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 262da15e2c887cf4e9cf1c4b12b47cd2e6a255eb..a33250f4463462ace5b594368b21e509a18644cb 100644 (file)
--- a/src/gromacs/legacyheaders/tables.h
+++ b/src/gromacs/legacyheaders/tables.h
@@ -1,41 +1,42 @@
-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
  *
- * 
- *                This source code is part of
- * 
- *                 G   R   O   M   A   C   S
- * 
- *          GROningen MAchine for Chemical Simulations
- * 
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
- * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2012, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
  * of the License, or (at your option) any later version.
- * 
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
- * files - if they are missing, get the official version at www.gromacs.org.
- * 
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
  * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- * 
- * For more info, check our website at http://www.gromacs.org
- * 
- * And Hey:
- * Gromacs Runs On Most of All Computer Systems
+ * the research papers on the package. Check out http://www.gromacs.org.
  */
 
 #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.
@@ -58,12 +65,17 @@ 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
 }
 #endif
 
-#endif /* _tables\_h */
+#endif  /* _tables\_h */