-/* -*- 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.
*
+ * Copyright (c) 2012,2013,2014, 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.
*
- * 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
+ * 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.
*
- * 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.
+ * 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.
*
- * For more info, check our website at http://www.gromacs.org
+ * 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.
*
- * And Hey:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifndef _INTERACTION_CONST_
-#define _INTERACTION_CONST_
+#ifndef GMX_LEGACYHEADERS_INTERACTION_CONST_H
+#define GMX_LEGACYHEADERS_INTERACTION_CONST_H
+
+#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
+/* Used with force switching or a constant potential shift:
+ * rsw = max(r - r_switch, 0)
+ * force/p = r^-(p+1) + c2*rsw^2 + c3*rsw^3
+ * potential = r^-p + c2/3*rsw^3 + c3/4*rsw^4 + cpot
+ * With a constant potential shift c2 and c3 are both 0.
+ */
+typedef struct {
+ real c2;
+ real c3;
+ real cpot;
+} shift_consts_t;
+
+/* Used with potential switching:
+ * rsw = max(r - r_switch, 0)
+ * sw = 1 + c3*rsw^3 + c4*rsw^4 + c5*rsw^5
+ * dsw = 3*c3*rsw^2 + 4*c4*rsw^3 + 5*c5*rsw^4
+ * force = force*dsw - potential*sw
+ * potential *= sw
+ */
+typedef struct {
+ real c3;
+ real c4;
+ real c5;
+} switch_consts_t;
+
typedef struct {
/* VdW */
- real rvdw;
- real sh_invrc6; /* For shifting the LJ potential */
+ int vdwtype;
+ int vdw_modifier;
+ real rvdw;
+ real rvdw_switch;
+ shift_consts_t dispersion_shift;
+ shift_consts_t repulsion_shift;
+ switch_consts_t vdw_switch;
+ /* TODO: remove this variable, used for not modyfing the group kernels,
+ * it is equal to -dispersion_shift->cpot
+ */
+ real sh_invrc6;
/* type of electrostatics (defined in enums.h) */
int eeltype;
+ int coulomb_modifier;
/* Coulomb */
real rcoulomb;
real rlistlong;
/* PME/Ewald */
- real ewaldcoeff;
- real sh_ewald; /* For shifting the Ewald potential */
+ real ewaldcoeff_q;
+ real ewaldcoeff_lj;
+ int ljpme_comb_rule; /* LJ combination rule for the LJ PME mesh part */
+ real sh_ewald; /* -sh_ewald is added to the direct space potential */
+ real sh_lj_ewald; /* sh_lj_ewald is added to the correction potential */
/* Dielectric constant resp. multiplication factor for charges */
real epsilon_r;
entry quadruplets are: F[i], F[i+1]-F[i], V[i], 0,
this is used with single precision x86 SIMD for aligned loads */
real *tabq_coul_FDV0;
+
+ /* Vdw force table for LJ-PME, size of array is tabq_size (when used) */
+ real *tabq_vdw_F;
+ /* Vdw energy table for LJ-PME, size of array is tabq_size (when used) */
+ real *tabq_vdw_V;
+ /* Vdw force+energy table for LJ-PME, size of array is tabq_size*4, entry
+ quadruplets are: F[i], F[i+1]-F[i], V[i], 0, this is used with
+ single precision x86 SIMD for aligned loads */
+ real *tabq_vdw_FDV0;
+
} interaction_const_t;
#ifdef __cplusplus
}
#endif
-#endif /* _INTERACTION_CONST_ */
+#endif