added Verlet scheme and NxN non-bonded functionality

[alexxy/gromacs.git] / src / kernel / membed.c

diff --git a/src/kernel/membed.c b/src/kernel/membed.c
index 050dce7397a910689da9319a6426dbda44f692fd..7037c7aa8e0a7f634bef34917b70d225783b0b5f 100644 (file)
--- a/src/kernel/membed.c
+++ b/src/kernel/membed.c
@@ -108,14 +108,18 @@ static int get_mol_id(int at, gmx_mtop_t  *mtop, int *type, int *block)
     int mol_id=0;
     int i;
     int atnr_mol;
+    gmx_mtop_atomlookup_t alook;
 
-    gmx_mtop_atomnr_to_molblock_ind(mtop,at,block,&mol_id,&atnr_mol);
+    alook = gmx_mtop_atomlookup_settle_init(mtop);
+    gmx_mtop_atomnr_to_molblock_ind(alook,at,block,&mol_id,&atnr_mol);
     for(i=0;i<*block;i++)
     {
         mol_id += mtop->molblock[i].nmol;
     }
     *type = mtop->molblock[*block].type;
 
+    gmx_mtop_atomlookup_destroy(alook);
+
     return mol_id;
 }