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41 #include "gromacs/legacyheaders/typedefs.h"
42 #include "gromacs/legacyheaders/network.h"
43 #include "gromacs/legacyheaders/tgroup.h"
44 #include "gromacs/legacyheaders/genborn.h"
50 } /* fixes auto-indentation problems */
58 gmx_nonbonded_setup(t_forcerec * fr,
59 gmx_bool bGenericKernelOnly);
66 gmx_nonbonded_set_kernel_pointers(FILE * fplog,
68 gmx_bool bElecAndVdwSwitchDiffers);
72 #define GMX_NONBONDED_DO_LR (1<<0)
73 #define GMX_NONBONDED_DO_FORCE (1<<1)
74 #define GMX_NONBONDED_DO_SHIFTFORCE (1<<2)
75 #define GMX_NONBONDED_DO_FOREIGNLAMBDA (1<<3)
76 #define GMX_NONBONDED_DO_POTENTIAL (1<<4)
77 #define GMX_NONBONDED_DO_SR (1<<5)
80 do_nonbonded(t_forcerec *fr,
81 rvec x[], rvec f_shortrange[], rvec f_longrange[], t_mdatoms *md, t_blocka *excl,
82 gmx_grppairener_t *grppener,
83 t_nrnb *nrnb, real *lambda, real dvdlambda[],
84 int nls, int eNL, int flags);
86 /* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
87 * global_atom_index is only passed for printing error messages.
90 do_nonbonded_listed(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[],
91 const rvec x[], rvec f[], rvec fshift[],
92 const struct t_pbc *pbc, const struct t_graph *g,
93 real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr,
94 gmx_grppairener_t *grppener, int *global_atom_index);