Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / gmxlib / nonbonded / nb_free_energy.c

diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.c b/src/gromacs/gmxlib/nonbonded/nb_free_energy.c
index 85d96a1233ae37527c6a5f900d9e08a68a19f0c0..fc6ca9bc67dad6cccce09f9ac0bbd7da00f6cb7c 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.c
@@ -34,21 +34,21 @@
  * 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 <math.h>
 
-#include "vec.h"
-#include "typedefs.h"
-#include "nonbonded.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/nonbonded.h"
 #include "nb_kernel.h"
-#include "nrnb.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/macros.h"
 #include "nb_free_energy.h"
 
-#include "gmx_fatal.h"
+#include "gromacs/utility/fatalerror.h"
 
 void
 gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
@@ -178,7 +178,6 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
     bDoPotential        = kernel_data->flags & GMX_NONBONDED_DO_POTENTIAL;
 
     rcoulomb            = fr->rcoulomb;
-    sh_ewald            = fr->ic->sh_ewald;
     rvdw                = fr->rvdw;
     sh_invrc6           = fr->ic->sh_invrc6;
     sh_lj_ewald         = fr->ic->sh_lj_ewald;