Unite code for handling listed pairs

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

diff --git a/src/gromacs/gmxlib/nonbonded/nb_free_energy.h b/src/gromacs/gmxlib/nonbonded/nb_free_energy.h
index 14ba7a3978ada5d1d9ba425e8e08dc79785f6b0c..c9366f377b53dd1fe8c1a260aa207695d9c94e91 100644 (file)
--- a/src/gromacs/gmxlib/nonbonded/nb_free_energy.h
+++ b/src/gromacs/gmxlib/nonbonded/nb_free_energy.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -38,26 +38,16 @@
 #ifndef _nb_free_energy_h_
 #define _nb_free_energy_h_
 
-#include "nb_kernel.h"
-#include "typedefs.h"
+#include "gromacs/gmxlib/nonbonded/nb_kernel.h"
+#include "gromacs/legacyheaders/typedefs.h"
 
 void
-gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
-                          rvec * gmx_restrict              xx,
-                          rvec * gmx_restrict              ff,
-                          t_forcerec * gmx_restrict        fr,
-                          const t_mdatoms * gmx_restrict   mdatoms,
-                          nb_kernel_data_t * gmx_restrict  kernel_data,
-                          t_nrnb * gmx_restrict            nrnb);
-
-real
-    nb_free_energy_evaluate_single(real r2, real sc_r_power, real alpha_coul,
-                                   real alpha_vdw, real tabscale, real *vftab,
-                                   real qqA, real c6A, real c12A, real qqB,
-                                   real c6B, real c12B, real LFC[2], real LFV[2], real DLF[2],
-                                   real lfac_coul[2], real lfac_vdw[2], real dlfac_coul[2],
-                                   real dlfac_vdw[2], real sigma6_def, real sigma6_min,
-                                   real sigma2_def, real sigma2_min,
-                                   real *velectot, real *vvdwtot, real *dvdl);
+    gmx_nb_free_energy_kernel(const t_nblist * gmx_restrict    nlist,
+                              rvec * gmx_restrict              xx,
+                              rvec * gmx_restrict              ff,
+                              t_forcerec * gmx_restrict        fr,
+                              const t_mdatoms * gmx_restrict   mdatoms,
+                              nb_kernel_data_t * gmx_restrict  kernel_data,
+                              t_nrnb * gmx_restrict            nrnb);
 
 #endif