fixed segfault in graph code with coordinate subsets

The graph code checked for atom indices above the subset size,
but not for settle. The check for settle has been added.
Fixes #809

Change-Id: I67ddbd3dab5a34f57a29f54f4b07918a6d74c38c

diff --git a/src/gmxlib/mshift.c b/src/gmxlib/mshift.c
index 5bb304f1945e2ac2a0924de6b79dfc2c1a37f465..091a4a5ab6d5a329e98a6b3b2a524b1dbdfe79dd 100644 (file)
--- a/src/gmxlib/mshift.c
+++ b/src/gmxlib/mshift.c
@@ -98,7 +98,7 @@ static void mk_igraph(t_graph *g,int ftype,t_ilist *il,
     np = interaction_function[ftype].nratoms;
     
     if (ia[1] >= at_start && ia[1] < at_end) {
-      if (ia[np] >= at_end)
+      if (ia[np] >= at_end || (ftype == F_SETTLE && ia[1]+2 >= at_end))
        gmx_fatal(FARGS,
                  "Molecule in topology has atom numbers below and "
                  "above natoms (%d).\n"