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37 #ifndef GMX_MDTYPES_TYPES_FORCEREC_H
38 #define GMX_MDTYPES_TYPES_FORCEREC_H
40 #include "gromacs/math/vectypes.h"
42 #include "gromacs/math/paddedvector.h"
44 #include "gromacs/mdtypes/interaction_const.h"
45 #include "gromacs/mdtypes/md_enums.h"
46 #include "gromacs/topology/idef.h"
47 #include "gromacs/utility/basedefinitions.h"
48 #include "gromacs/utility/real.h"
50 struct ForceProviders;
52 /* Abstract type for PME that is defined only in the routine that use them. */
55 struct nonbonded_verlet_t;
56 struct bonded_threading_t;
66 /* macros for the cginfo data in forcerec
68 * Since the tpx format support max 256 energy groups, we do the same here.
69 * Note that we thus have bits 8-14 still unused.
71 * The maximum cg size in cginfo is 63
72 * because we only have space for 6 bits in cginfo,
73 * this cg size entry is actually only read with domain decomposition.
74 * But there is a smaller limit due to the t_excl data structure
75 * which is defined in nblist.h.
77 #define SET_CGINFO_GID(cgi, gid) (cgi) = (((cgi) & ~255) | (gid))
78 #define GET_CGINFO_GID(cgi) ( (cgi) & 255)
79 #define SET_CGINFO_FEP(cgi) (cgi) = ((cgi) | (1<<15))
80 #define GET_CGINFO_FEP(cgi) ( (cgi) & (1<<15))
81 #define SET_CGINFO_EXCL_INTRA(cgi) (cgi) = ((cgi) | (1<<16))
82 #define GET_CGINFO_EXCL_INTRA(cgi) ( (cgi) & (1<<16))
83 #define SET_CGINFO_EXCL_INTER(cgi) (cgi) = ((cgi) | (1<<17))
84 #define GET_CGINFO_EXCL_INTER(cgi) ( (cgi) & (1<<17))
85 #define SET_CGINFO_SOLOPT(cgi, opt) (cgi) = (((cgi) & ~(3<<18)) | ((opt)<<18))
86 #define GET_CGINFO_SOLOPT(cgi) (((cgi)>>18) & 3)
87 #define SET_CGINFO_CONSTR(cgi) (cgi) = ((cgi) | (1<<20))
88 #define GET_CGINFO_CONSTR(cgi) ( (cgi) & (1<<20))
89 #define SET_CGINFO_SETTLE(cgi) (cgi) = ((cgi) | (1<<21))
90 #define GET_CGINFO_SETTLE(cgi) ( (cgi) & (1<<21))
91 /* This bit is only used with bBondComm in the domain decomposition */
92 #define SET_CGINFO_BOND_INTER(cgi) (cgi) = ((cgi) | (1<<22))
93 #define GET_CGINFO_BOND_INTER(cgi) ( (cgi) & (1<<22))
94 #define SET_CGINFO_HAS_VDW(cgi) (cgi) = ((cgi) | (1<<23))
95 #define GET_CGINFO_HAS_VDW(cgi) ( (cgi) & (1<<23))
96 #define SET_CGINFO_HAS_Q(cgi) (cgi) = ((cgi) | (1<<24))
97 #define GET_CGINFO_HAS_Q(cgi) ( (cgi) & (1<<24))
98 #define SET_CGINFO_NATOMS(cgi, opt) (cgi) = (((cgi) & ~(63<<25)) | ((opt)<<25))
99 #define GET_CGINFO_NATOMS(cgi) (((cgi)>>25) & 63)
102 /* Value to be used in mdrun for an infinite cut-off.
103 * Since we need to compare with the cut-off squared,
104 * this value should be slighlty smaller than sqrt(GMX_FLOAT_MAX).
106 #define GMX_CUTOFF_INF 1E+18
108 /* enums for the neighborlist type */
110 enbvdwNONE, enbvdwLJ, enbvdwBHAM, enbvdwTAB, enbvdwNR
114 egCOULSR, egLJSR, egBHAMSR,
115 egCOUL14, egLJ14, egNR
117 extern const char *egrp_nm[egNR+1];
119 struct gmx_grppairener_t
121 int nener; /* The number of energy group pairs */
122 real *ener[egNR]; /* Energy terms for each pair of groups */
125 struct gmx_enerdata_t
127 real term[F_NRE]; /* The energies for all different interaction types */
128 struct gmx_grppairener_t grpp;
129 double dvdl_lin[efptNR]; /* Contributions to dvdl with linear lam-dependence */
130 double dvdl_nonlin[efptNR]; /* Idem, but non-linear dependence */
132 int fep_state; /*current fep state -- just for printing */
133 double *enerpart_lambda; /* Partial energy for lambda and flambda[] */
134 real foreign_term[F_NRE]; /* alternate array for storing foreign lambda energies */
135 struct gmx_grppairener_t foreign_grpp; /* alternate array for storing foreign lambda energies */
137 /* The idea is that dvdl terms with linear lambda dependence will be added
138 * automatically to enerpart_lambda. Terms with non-linear lambda dependence
139 * should explicitly determine the energies at foreign lambda points
152 /* Forward declaration of type for managing Ewald tables */
153 struct gmx_ewald_tab_t;
155 struct ewald_corr_thread_t;
158 struct interaction_const_t *ic;
160 /* Domain Decomposition */
170 gmx_bool use_simd_kernels;
172 /* Interaction for calculated in kernels. In many cases this is similar to
173 * the electrostatics settings in the inputrecord, but the difference is that
174 * these variables always specify the actual interaction in the kernel - if
175 * we are tabulating reaction-field the inputrec will say reaction-field, but
176 * the kernel interaction will say cubic-spline-table. To be safe we also
177 * have a kernel-specific setting for the modifiers - if the interaction is
178 * tabulated we already included the inputrec modification there, so the kernel
179 * modification setting will say 'none' in that case.
