Finish removing t_mdatoms from update module

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

diff --git a/src/gromacs/mdlib/update_vv.cpp b/src/gromacs/mdlib/update_vv.cpp
index acc112e0d2cf524490ae32e6f2074ed2a7d19f36..fe874ca89bffda7eff86e2c8be109b4089fcd81b 100644 (file)
--- a/src/gromacs/mdlib/update_vv.cpp
+++ b/src/gromacs/mdlib/update_vv.cpp
@@ -412,7 +412,8 @@ void integrateVVSecondStep(int64_t                                  step,
                                constr,
                                do_log,
                                do_ene);
-    upd->finish_update(*ir, mdatoms, state, wcycle, constr != nullptr);
+    upd->finish_update(
+            *ir, mdatoms->havePartiallyFrozenAtoms, mdatoms->homenr, state, wcycle, constr != nullptr);
 
     if (ir->eI == IntegrationAlgorithm::VVAK)
     {
@@ -467,7 +468,7 @@ void integrateVVSecondStep(int64_t                                  step,
          * to numerical errors, or are they important
          * physically? I'm thinking they are just errors, but not completely sure.
          * For now, will call without actually constraining, constr=NULL*/
-        upd->finish_update(*ir, mdatoms, state, wcycle, false);
+        upd->finish_update(*ir, mdatoms->havePartiallyFrozenAtoms, mdatoms->homenr, state, wcycle, false);
     }
     /* this factor or 2 correction is necessary
         because half of the constraint force is removed