Make inputrec const at simulator level (leaves some TODOs)

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

diff --git a/src/gromacs/mdrun/minimize.cpp b/src/gromacs/mdrun/minimize.cpp
index c71f86ba1ad0a3064e5325ca66bd731c324ca2a6..988723c0c7c53230b84f6996f71e3f9157890262 100644 (file)
--- a/src/gromacs/mdrun/minimize.cpp
+++ b/src/gromacs/mdrun/minimize.cpp
@@ -2979,7 +2979,11 @@ void LegacySimulator::do_steep()
     finish_em(cr, outf, walltime_accounting, wcycle);
 
     /* To print the actual number of steps we needed somewhere */
-    inputrec->nsteps = count;
+    {
+        // TODO: Avoid changing inputrec (#3854)
+        auto* nonConstInputrec   = const_cast<t_inputrec*>(inputrec);
+        nonConstInputrec->nsteps = count;
+    }
 
     walltime_accounting_set_nsteps_done(walltime_accounting, count);
 }
@@ -3118,7 +3122,11 @@ void LegacySimulator::do_nm()
     print_em_start(fplog, cr, walltime_accounting, wcycle, NM);
 
     /* fudge nr of steps to nr of atoms */
-    inputrec->nsteps = atom_index.size() * 2;
+    {
+        // TODO: Avoid changing inputrec (#3854)
+        auto* nonConstInputrec   = const_cast<t_inputrec*>(inputrec);
+        nonConstInputrec->nsteps = atom_index.size() * 2;
+    }
 
     if (bIsMaster)
     {