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) 2010,2014,2015,2019,2020, 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.
38 #ifndef GMX_GMXPREPROCESS_GPP_NEXTNB_H
39 #define GMX_GMXPREPROCESS_GPP_NEXTNB_H
41 struct InteractionsOfType;
53 int nr; /* nr atoms (0 <= i < nr) (atoms->nr) */
54 int nrex; /* with nrex lists of neighbours */
55 /* respectively containing zeroth, first */
56 /* second etc. neigbours (0 <= nre < nrex) */
57 int** nrexcl; /* with (0 <= nrx < nrexcl[i][nre]) neigbours */
58 /* per list stored in one 2d array of lists */
59 int*** a; /* like this: a[i][nre][nrx] */
62 void init_nnb(t_nextnb* nnb, int nr, int nrex);
63 /* Initiate the arrays for nnb (see above) */
65 void done_nnb(t_nextnb* nnb);
66 /* Cleanup the nnb struct */
69 # define print_nnb(nnb, s) __print_nnb(nnb, s)
70 void print_nnb(t_nextnb* nnb, char* s);
71 /* Print the nnb struct */
73 # define print_nnb(nnb, s)
76 void gen_nnb(t_nextnb* nnb, gmx::ArrayRef<InteractionsOfType> plist);
77 /* Generate a t_nextnb structure from bond information.
78 * With the structure you can either generate exclusions
79 * or generate angles and dihedrals. The structure must be
80 * initiated using init_nnb.
83 void generate_excl(int nrexcl, int nratoms, gmx::ArrayRef<InteractionsOfType> plist, gmx::ListOfLists<int>* excls);
84 /* Generate an exclusion block from bonds and constraints in