         gmx_update_t                  *upd,
@@ -1622,7 +1623,7 @@ void update_constraints(FILE                          *fplog,
         if (EI_VV(inputrec->eI) && bFirstHalf)
         {
             constrain(nullptr, bLog, bEner, constr, idef,
-                      inputrec, cr, step, 1, 1.0, md,
+                      inputrec, cr, ms, step, 1, 1.0, md,
                       as_rvec_array(state->x.data()), as_rvec_array(state->v.data()), as_rvec_array(state->v.data()),
                       bMolPBC, state->box,
                       state->lambda[efptBONDED], dvdlambda,
@@ -1631,7 +1632,7 @@ void update_constraints(FILE                          *fplog,
         else
         {
             constrain(nullptr, bLog, bEner, constr, idef,
-                      inputrec, cr, step, 1, 1.0, md,
+                      inputrec, cr, ms, step, 1, 1.0, md,
                       as_rvec_array(state->x.data()), as_rvec_array(upd->xp.data()), nullptr,
                       bMolPBC, state->box,
                       state->lambda[efptBONDED], dvdlambda,
@@ -1692,7 +1693,7 @@ void update_constraints(FILE                          *fplog,
             wallcycle_start(wcycle, ewcCONSTR);
 
             constrain(nullptr, bLog, bEner, constr, idef,
-                      inputrec, cr, step, 1, 0.5, md,
+                      inputrec, cr, ms, step, 1, 0.5, md,
                       as_rvec_array(state->x.data()), as_rvec_array(upd->xp.data()), nullptr,
                       bMolPBC, state->box,
                       state->lambda[efptBONDED], dvdlambda,