Merge release-5-0 into master

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

diff --git a/src/gromacs/gmxpreprocess/topio.c b/src/gromacs/gmxpreprocess/topio.c
index 00addd94532138dce23061c1826a464a478e8eca..b8e88b149c6f0b9078adf40ead0341424472e503 100644 (file)
--- a/src/gromacs/gmxpreprocess/topio.c
+++ b/src/gromacs/gmxpreprocess/topio.c
@@ -38,27 +38,30 @@
 #include <config.h>
 #endif
 
+#include <assert.h>
+#include <ctype.h>
+#include <errno.h>
 #include <math.h>
-#include <sys/types.h>
 #include <stdio.h>
+#include <stdlib.h>
 #include <string.h>
-#include <errno.h>
-#include <ctype.h>
-#include <assert.h>
 
-#include "gromacs/fileio/futil.h"
-#include "sysstuff.h"
+#include <sys/types.h>
+
+#include "gromacs/utility/futil.h"
 #include "typedefs.h"
 #include "gromacs/utility/smalloc.h"
 #include "macros.h"
 #include "gromacs/fileio/gmxfio.h"
 #include "txtdump.h"
-#include "physics.h"
+#include "gromacs/math/units.h"
 #include "macros.h"
 #include "names.h"
 #include "gromacs/utility/cstringutil.h"
-#include "symtab.h"
-#include "gmx_fatal.h"
+#include "gromacs/topology/block.h"
+#include "gromacs/topology/symtab.h"
+#include "gromacs/topology/topology.h"
+#include "gromacs/utility/fatalerror.h"
 #include "warninp.h"
 #include "vsite_parm.h"
 
@@ -1360,7 +1363,6 @@ static void generate_qmexcl_moltype(gmx_moltype_t *molt, unsigned char *grpnr,
         j       = 0;
         while (j < molt->ilist[i].nr)
         {
-            bexcl = FALSE;
             a1    = molt->ilist[i].iatoms[j+1];
             a2    = molt->ilist[i].iatoms[j+2];
             bexcl = ((bQMMM[a1] && bQMMM[a2]) ||