Sort all includes in src/gromacs

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

diff --git a/src/gromacs/legacyheaders/tables.h b/src/gromacs/legacyheaders/tables.h
index bda733b34e65ec1c879d606bbba867ff3f85e601..a33250f4463462ace5b594368b21e509a18644cb 100644 (file)
--- a/src/gromacs/legacyheaders/tables.h
+++ b/src/gromacs/legacyheaders/tables.h
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2012, by the GROMACS development team, led by
+ * Copyright (c) 2012,2014, 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.
@@ -35,7 +35,8 @@
 
 #ifndef _tables_h
 #define _tables_h
-
+#include "gromacs/legacyheaders/types/interaction_const.h"
+#include "gromacs/legacyheaders/types/simple.h"
 
 #ifdef __cplusplus
 extern "C" {
@@ -44,12 +45,18 @@ extern "C" {
 }
 #endif
 
-void table_spline3_fill_ewald_lr(real *table_F,
-                                 real *table_V,
-                                 real *table_FDV0,
-                                 int   ntab,
-                                 real  dx,
-                                 real  beta);
+typedef double (*real_space_grid_contribution_computer)(double, double);
+/* Function pointer used to tell table_spline3_fill_ewald_lr whether it
+ * should calculate the grid contribution for electrostatics or LJ.
+ */
+
+void table_spline3_fill_ewald_lr(real                                 *table_F,
+                                 real                                 *table_V,
+                                 real                                 *table_FDV0,
+                                 int                                   ntab,
+                                 double                                dx,
+                                 real                                  beta,
+                                 real_space_grid_contribution_computer v_lr);
 /* Fill tables of ntab points with spacing dr with the ewald long-range
  * (mesh) force.
  * There are three separate tables with format FDV0, F, and V.
@@ -58,9 +65,14 @@ void table_spline3_fill_ewald_lr(real *table_F,
  * The force can then be interpolated linearly.
  */
 
-real ewald_spline3_table_scale(real ewaldcoeff, real rc);
+real ewald_spline3_table_scale(const interaction_const_t *ic);
 /* Return the scaling for the Ewald quadratic spline tables. */
 
+double v_q_ewald_lr(double beta, double r);
+/* Return the real space grid contribution for Ewald*/
+
+double v_lj_ewald_lr(double beta, double r);
+/* Return the real space grid contribution for LJ-Ewald*/
 
 #ifdef __cplusplus
 }