Remove unnecessary config.h includes

[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 0dd3d502c7d06ab88c3da2acb9906ed161cdccd1..8d1313a4083a8fc3d976f91dfab58e06cfdee47c 100644 (file)
--- a/src/gromacs/gmxpreprocess/calc_verletbuf.c
+++ b/src/gromacs/gmxpreprocess/calc_verletbuf.c
@@ -32,9 +32,7 @@
  * 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 <assert.h>
 #include <math.h>
@@ -42,11 +40,11 @@
 
 #include <sys/types.h>
 
-#include "typedefs.h"
-#include "physics.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/macros.h"
 #include "gromacs/math/vec.h"
-#include "coulomb.h"
+#include "gromacs/legacyheaders/coulomb.h"
 #include "calc_verletbuf.h"
 #include "../mdlib/nbnxn_consts.h"
 
@@ -210,7 +208,7 @@ 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]];
@@ -268,6 +266,8 @@ static void get_vsite_masses(const gmx_moltype_t  *moltype,
                             inv_mass += coeff*coeff/m_aj;
                         }
                         vsite_m[a1] = 1/inv_mass;
+                        /* Correct for loop increment of i */
+                        i += j - 1 - NRAL(ft);
                         break;
                     default:
                         /* Use the mass of the lightest constructing atom.