X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Flisted-forces%2Fpairs.h;fp=src%2Fgromacs%2Fgmxlib%2Fnonbonded%2Fpairs.h;h=c895f81b858c835fffbc770d9da3d32ca5a3defd;hb=4488887e17c2ad98c5885a8181fc460158e1476a;hp=4582b08aef517fefee33c9ea8d628bf0fd2bf3ec;hpb=bc9ba47edc5b12b5d4324bcdbf8c5cd3cb048c3d;p=alexxy%2Fgromacs.git diff --git a/src/gromacs/gmxlib/nonbonded/pairs.h b/src/gromacs/listed-forces/pairs.h similarity index 70% rename from src/gromacs/gmxlib/nonbonded/pairs.h rename to src/gromacs/listed-forces/pairs.h index 4582b08aef..c895f81b85 100644 --- a/src/gromacs/gmxlib/nonbonded/pairs.h +++ b/src/gromacs/listed-forces/pairs.h @@ -1,9 +1,7 @@ /* * This file is part of the GROMACS molecular simulation package. * - * Copyright (c) 1991-2000, University of Groningen, The Netherlands. - * Copyright (c) 2001-2004, The GROMACS development team. - * Copyright (c) 2013,2014, by the GROMACS development team, led by + * Copyright (c) 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. @@ -34,9 +32,17 @@ * 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 _pairs_h -#define _pairs_h +/*! \internal \file + * + * \brief This file declares functions for "pair" interactions + * (i.e. listed non-bonded interactions, e.g. 1-4 interactions) + * + * \author Mark Abraham + * + * \ingroup module_listed-forces + */ +#ifndef GMX_LISTED_FORCES_PAIRS_H +#define GMX_LISTED_FORCES_PAIRS_H #include "gromacs/legacyheaders/types/forcerec.h" #include "gromacs/legacyheaders/types/mdatom.h" @@ -44,28 +50,19 @@ #include "gromacs/utility/basedefinitions.h" #include "gromacs/utility/real.h" -#ifdef __cplusplus -extern "C" { -#endif -#if 0 -} /* fixes auto-indentation problems */ -#endif - struct t_graph; struct t_pbc; -/* Calculate VdW/charge listed pair interactions (usually 1-4 interactions). +/*! \brief Calculate VdW/charge listed pair interactions (usually 1-4 + * interactions). + * * global_atom_index is only passed for printing error messages. */ real -do_nonbonded_listed(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[], - const rvec x[], rvec f[], rvec fshift[], - const struct t_pbc *pbc, const struct t_graph *g, - real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr, - gmx_grppairener_t *grppener, int *global_atom_index); - -#ifdef __cplusplus -} -#endif +do_pairs(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[], + const rvec x[], rvec f[], rvec fshift[], + const struct t_pbc *pbc, const struct t_graph *g, + real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr, + gmx_grppairener_t *grppener, int *global_atom_index); #endif