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33 * GRoups of Organic Molecules in ACtion for Science
43 } /* fixes auto-indentation problems */
47 #define eNR_NBKERNEL_NONE -1
55 eNR_NBKERNEL_ELEC_W3_VF,
56 eNR_NBKERNEL_ELEC_W3_F,
57 eNR_NBKERNEL_ELEC_W3W3_VF,
58 eNR_NBKERNEL_ELEC_W3W3_F,
59 eNR_NBKERNEL_ELEC_W4_VF,
60 eNR_NBKERNEL_ELEC_W4_F,
61 eNR_NBKERNEL_ELEC_W4W4_VF,
62 eNR_NBKERNEL_ELEC_W4W4_F,
63 eNR_NBKERNEL_ELEC_VDW_VF,
64 eNR_NBKERNEL_ELEC_VDW_F,
65 eNR_NBKERNEL_ELEC_VDW_W3_VF,
66 eNR_NBKERNEL_ELEC_VDW_W3_F,
67 eNR_NBKERNEL_ELEC_VDW_W3W3_VF,
68 eNR_NBKERNEL_ELEC_VDW_W3W3_F,
69 eNR_NBKERNEL_ELEC_VDW_W4_VF,
70 eNR_NBKERNEL_ELEC_VDW_W4_F,
71 eNR_NBKERNEL_ELEC_VDW_W4W4_VF,
72 eNR_NBKERNEL_ELEC_VDW_W4W4_F,
74 eNR_NBKERNEL_NR, /* Total number of interaction-specific kernel entries */
76 eNR_NBKERNEL_GENERIC = eNR_NBKERNEL_NR, /* Reuse number; KERNEL_NR is not an entry itself */
77 eNR_NBKERNEL_FREE_ENERGY, /* Add other generic kernels _before_ the free energy one */
79 eNR_NBKERNEL_ALLVSALL,
80 eNR_NBKERNEL_ALLVSALLGB,
83 eNR_NBNXN_LJ_RF, eNR_NBNXN_LJ_RF_E,
84 eNR_NBNXN_LJ_TAB, eNR_NBNXN_LJ_TAB_E,
85 eNR_NBNXN_LJ_EWALD, eNR_NBNXN_LJ_EWALD_E,
86 eNR_NBNXN_LJ, eNR_NBNXN_LJ_E,
87 eNR_NBNXN_RF, eNR_NBNXN_RF_E,
88 eNR_NBNXN_TAB, eNR_NBNXN_TAB_E,
89 eNR_NBNXN_EWALD, eNR_NBNXN_EWALD_E,
91 eNR_BORN_RADII_STILL, eNR_BORN_RADII_HCT_OBC,
93 eNR_BORN_AVA_RADII_STILL, eNR_BORN_AVA_RADII_HCT_OBC,
94 eNR_BORN_AVA_CHAINRULE,
95 eNR_WEIGHTS, eNR_SPREADQ, eNR_SPREADQBSP,
96 eNR_GATHERF, eNR_GATHERFBSP, eNR_FFT,
97 eNR_CONV, eNR_SOLVEPME,eNR_NS, eNR_RESETX,
98 eNR_SHIFTX, eNR_CGCM, eNR_FSUM,
99 eNR_BONDS, eNR_G96BONDS, eNR_FENEBONDS,
100 eNR_TABBONDS, eNR_RESTRBONDS, eNR_LINEAR_ANGLES,
101 eNR_ANGLES, eNR_G96ANGLES, eNR_QANGLES,
102 eNR_TABANGLES, eNR_PROPER, eNR_IMPROPER,
103 eNR_RB, eNR_FOURDIH, eNR_TABDIHS,
104 eNR_DISRES, eNR_ORIRES, eNR_DIHRES,
105 eNR_POSRES, eNR_FBPOSRES,
106 eNR_ANGRES, eNR_ANGRESZ,
107 eNR_MORSE, eNR_CUBICBONDS, eNR_WALLS,
108 eNR_POLARIZE, eNR_ANHARM_POL,
109 eNR_WPOL, eNR_THOLE, eNR_VIRIAL,
110 eNR_UPDATE, eNR_EXTUPDATE, eNR_STOPCM,
111 eNR_PCOUPL, eNR_EKIN, eNR_LINCS,
112 eNR_LINCSMAT, eNR_SHAKE, eNR_CONSTR_V,
113 eNR_SHAKE_RIJ, eNR_CONSTR_VIR, eNR_SETTLE,
114 eNR_VSITE2, eNR_VSITE3, eNR_VSITE3FD,
115 eNR_VSITE3FAD, eNR_VSITE3OUT, eNR_VSITE4FD,
116 eNR_VSITE4FDN, eNR_VSITEN, eNR_GB,
129 typedef struct gmx_wallcycle *gmx_wallcycle_t;