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49 } /* fixes auto-indentation problems */
55 gmx_nonbonded_setup(FILE * fplog,
57 gmx_bool bGenericKernelOnly);
64 gmx_nonbonded_set_kernel_pointers(FILE * fplog,
69 #define GMX_NONBONDED_DO_LR (1<<0)
70 #define GMX_NONBONDED_DO_FORCE (1<<1)
71 #define GMX_NONBONDED_DO_FOREIGNLAMBDA (1<<2)
72 #define GMX_NONBONDED_DO_POTENTIAL (1<<3)
73 #define GMX_NONBONDED_DO_SR (1<<4)
76 do_nonbonded(t_commrec *cr,t_forcerec *fr,
77 rvec x[],rvec f_shortrange[],rvec f_longrange[],t_mdatoms *md,t_blocka *excl,
78 gmx_grppairener_t *grppener,rvec box_size,
79 t_nrnb *nrnb,real *lambda,real dvdlambda[],
80 int nls,int eNL,int flags);
82 /* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
83 * global_atom_index is only passed for printing error messages.
86 do_nonbonded_listed(int ftype,int nbonds,const t_iatom iatoms[],const t_iparams iparams[],
87 const rvec x[],rvec f[],rvec fshift[],const t_pbc *pbc,const t_graph *g,
88 real *lambda, real *dvdl,const t_mdatoms *md,const t_forcerec *fr,
89 gmx_grppairener_t *grppener,int *global_atom_index);