181 int nbkernel_elec_interaction;
182 int nbkernel_vdw_interaction;
183 int nbkernel_elec_modifier;
184 int nbkernel_vdw_modifier;
186 /* Use special N*N kernels? */
188 /* Private work data */
192 * Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
196 /* Parameters for generalized reaction field */
199 /* Charge sum and dipole for topology A/B ([0]/[1]) for Ewald corrections */
205 /* Dispersion correction stuff */
207 int numAtomsForDispersionCorrection;
208 struct t_forcetable *dispersionCorrectionTable;
210 /* The shift of the shift or user potentials */
212 real enershifttwelve;
213 /* Integrated differces for energy and virial with cut-off functions */
218 /* Constant for long range dispersion correction (average dispersion)
219 * for topology A/B ([0]/[1]) */
221 /* Constant for long range repulsion term. Relative difference of about
222 * 0.1 percent with 0.8 nm cutoffs. But hey, it's cheap anyway...
232 /* The normal tables are in the nblists struct(s) below */
234 struct t_forcetable *pairsTable; /* for 1-4 interactions, [pairs] and [pairs_nb] */
247 /* solvent_opt contains the enum for the most common solvent
248 * in the system, which will be optimized.
249 * It can be set to esolNO to disable all water optimization */
253 gmx_bool bExcl_IntraCGAll_InterCGNone;
254 struct cginfo_mb_t *cginfo_mb;
260 /* The neighborlists including tables */
263 struct t_nblists *nblists;
265 int cutoff_scheme; /* group- or Verlet-style cutoff */
266 gmx_bool bNonbonded; /* true if nonbonded calculations are *not* turned off */
267 struct nonbonded_verlet_t *nbv;
269 /* The wall tables (if used) */
271 struct t_forcetable ***wall_tab;
273 /* The number of charge groups participating in do_force_lowlevel */
275 /* The number of atoms participating in do_force_lowlevel */
277 /* The number of atoms participating in force and constraints */
278 int natoms_force_constr;
279 /* The allocation size of vectors of size natoms_force */
282 /* Forces that should not enter into the coord x force virial summation:
283 * PPPM/PME/Ewald/posres/ForceProviders
285 /* True when we have contributions that are directly added to the virial */
286 gmx_bool haveDirectVirialContributions;
288 /* TODO: Replace the pointer by an object once we got rid of C */
289 std::vector<gmx::RVec> *forceBufferForDirectVirialContributions;
291 void *forceBufferForDirectVirialContributions_dummy;
294 /* Data for PPPM/PME/Ewald */
295 struct gmx_pme_t *pmedata;
296 int ljpme_combination_rule;
298 /* PME/Ewald stuff */
299 struct gmx_ewald_tab_t *ewald_table;
305 /* Non bonded Parameter lists */
306 int ntype; /* Number of atom types */
309 real *ljpme_c6grid; /* C6-values used on grid in LJPME */
311 /* Energy group pair flags */
314 /* Shell molecular dynamics flexible constraints */
317 /* If > 0 signals Test Particle Insertion,
318 * the value is the number of atoms of the molecule to insert
319 * Only the energy difference due to the addition of the last molecule
320 * should be calculated.
324 /* Neighbor searching stuff */
329 struct t_QMMMrec *qr;
331 /* QM-MM neighborlists */
332 struct t_nblist *QMMMlist;
334 /* Limit for printing large forces, negative is don't print */
337 /* coarse load balancing time measurement */
342 /* User determined parameters, copied from the inputrec */
352 /* Pointer to struct for managing threading of bonded force calculation */
353 struct bonded_threading_t *bonded_threading;
355 /* Ewald correction thread local virial and energy data */
357 struct ewald_corr_thread_t *ewc_t;
359 struct ForceProviders *forceProviders;
362 /* Important: Starting with Gromacs-4.6, the values of c6 and c12 in the nbfp array have
363 * been scaled by 6.0 or 12.0 to save flops in the kernels. We have corrected this everywhere
364 * in the code, but beware if you are using these macros externally.
366 #define C6(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))]
367 #define C12(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))+1]
368 #define BHAMC(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))]
369 #define BHAMA(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+1]
370 #define BHAMB(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+2]