Rmove dependency on Constraints object from compute_globals(...)

[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 bd40e9b4266e8a185b3d1ad430969185046b1edf..febfcc29a603730b9707763a54c79ad8e12db671 100644 (file)
--- a/src/gromacs/mdlib/update_vv.cpp
+++ b/src/gromacs/mdlib/update_vv.cpp
@@ -182,7 +182,7 @@ void integrateVVFirstStep(int64_t                   step,
                             shake_vir,
                             total_vir,
                             pres,
-                            constr,
+                            (bCalcEner && constr != nullptr) ? constr->rmsdData() : gmx::ArrayRef<real>{},
                             nullSignaller,
                             state->box,
                             &totalNumberOfBondedInteractions,
@@ -263,7 +263,7 @@ void integrateVVFirstStep(int64_t                   step,
                                 nullptr,
                                 nullptr,
                                 nullptr,
-                                constr,
+                                gmx::ArrayRef<real>{},
                                 nullSignaller,
                                 state->box,
                                 nullptr,
@@ -386,7 +386,7 @@ void integrateVVSecondStep(int64_t                                  step,
                         shake_vir,
                         total_vir,
                         pres,
-                        constr,
+                        gmx::ArrayRef<real>{},
                         nullSignaller,
                         lastbox,
                         nullptr,