Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / mdlib / qmmm.c

diff --git a/src/gromacs/mdlib/qmmm.c b/src/gromacs/mdlib/qmmm.c
index d19a7154032b2d87bbc37dbfe96fd0e212bbf9e7..bb83405a5548e083d481bcf88616aed3c422a2b5 100644 (file)
--- a/src/gromacs/mdlib/qmmm.c
+++ b/src/gromacs/mdlib/qmmm.c
@@ -34,35 +34,34 @@
  * To help us fund GROMACS development, we humbly ask that you cite
  * the research papers on the package. Check out http://www.gromacs.org.
  */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/qmmm.h"
+
+#include "config.h"
 
 #include <math.h>
-#include "typedefs.h"
-#include "types/commrec.h"
-#include "macros.h"
-#include "gromacs/utility/smalloc.h"
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+
+#include "gromacs/fileio/confio.h"
+#include "gromacs/legacyheaders/force.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/ns.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
 #include "gromacs/math/units.h"
-#include "macros.h"
 #include "gromacs/math/vec.h"
-#include "force.h"
-#include "gromacs/fileio/confio.h"
-#include "names.h"
-#include "network.h"
+#include "gromacs/pbcutil/ishift.h"
 #include "gromacs/pbcutil/pbc.h"
-#include "ns.h"
-#include "nrnb.h"
-#include "bondf.h"
-#include "txtdump.h"
-#include "qmmm.h"
-#include <stdio.h>
-#include <string.h>
+#include "gromacs/topology/mtop_util.h"
 #include "gromacs/utility/fatalerror.h"
-#include "typedefs.h"
-#include <stdlib.h>
-#include "mtop_util.h"
-
+#include "gromacs/utility/smalloc.h"
 
 /* declarations of the interfaces to the QM packages. The _SH indicate
  * the QM interfaces can be used for Surface Hopping simulations
@@ -491,7 +490,7 @@ void init_QMMMrec(t_commrec  *cr,
     /* issue a fatal if the user wants to run with more than one node */
     if (PAR(cr))
     {
-        gmx_fatal(FARGS, "QM/MM does not work in parallel, use a single node instead\n");
+        gmx_fatal(FARGS, "QM/MM does not work in parallel, use a single rank instead\n");
     }
 
     /* Make a local copy of the QMMMrec */