eNR_NBKERNEL_ELEC_VDW_W4W4_VF,
eNR_NBKERNEL_ELEC_VDW_W4W4_F,
- eNR_NBKERNEL_NR, /* Total number of interaction-specific kernel entries */
+ eNR_NBKERNEL_NR, /* Total number of interaction-specific kernel entries */
eNR_NBKERNEL_GENERIC = eNR_NBKERNEL_NR, /* Reuse number; KERNEL_NR is not an entry itself */
eNR_NBKERNEL_GENERIC_CG,
- eNR_NBKERNEL_FREE_ENERGY, /* Add other generic kernels _before_ the free energy one */
+ eNR_NBKERNEL_FREE_ENERGY, /* Add other generic kernels _before_ the free energy one */
eNR_NBKERNEL_TOTAL_NR,
eNR_NBNXN_DIST2 = eNR_NBKERNEL_TOTAL_NR, // Reuse the symbolic constant that indicates the last kernel
- eNR_NBNXN_LJ_RF, eNR_NBNXN_LJ_RF_E,
- eNR_NBNXN_LJ_TAB, eNR_NBNXN_LJ_TAB_E,
- eNR_NBNXN_LJ_EWALD, eNR_NBNXN_LJ_EWALD_E,
- eNR_NBNXN_LJ, eNR_NBNXN_LJ_E,
- eNR_NBNXN_RF, eNR_NBNXN_RF_E,
- eNR_NBNXN_TAB, eNR_NBNXN_TAB_E,
- eNR_NBNXN_EWALD, eNR_NBNXN_EWALD_E,
- eNR_NBNXN_ADD_LJ_FSW, eNR_NBNXN_ADD_LJ_FSW_E,
- eNR_NBNXN_ADD_LJ_PSW, eNR_NBNXN_ADD_LJ_PSW_E,
- eNR_NBNXN_ADD_LJ_EWALD, eNR_NBNXN_ADD_LJ_EWALD_E,
+ eNR_NBNXN_LJ_RF,
+ eNR_NBNXN_LJ_RF_E,
+ eNR_NBNXN_LJ_TAB,
+ eNR_NBNXN_LJ_TAB_E,
+ eNR_NBNXN_LJ_EWALD,
+ eNR_NBNXN_LJ_EWALD_E,
+ eNR_NBNXN_LJ,
+ eNR_NBNXN_LJ_E,
+ eNR_NBNXN_RF,
+ eNR_NBNXN_RF_E,
+ eNR_NBNXN_TAB,
+ eNR_NBNXN_TAB_E,
+ eNR_NBNXN_EWALD,
+ eNR_NBNXN_EWALD_E,
+ eNR_NBNXN_ADD_LJ_FSW,
+ eNR_NBNXN_ADD_LJ_FSW_E,
+ eNR_NBNXN_ADD_LJ_PSW,
+ eNR_NBNXN_ADD_LJ_PSW_E,
+ eNR_NBNXN_ADD_LJ_EWALD,
+ eNR_NBNXN_ADD_LJ_EWALD_E,
eNR_NB14,
- eNR_WEIGHTS, eNR_SPREAD, eNR_SPREADBSP,
- eNR_GATHERF, eNR_GATHERFBSP, eNR_FFT,
- eNR_CONV, eNR_SOLVEPME, eNR_NS, eNR_RESETX,
- eNR_SHIFTX, eNR_CGCM, eNR_FSUM,
- eNR_BONDS, eNR_G96BONDS, eNR_FENEBONDS,
- eNR_TABBONDS, eNR_RESTRBONDS, eNR_LINEAR_ANGLES,
- eNR_ANGLES, eNR_G96ANGLES, eNR_QANGLES,
- eNR_TABANGLES, eNR_PROPER, eNR_IMPROPER,
- eNR_RB, eNR_FOURDIH, eNR_TABDIHS,
- eNR_DISRES, eNR_ORIRES, eNR_DIHRES,
- eNR_POSRES, eNR_FBPOSRES,
- eNR_ANGRES, eNR_ANGRESZ,
- eNR_MORSE, eNR_CUBICBONDS, eNR_WALLS,
- eNR_POLARIZE, eNR_ANHARM_POL,
- eNR_WPOL, eNR_THOLE, eNR_VIRIAL,
- eNR_UPDATE, eNR_EXTUPDATE, eNR_STOPCM,
- eNR_PCOUPL, eNR_EKIN, eNR_LINCS,
- eNR_LINCSMAT, eNR_SHAKE, eNR_CONSTR_V,
- eNR_SHAKE_RIJ, eNR_CONSTR_VIR, eNR_SETTLE,
- eNR_VSITE2, eNR_VSITE2FD,
- eNR_VSITE3, eNR_VSITE3FD,
- eNR_VSITE3FAD, eNR_VSITE3OUT, eNR_VSITE4FD,
- eNR_VSITE4FDN, eNR_VSITEN,
- eNR_CMAP, eNR_UREY_BRADLEY, eNR_CROSS_BOND_BOND,
+ eNR_WEIGHTS,
+ eNR_SPREAD,
+ eNR_SPREADBSP,
+ eNR_GATHERF,
+ eNR_GATHERFBSP,
+ eNR_FFT,
+ eNR_CONV,
+ eNR_SOLVEPME,
+ eNR_NS,
+ eNR_RESETX,
+ eNR_SHIFTX,
+ eNR_CGCM,
+ eNR_FSUM,
+ eNR_BONDS,
