Merge release-5-0 into master

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

diff --git a/src/gromacs/gmxpreprocess/calc_verletbuf.c b/src/gromacs/gmxpreprocess/calc_verletbuf.c
index dd3a36d8ebb5f7fa871e73c3703701079cd582ef..29cd01d86a3cb40c139746c3f6899c079d4023dc 100644 (file)
--- a/src/gromacs/gmxpreprocess/calc_verletbuf.c
+++ b/src/gromacs/gmxpreprocess/calc_verletbuf.c
@@ -32,24 +32,27 @@
  * 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 "config.h"
 
 #include <assert.h>
+#include <math.h>
+#include <stdlib.h>
 
 #include <sys/types.h>
-#include <math.h>
-#include "typedefs.h"
-#include "physics.h"
-#include "gromacs/utility/smalloc.h"
-#include "gmx_fatal.h"
-#include "macros.h"
-#include "vec.h"
-#include "coulomb.h"
+
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/legacyheaders/coulomb.h"
 #include "calc_verletbuf.h"
 #include "../mdlib/nbnxn_consts.h"
 
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
+
 #ifdef GMX_NBNXN_SIMD
 /* The include below sets the SIMD instruction type (precision+width)
  * for all nbnxn SIMD search and non-bonded kernel code.
@@ -207,7 +210,7 @@ static void get_vsite_masses(const gmx_moltype_t  *moltype,
             for (i = 0; i < il->nr; i += 1+NRAL(ft))
             {
                 const t_iparams *ip;
-                real             cam[5], inv_mass, m_aj;
+                real             cam[5] = {0}, inv_mass, m_aj;
                 int              a1, j, aj, coeff;
 
                 ip = &ffparams->iparams[il->iatoms[i]];
@@ -413,6 +416,7 @@ static void get_verlet_buffer_atomtypes(const gmx_mtop_t      *mtop,
             add_at(&att, &natt, &prop[a], nmol);
         }
 
+        /* cppcheck-suppress uninitvar Fixed in cppcheck 1.65 */
         sfree(vsite_m);
         sfree(prop);
     }