Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / gmxlib / disre.c

diff --git a/src/gromacs/gmxlib/disre.c b/src/gromacs/gmxlib/disre.c
index e2f9a6f716a85abe86abe3a776c05ca6ce27b5dd..8e2fefd24f61135c711984d5bee998eadba38eb0 100644 (file)
--- a/src/gromacs/gmxlib/disre.c
+++ b/src/gromacs/gmxlib/disre.c
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -35,27 +35,31 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 /* This file is completely threadsafe - keep it that way! */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/disre.h"
+
+#include "config.h"
 
 #include <math.h>
-#include "typedefs.h"
-#include "sysstuff.h"
-#include "smalloc.h"
-#include "macros.h"
-#include "vec.h"
-#include "gromacs/fileio/futil.h"
-#include "xvgr.h"
-#include "gmx_fatal.h"
-#include "bondf.h"
-#include "copyrite.h"
-#include "disre.h"
-#include "main.h"
-#include "mtop_util.h"
+#include <stdlib.h>
+
+#include "gromacs/legacyheaders/copyrite.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/main.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/types/commrec.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/pbcutil/mshift.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/mtop_util.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/futil.h"
+#include "gromacs/utility/smalloc.h"
 
 void init_disres(FILE *fplog, const gmx_mtop_t *mtop,
-                 t_inputrec *ir, const t_commrec *cr, gmx_bool bPartDecomp,
+                 t_inputrec *ir, const t_commrec *cr,
                  t_fcdata *fcd, t_state *state, gmx_bool bIsREMD)
 {
     int                  fa, nmol, i, npair, np;
@@ -129,10 +133,10 @@ void init_disres(FILE *fplog, const gmx_mtop_t *mtop,
         }
     }
 
-    if (cr && PAR(cr) && !bPartDecomp)
+    if (cr && PAR(cr))
     {
         /* Temporary check, will be removed when disre is implemented with DD */
-        const char *notestr = "NOTE: atoms involved in distance restraints should be within the longest cut-off distance, if this is not the case mdrun generates a fatal error, in that case use particle decomposition (mdrun option -pd)";
+        const char *notestr = "NOTE: atoms involved in distance restraints should be within the same domain. If this is not the case mdrun generates a fatal error. If you encounter this, use a single MPI rank (Verlet+OpenMP+GPUs work fine).";
 
         if (MASTER(cr))
         {
@@ -146,7 +150,7 @@ void init_disres(FILE *fplog, const gmx_mtop_t *mtop,
         if (dd->dr_tau != 0 || ir->eDisre == edrEnsemble || cr->ms != NULL ||
             dd->nres != dd->npair)
         {
-            gmx_fatal(FARGS, "Time or ensemble averaged or multiple pair distance restraints do not work (yet) with domain decomposition, use particle decomposition (mdrun option -pd)");
+            gmx_fatal(FARGS, "Time or ensemble averaged or multiple pair distance restraints do not work (yet) with domain decomposition, use a single MPI rank%s", cr->ms ? " per simulation" : "");
         }
         if (ir->nstdisreout != 0)
         {