Unite code for handling listed pairs

[alexxy/gromacs.git] / src / gromacs / legacyheaders / nonbonded.h

diff --git a/src/gromacs/legacyheaders/nonbonded.h b/src/gromacs/legacyheaders/nonbonded.h
index d92cfd006451d430afe3ccf9b009239ab2ceb573..3b7b75e949834f1445e052354918ab1b0d1389e0 100644 (file)
--- a/src/gromacs/legacyheaders/nonbonded.h
+++ b/src/gromacs/legacyheaders/nonbonded.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, 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.
@@ -38,11 +38,7 @@
 #ifndef _nonbonded_h
 #define _nonbonded_h
 
-#include "typedefs.h"
-#include "pbc.h"
-#include "network.h"
-#include "tgroup.h"
-#include "genborn.h"
+#include "gromacs/legacyheaders/typedefs.h"
 
 #ifdef __cplusplus
 extern "C" {
@@ -51,8 +47,6 @@ extern "C" {
 } /* fixes auto-indentation problems */
 #endif
 
-
-
 void
 gmx_nonbonded_setup(t_forcerec *   fr,
                     gmx_bool       bGenericKernelOnly);
@@ -63,15 +57,17 @@ gmx_nonbonded_setup(t_forcerec *   fr,
 
 void
 gmx_nonbonded_set_kernel_pointers(FILE *       fplog,
-                                  t_nblist *   nl);
+                                  t_nblist *   nl,
+                                  gmx_bool     bElecAndVdwSwitchDiffers);
 
 
 
 #define GMX_NONBONDED_DO_LR             (1<<0)
 #define GMX_NONBONDED_DO_FORCE          (1<<1)
-#define GMX_NONBONDED_DO_FOREIGNLAMBDA  (1<<2)
-#define GMX_NONBONDED_DO_POTENTIAL      (1<<3)
-#define GMX_NONBONDED_DO_SR             (1<<4)
+#define GMX_NONBONDED_DO_SHIFTFORCE     (1<<2)
+#define GMX_NONBONDED_DO_FOREIGNLAMBDA  (1<<3)
+#define GMX_NONBONDED_DO_POTENTIAL      (1<<4)
+#define GMX_NONBONDED_DO_SR             (1<<5)
 
 void
 do_nonbonded(t_forcerec *fr,
@@ -80,15 +76,6 @@ do_nonbonded(t_forcerec *fr,
              t_nrnb *nrnb, real *lambda, real dvdlambda[],
              int nls, int eNL, int flags);
 
-/* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
- * global_atom_index is only passed for printing error messages.
- */
-real
-do_nonbonded_listed(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[],
-                    const rvec x[], rvec f[], rvec fshift[], const t_pbc *pbc, const t_graph *g,
-                    real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr,
-                    gmx_grppairener_t *grppener, int *global_atom_index);
-
 #ifdef __cplusplus
 }
 #endif