include/nonbonded.h

   1 /*
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   9  *                        VERSION 3.2.0
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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 void
  46 gmx_setup_kernels(FILE *fplog);
  47
  48 #define GMX_DONB_LR             (1<<0)
  49 #define GMX_DONB_FORCES         (1<<1)
  50 #define GMX_DONB_FOREIGNLAMBDA  (1<<2)
  51
  52 void
  53 do_nonbonded(t_commrec *cr,t_forcerec *fr,
  54              rvec x[],rvec f[],t_mdatoms *md,
  55              real egnb[],real egcoul[],real egb[],rvec box_size,
  56              t_nrnb *nrnb,real lambda,real *dvdlambda,
  57              int nls,int eNL,int flags);
  58
  59 /* Calculate VdW/charge pair interactions (usually 1-4 interactions).
  60  * global_atom_index is only passed for printing error messages.
  61  */
  62 real
  63 do_listed_vdw_q(int ftype,int nbonds,
  64                 const t_iatom iatoms[],const t_iparams iparams[],
  65                 const rvec x[],rvec f[],rvec fshift[],
  66                 const t_pbc *pbc,const t_graph *g,
  67                 real lambda,real *dvdlambda,
  68                 const t_mdatoms *md,
  69                 const t_forcerec *fr,gmx_grppairener_t *grppener,
  70                 int *global_atom_index);
  71
  72 #endif