Remove unnecessary config.h includes

[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 2bf8f90e3f8bd8bc60baf5462c60e5cf98e73781..35175bc2173467d481facccb09de6ad684eb74b2 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.c
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.c
@@ -34,21 +34,19 @@
  * 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 <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,
@@ -65,8 +63,9 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
 #define  NSTATES  2
     int           i, j, n, ii, is3, ii3, k, nj0, nj1, jnr, j3, ggid;
     real          shX, shY, shZ;
-    real          Fscal, FscalC[NSTATES], FscalV[NSTATES], tx, ty, tz;
-    real          Vcoul[NSTATES], Vvdw[NSTATES];
+    real          tx, ty, tz, Fscal;
+    double        FscalC[NSTATES], FscalV[NSTATES];  /* Needs double for sc_power==48 */
+    double        Vcoul[NSTATES], Vvdw[NSTATES];     /* Needs double for sc_power==48 */
     real          rinv6, r, rt, rtC, rtV;
     real          iqA, iqB;
     real          qq[NSTATES], vctot, krsq;
@@ -79,7 +78,7 @@ gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
     double        dvdl_coul, dvdl_vdw;
     real          lfac_coul[NSTATES], dlfac_coul[NSTATES], lfac_vdw[NSTATES], dlfac_vdw[NSTATES];
     real          sigma6[NSTATES], alpha_vdw_eff, alpha_coul_eff, sigma2_def, sigma2_min;
-    real          rp, rpm2, rC, rV, rinvC, rpinvC, rinvV, rpinvV;
+    double        rp, rpm2, rC, rV, rinvC, rpinvC, rinvV, rpinvV; /* Needs double for sc_power==48 */
     real          sigma2[NSTATES], sigma_pow[NSTATES], sigma_powm2[NSTATES], rs, rs2;
     int           do_tab, tab_elemsize;
     int           n0, n1C, n1V, nnn;
@@ -177,7 +176,6 @@ 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;