include/nonbonded.h

   1 /*
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
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  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
  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,gmx_bool bGenericKernelOnly);
  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