Move implementation to cpp file

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

diff --git a/src/gromacs/mdrun/md.cpp b/src/gromacs/mdrun/md.cpp
index f5c0fd393e527b48ecbb59402f34748c0afcf9a7..507e2d0d91d3e9d5f840b3ae37b0df9a869636c6 100644 (file)
--- a/src/gromacs/mdrun/md.cpp
+++ b/src/gromacs/mdrun/md.cpp
@@ -296,7 +296,8 @@ void gmx::LegacySimulator::do_md()
             init_mdoutf(fplog, nfile, fnm, mdrunOptions, cr, outputProvider, mdModulesNotifier, ir,
                         top_global, oenv, wcycle, startingBehavior, simulationsShareState, ms);
     gmx::EnergyOutput energyOutput(mdoutf_get_fp_ene(outf), top_global, ir, pull_work,
-                                   mdoutf_get_fp_dhdl(outf), false, startingBehavior, mdModulesNotifier);
+                                   mdoutf_get_fp_dhdl(outf), false, startingBehavior,
+                                   simulationsShareState, mdModulesNotifier);
 
     gstat = global_stat_init(ir);
 
@@ -1700,6 +1701,8 @@ void gmx::LegacySimulator::do_md()
     {
         if (ir->nstcalcenergy > 0)
         {
+            energyOutput.printEnergyConservation(fplog, ir->simulation_part, EI_MD(ir->eI));
+
             gmx::EnergyOutput::printAnnealingTemperatures(fplog, groups, &(ir->opts));
             energyOutput.printAverages(fplog, groups);
         }