Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readpull.c

diff --git a/src/gromacs/gmxpreprocess/readpull.c b/src/gromacs/gmxpreprocess/readpull.c
index 0e9706a7aea58d90b1f12e3b280bfe377b2b3ee2..9e2d0ab8156c4ffadfaf3d44ab01a746261eb7e9 100644 (file)
--- a/src/gromacs/gmxpreprocess/readpull.c
+++ b/src/gromacs/gmxpreprocess/readpull.c
@@ -145,7 +145,7 @@ char **read_pullparams(int *ninp_p, t_inpfile **inp_p,
     RTYPE("pull-r1",          pull->cyl_r1, 1.0);
     CTYPE("Switch from r1 to r0 in case of dynamic reaction force");
     RTYPE("pull-r0",          pull->cyl_r0, 1.5);
-    RTYPE("pull_constr_tol",  pull->constr_tol, 1E-6);
+    RTYPE("pull-constr-tol",  pull->constr_tol, 1E-6);
     EETYPE("pull-start",      *bStart, yesno_names);
     EETYPE("pull-print-reference", pull->bPrintRef, yesno_names);
     ITYPE("pull-nstxout",     pull->nstxout, 10);
@@ -248,6 +248,11 @@ void make_pull_groups(t_pull *pull,
     {
         pgrp = &pull->group[g];
 
+        if (strcmp(pgnames[g], "") == 0)
+        {
+            gmx_fatal(FARGS, "Group pull_group%d required by grompp was undefined.", g);
+        }
+
         ig        = search_string(pgnames[g], grps->nr, gnames);
         pgrp->nat = grps->index[ig+1] - grps->index[ig];