Make do_constrain_first() independent of t_state

[alexxy/gromacs.git] / src / gromacs / mdrun / md.cpp

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index 18dc39041dc83743567e2a93e8a0d559e4fe2b82..9e33cc02ddf7b68e8005185f3e94344f863a7738 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -454,7 +454,11 @@ void gmx::LegacySimulator::do_md()
         if (constr)
         {
             /* Constrain the initial coordinates and velocities */
-            do_constrain_first(fplog, constr, ir, mdatoms, state);
+            do_constrain_first(fplog, constr, ir, mdatoms,
+                               state->natoms,
+                               state->x.arrayRefWithPadding(),
+                               state->v.arrayRefWithPadding(),
+                               state->box, state->lambda[efptBONDED]);
         }
         if (vsite)
         {