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