2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2012,2014,2015,2019,2020,2021, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
37 #ifndef GMX_MDTYPES_NBLIST_H
38 #define GMX_MDTYPES_NBLIST_H
42 #include "gromacs/utility/alignedallocator.h"
43 #include "gromacs/utility/real.h"
45 /* The interactions contained in a (possibly merged) table
46 * for computing electrostatic, VDW repulsion and/or VDW dispersion
49 enum gmx_table_interaction
51 GMX_TABLE_INTERACTION_ELEC,
52 GMX_TABLE_INTERACTION_VDWREP_VDWDISP,
53 GMX_TABLE_INTERACTION_VDWEXPREP_VDWDISP,
54 GMX_TABLE_INTERACTION_VDWDISP,
55 GMX_TABLE_INTERACTION_ELEC_VDWREP_VDWDISP,
56 GMX_TABLE_INTERACTION_ELEC_VDWEXPREP_VDWDISP,
57 GMX_TABLE_INTERACTION_ELEC_VDWDISP,
58 GMX_TABLE_INTERACTION_NR
61 /* Different formats for table data. Cubic spline tables are typically stored
62 * with the four Y,F,G,H intermediate values (check tables.c for format), which
63 * makes it easy to load with a single 4-way SIMD instruction too.
64 * Linear tables only need one value per table point, or two if both V and F
65 * are calculated. However, with SIMD instructions this makes the loads unaligned,
66 * and in that case we store the data as F, D=F(i+1)-F(i), V, and then a blank value,
67 * which again makes it possible to load as a single instruction.
71 GMX_TABLE_FORMAT_CUBICSPLINE_YFGH,
72 GMX_TABLE_FORMAT_LINEAR_VF,
73 GMX_TABLE_FORMAT_LINEAR_V,
74 GMX_TABLE_FORMAT_LINEAR_F,
75 GMX_TABLE_FORMAT_LINEAR_FDV0,
81 int nri = 0; /* Current number of i particles */
82 int maxnri = 0; /* Max number of i particles */
83 int nrj = 0; /* Current number of j particles */
84 int maxnrj = 0; /* ;Max number of j particles */
85 std::vector<int> iinr; /* The i-elements */
86 std::vector<int> gid; /* Index in energy arrays */
87 std::vector<int> shift; /* Shift vector index */
88 std::vector<int> jindex; /* Index in jjnr */
89 std::vector<int> jjnr; /* The j-atom list */
90 std::vector<int> excl_fep; /* Exclusions for FEP with Verlet scheme */
93 /* Structure describing the data in a single table */
96 t_forcetable(enum gmx_table_interaction interaction, enum gmx_table_format format);
100 enum gmx_table_interaction interaction; /* Types of interactions stored in this table */
101 enum gmx_table_format format; /* Interpolation type and data format */
103 real r; /* range of the table */
104 int n; /* n+1 is the number of table points */
105 real scale; /* distance (nm) between two table points */
106 std::vector<real, gmx::AlignedAllocator<real>> data; /* the actual table data */
108 /* Some information about the table layout. This can also be derived from the interpolation
109 * type and the table interactions, but it is convenient to have here for sanity checks, and it
110 * makes it much easier to access the tables in the nonbonded kernels when we can set the data
111 * from variables. It is always true that stride = formatsize*ninteractions
113 int formatsize; /* Number of fp variables for each table point (1 for F, 2 for VF, 4 for YFGH, etc.) */
114 int ninteractions; /* Number of interactions in table, 1 for coul-only, 3 for coul+rep+disp. */
115 int stride; /* Distance to next table point (number of fp variables per table point in total) */
118 #endif /* GMX_MDTYPES_NBLIST_H */