3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
10 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
11 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
12 * Copyright (c) 2001-2004, The GROMACS development team,
13 * check out http://www.gromacs.org for more information.
15 * This program is free software; you can redistribute it and/or
16 * modify it under the terms of the GNU General Public License
17 * as published by the Free Software Foundation; either version 2
18 * of the License, or (at your option) any later version.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * Gromacs Runs On Most of All Computer Systems
49 } /* fixes auto-indentation problems */
55 gmx_nonbonded_setup(FILE * fplog,
57 gmx_bool bGenericKernelOnly);
64 gmx_nonbonded_set_kernel_pointers(FILE * fplog,
69 #define GMX_NONBONDED_DO_LR (1<<0)
70 #define GMX_NONBONDED_DO_FORCE (1<<1)
71 #define GMX_NONBONDED_DO_FOREIGNLAMBDA (1<<2)
72 #define GMX_NONBONDED_DO_POTENTIAL (1<<3)
73 #define GMX_NONBONDED_DO_SR (1<<4)
76 do_nonbonded(t_commrec *cr, t_forcerec *fr,
77 rvec x[], rvec f_shortrange[], rvec f_longrange[], t_mdatoms *md, t_blocka *excl,
78 gmx_grppairener_t *grppener, rvec box_size,
79 t_nrnb *nrnb, real *lambda, real dvdlambda[],
80 int nls, int eNL, int flags);
82 /* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
83 * global_atom_index is only passed for printing error messages.
86 do_nonbonded_listed(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[],
87 const rvec x[], rvec f[], rvec fshift[], const t_pbc *pbc, const t_graph *g,
88 real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr,
89 gmx_grppairener_t *grppener, int *global_atom_index);