include/nonbonded.h

   1 /*
   2  *
   3  *                This source code is part of
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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  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
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  35
  36 #ifndef _nonbonded_h
  37 #define _nonbonded_h
  38 #include "visibility.h"
  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 #if 0
  49 } /* fixes auto-indentation problems */
  50 #endif
  51
  52
  53
  54 GMX_LIBGMX_EXPORT
  55 void
  56 gmx_nonbonded_setup(FILE *         fplog,
  57                     t_forcerec *   fr,
  58                     gmx_bool       bGenericKernelOnly);
  59
  60
  61
  62
  63
  64 GMX_LIBGMX_EXPORT
  65 void
  66 gmx_nonbonded_set_kernel_pointers(FILE *       fplog,
  67                                   t_nblist *   nl);
  68
  69
  70
  71 #define GMX_NONBONDED_DO_LR             (1<<0)
  72 #define GMX_NONBONDED_DO_FORCE          (1<<1)
  73 #define GMX_NONBONDED_DO_FOREIGNLAMBDA  (1<<2)
  74 #define GMX_NONBONDED_DO_POTENTIAL      (1<<3)
  75 #define GMX_NONBONDED_DO_SR             (1<<4)
  76
  77 GMX_LIBGMX_EXPORT
  78 void
  79 do_nonbonded(t_commrec *cr,t_forcerec *fr,
  80              rvec x[],rvec f_shortrange[],rvec f_longrange[],t_mdatoms *md,t_blocka *excl,
  81              gmx_grppairener_t *grppener,rvec box_size,
  82              t_nrnb *nrnb,real *lambda,real dvdlambda[],
  83              int nls,int eNL,int flags);
  84
  85 /* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
  86  * global_atom_index is only passed for printing error messages.
  87  */
  88 real
  89 do_nonbonded_listed(int ftype,int nbonds,const t_iatom iatoms[],const t_iparams iparams[],
  90                     const rvec x[],rvec f[],rvec fshift[],const t_pbc *pbc,const t_graph *g,
  91                     real *lambda, real *dvdl,const t_mdatoms *md,const t_forcerec *fr,
  92                     gmx_grppairener_t *grppener,int *global_atom_index);
  93
  94 #ifdef __cplusplus
  95 }
  96 #endif
  97
  98 #endif