-/* -*- 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
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+ * and including many others, as listed in the AUTHORS file in the
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*
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-#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
-enum { tableformatNONE, tableformatF, tableformatFDV0 };
+/* 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;
/* Cut-off */
real rlist;
+ 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;
real c_rf;
/* Force/energy interpolation tables, linear in force, quadratic in V */
- real tabq_scale;
- int tabq_size;
- int tabq_format;
+ real tabq_scale;
+ int tabq_size;
/* Coulomb force table, size of array is tabq_size (when used) */
real *tabq_coul_F;
/* Coulomb energy table, size of array is tabq_size (when used) */
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
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff