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42 #include "gromacs/legacyheaders/typedefs.h"
48 /* Still parameters - make sure to edit in genborn_sse.c too if you change these! */
49 #define STILL_P1 0.073*0.1 /* length */
50 #define STILL_P2 0.921*0.1*CAL2JOULE /* energy*length */
51 #define STILL_P3 6.211*0.1*CAL2JOULE /* energy*length */
52 #define STILL_P4 15.236*0.1*CAL2JOULE
53 #define STILL_P5 1.254
55 #define STILL_P5INV (1.0/STILL_P5)
56 #define STILL_PIP5 (M_PI*STILL_P5)
61 /* Initialise GB stuff */
62 int init_gb(gmx_genborn_t **p_born,
63 t_forcerec *fr, const t_inputrec *ir,
64 const gmx_mtop_t *mtop, int gb_algorithm);
67 /* Born radii calculations, both with and without SSE acceleration */
68 int calc_gb_rad(t_commrec *cr, t_forcerec *fr, t_inputrec *ir, gmx_localtop_t *top, rvec x[], t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md, t_nrnb *nrnb);
72 /* Bonded GB interactions */
73 real gb_bonds_tab(rvec x[], rvec f[], rvec fshift[], real *charge, real *p_gbtabscale,
74 real *invsqrta, real *dvda, real *GBtab, t_idef *idef, real epsilon_r,
75 real gb_epsilon_solvent, real facel, const struct t_pbc *pbc,
76 const struct t_graph *graph);
81 /* Functions for calculating adjustments due to ie chain rule terms */
83 calc_gb_forces(t_commrec *cr, t_mdatoms *md, gmx_genborn_t *born, gmx_localtop_t *top,
84 rvec x[], rvec f[], t_forcerec *fr, t_idef *idef, int gb_algorithm, int sa_algorithm, t_nrnb *nrnb,
85 const struct t_pbc *pbc, const struct t_graph *graph, gmx_enerdata_t *enerd);
89 make_gb_nblist(t_commrec *cr, int gb_algorithm,
91 t_forcerec *fr, t_idef *idef, struct t_graph *graph, gmx_genborn_t *born);
94 make_local_gb(const t_commrec *cr, gmx_genborn_t *born, int gb_algorithm);
100 #endif /* _genborn_h */