Merge release-5-0 into master

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

diff --git a/src/gromacs/mdlib/nbnxn_search.c b/src/gromacs/mdlib/nbnxn_search.c
index 1bc3f05847cd94782e1a67ceae0cc70ef57e3462..0ee8b4d4d09303d14c4b06c927caf3ddc9227749 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_search.c
+++ b/src/gromacs/mdlib/nbnxn_search.c
@@ -33,21 +33,16 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "config.h"
 
 #include <math.h>
 #include <string.h>
 #include <assert.h>
 
-#include "sysstuff.h"
-#include "gromacs/utility/smalloc.h"
 #include "types/commrec.h"
 #include "macros.h"
 #include "gromacs/math/utilities.h"
-#include "vec.h"
-#include "pbc.h"
+#include "gromacs/math/vec.h"
 #include "nbnxn_consts.h"
 /* nbnxn_internal.h included gromacs/simd/macros.h */
 #include "nbnxn_internal.h"
@@ -60,7 +55,9 @@
 #include "nrnb.h"
 #include "ns.h"
 
-#include "gromacs/fileio/gmxfio.h"
+#include "gromacs/pbcutil/ishift.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/utility/smalloc.h"
 
 #ifdef NBNXN_SEARCH_BB_SIMD4
 /* Always use 4-wide SIMD for bounding box calculations */
@@ -1374,14 +1371,13 @@ static void sort_columns_supersub(const nbnxn_search_t nbs,
                                   int cxy_start, int cxy_end,
                                   int *sort_work)
 {
-    int  cxy;
-    int  cx, cy, cz = -1, c = -1, ncz;
-    int  na, ash, na_c, ind, a;
-    int  subdiv_z, sub_z, na_z, ash_z;
-    int  subdiv_y, sub_y, na_y, ash_y;
-    int  subdiv_x, sub_x, na_x, ash_x;
+    int        cxy;
+    int        cx, cy, cz = -1, c = -1, ncz;
+    int        na, ash, na_c, ind, a;
+    int        subdiv_z, sub_z, na_z, ash_z;
+    int        subdiv_y, sub_y, na_y, ash_y;
+    int        subdiv_x, sub_x, na_x, ash_x;
 
-    /* cppcheck-suppress unassignedVariable */
     nbnxn_bb_t bb_work_array[2], *bb_work_aligned;
 
     bb_work_aligned = (nbnxn_bb_t *)(((size_t)(bb_work_array+1)) & (~((size_t)15)));