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49 void gmx_setup_kernels(FILE *fplog
,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
);