+ eNR_G96BONDS,
+ eNR_FENEBONDS,
+ eNR_TABBONDS,
+ eNR_RESTRBONDS,
+ eNR_LINEAR_ANGLES,
+ eNR_ANGLES,
+ eNR_G96ANGLES,
+ eNR_QANGLES,
+ eNR_TABANGLES,
+ eNR_PROPER,
+ eNR_IMPROPER,
+ eNR_RB,
+ eNR_FOURDIH,
+ eNR_TABDIHS,
+ eNR_DISRES,
+ eNR_ORIRES,
+ eNR_DIHRES,
+ eNR_POSRES,
+ eNR_FBPOSRES,
+ eNR_ANGRES,
+ eNR_ANGRESZ,
+ eNR_MORSE,
+ eNR_CUBICBONDS,
+ eNR_WALLS,
+ eNR_POLARIZE,
+ eNR_ANHARM_POL,
+ eNR_WPOL,
+ eNR_THOLE,
+ eNR_VIRIAL,
+ eNR_UPDATE,
+ eNR_EXTUPDATE,
+ eNR_STOPCM,
+ eNR_PCOUPL,
+ eNR_EKIN,
+ eNR_LINCS,
+ eNR_LINCSMAT,
+ eNR_SHAKE,
+ eNR_CONSTR_V,
+ eNR_SHAKE_RIJ,
+ eNR_CONSTR_VIR,
+ eNR_SETTLE,
+ eNR_VSITE2,
+ eNR_VSITE2FD,
+ eNR_VSITE3,
+ eNR_VSITE3FD,
+ eNR_VSITE3FAD,
+ eNR_VSITE3OUT,
+ eNR_VSITE4FD,
+ eNR_VSITE4FDN,
+ eNR_VSITEN,
+ eNR_CMAP,
+ eNR_UREY_BRADLEY,
+ eNR_CROSS_BOND_BOND,
eNR_CROSS_BOND_ANGLE,
eNRNB
};
struct t_commrec;
-void clear_nrnb(t_nrnb *nrnb);
+void clear_nrnb(t_nrnb* nrnb);
-void add_nrnb(t_nrnb *dest, t_nrnb *s1, t_nrnb *s2);
+void add_nrnb(t_nrnb* dest, t_nrnb* s1, t_nrnb* s2);
-void print_nrnb(FILE *out, t_nrnb *nrnb);
+void print_nrnb(FILE* out, t_nrnb* nrnb);
-void _inc_nrnb(t_nrnb *nrnb, int enr, int inc, char *file, int line);
+void _inc_nrnb(t_nrnb* nrnb, int enr, int inc, char* file, int line);
#ifdef DEBUG_NRNB
-#define inc_nrnb(nrnb, enr, inc) _inc_nrnb(nrnb, enr, inc, __FILE__, __LINE__)
+# define inc_nrnb(nrnb, enr, inc) _inc_nrnb(nrnb, enr, inc, __FILE__, __LINE__)
#else
-#define inc_nrnb(nrnb, enr, inc) (nrnb)->n[enr] += inc
+# define inc_nrnb(nrnb, enr, inc) (nrnb)->n[enr] += inc
#endif
-void print_flop(FILE *out, t_nrnb *nrnb, double *nbfs, double *mflop);
+void print_flop(FILE* out, t_nrnb* nrnb, double* nbfs, double* mflop);
/* Calculates the non-bonded forces and flop count.
* When out!=NULL also prints the full count table.
*/
-void print_perf(FILE *out, double nodetime, double realtime,
- int64_t nsteps, double delta_t,
- double nbfs, double mflop);
+void print_perf(FILE* out, double nodetime, double realtime, int64_t nsteps, double delta_t, double nbfs, double mflop);
/* Prints the performance, nbfs and mflop come from print_flop */
-void pr_load(FILE *log, struct t_commrec *cr, t_nrnb nrnb[]);
+void pr_load(FILE* log, struct t_commrec* cr, t_nrnb nrnb[]);
/* Print detailed load balancing info */
int cost_nrnb(int enr);
/* Cost in i860 cycles of this component of MD */
-const char *nrnb_str(int enr);
+const char* nrnb_str(int enr);
/* Name of this component */
-#endif /* GMX_GMXLIB_NRNB_H */
+#endif /* GMX_GMXLIB_NRNB_H */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff