Merge release-5-0 into master

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

diff --git a/src/gromacs/mdlib/constr.c b/src/gromacs/mdlib/constr.c
index fa8275083dd126e2334755dcbc796210799e48de..d3df9392e44b29be77958f98efe7a6ba0afcd2e3 100644 (file)
--- a/src/gromacs/mdlib/constr.c
+++ b/src/gromacs/mdlib/constr.c
@@ -39,31 +39,32 @@
 #endif
 
 #include <assert.h>
+#include <stdlib.h>
 
 #include "gromacs/fileio/confio.h"
 #include "types/commrec.h"
 #include "constr.h"
 #include "copyrite.h"
-#include "invblock.h"
-#include "main.h"
 #include "mdrun.h"
 #include "nrnb.h"
-#include "gromacs/utility/smalloc.h"
-#include "vec.h"
-#include "physics.h"
+#include "gromacs/math/vec.h"
 #include "names.h"
 #include "txtdump.h"
 #include "domdec.h"
 #include "gromacs/fileio/pdbio.h"
 #include "splitter.h"
-#include "mtop_util.h"
+#include "gromacs/topology/mtop_util.h"
 #include "gromacs/fileio/gmxfio.h"
 #include "macros.h"
 #include "gmx_omp_nthreads.h"
 #include "gromacs/essentialdynamics/edsam.h"
 #include "gromacs/pulling/pull.h"
 
-#include "gmx_fatal.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/topology/block.h"
+#include "gromacs/topology/invblock.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
 
 typedef struct gmx_constr {
     int                ncon_tot;       /* The total number of constraints    */
@@ -809,7 +810,7 @@ static void make_shake_sblock_serial(struct gmx_constr *constr,
                 j, constr->nblocks, ncons);
         for (i = 0; (i < ncons); i++)
         {
-            fprintf(stderr, "i: %5d  sb[i].blocknr: %5u\n", i, sb[i].blocknr);
+            fprintf(stderr, "i: %5d  sb[i].blocknr: %5d\n", i, sb[i].blocknr);
         }
         for (j = 0; (j <= constr->nblocks); j++)
         {