include/nonbonded.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  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.
  14
  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.
  19  *
  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.
  26  *
  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.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gromacs Runs On Most of All Computer Systems
  34  */
  35
  36 #ifndef _nonbonded_h
  37 #define _nonbonded_h
  38
  39 #include "typedefs.h"
  40 #include "pbc.h"
  41 #include "network.h"
  42 #include "tgroup.h"
  43 #include "genborn.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 void gmx_setup_kernels(FILE *fplog);
  50
  51 #define GMX_DONB_LR             (1<<0)
  52 #define GMX_DONB_FORCES         (1<<1)
  53 #define GMX_DONB_FOREIGNLAMBDA  (1<<2)
  54
  55 void
  56 do_nonbonded(t_commrec *cr,t_forcerec *fr,
  57              rvec x[],rvec f[],t_mdatoms *md,t_blocka *excl,
  58              real egnb[],real egcoul[],real egb[],rvec box_size,
  59              t_nrnb *nrnb,real lambda,real *dvdlambda,
  60              int nls,int eNL,int flags);
  61
  62 /* Calculate VdW/charge pair interactions (usually 1-4 interactions).
  63  * global_atom_index is only passed for printing error messages.
  64  */
  65 real
  66 do_listed_vdw_q(int ftype,int nbonds,
  67                 const t_iatom iatoms[],const t_iparams iparams[],
  68                 const rvec x[],rvec f[],rvec fshift[],
  69                 const t_pbc *pbc,const t_graph *g,
  70                 real lambda,real *dvdlambda,
  71                 const t_mdatoms *md,
  72                 const t_forcerec *fr,gmx_grppairener_t *grppener,
  73                 int *global_atom_index);
  74
  75 #ifdef __cplusplus
  76 }
  77 #endif
  78
  79 #endif