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38 #ifndef GMX_LEGACYHEADERS_TYPES_FORCEREC_H
39 #define GMX_LEGACYHEADERS_TYPES_FORCEREC_H
41 #include "gromacs/legacyheaders/types/enums.h"
42 #include "gromacs/legacyheaders/types/genborn.h"
43 #include "gromacs/legacyheaders/types/hw_info.h"
44 #include "gromacs/legacyheaders/types/interaction_const.h"
45 #include "gromacs/legacyheaders/types/ns.h"
46 #include "gromacs/legacyheaders/types/qmmmrec.h"
47 #include "gromacs/topology/idef.h"
53 } /* fixes auto-indentation problems */
56 /* Abstract type for PME that is defined only in the routine that use them. */
57 typedef struct gmx_pme *gmx_pme_t;
58 struct nonbonded_verlet_t;
60 /* Structure describing the data in a single table */
63 enum gmx_table_interaction interaction; /* Types of interactions stored in this table */
64 enum gmx_table_format format; /* Interpolation type and data format */
66 real r; /* range of the table */
67 int n; /* n+1 is the number of table points */
68 real scale; /* distance (nm) between two table points */
69 real scale_exp; /* distance for exponential part of VdW table, not always used */
70 real * data; /* the actual table data */
72 /* Some information about the table layout. This can also be derived from the interpolation
73 * type and the table interactions, but it is convenient to have here for sanity checks, and it makes it
74 * much easier to access the tables in the nonbonded kernels when we can set the data from variables.
75 * It is always true that stride = formatsize*ninteractions
77 int formatsize; /* Number of fp variables for each table point (1 for F, 2 for VF, 4 for YFGH, etc.) */
78 int ninteractions; /* Number of interactions in table, 1 for coul-only, 3 for coul+rep+disp. */
79 int stride; /* Distance to next table point (number of fp variables per table point in total) */
84 t_forcetable table_elec;
85 t_forcetable table_vdw;
86 t_forcetable table_elec_vdw;
88 /* The actual neighbor lists, short and long range, see enum above
89 * for definition of neighborlist indices.
91 t_nblist nlist_sr[eNL_NR];
92 t_nblist nlist_lr[eNL_NR];
95 /* macros for the cginfo data in forcerec
97 * Since the tpx format support max 256 energy groups, we do the same here.
98 * Note that we thus have bits 8-14 still unused.
100 * The maximum cg size in cginfo is 63
101 * because we only have space for 6 bits in cginfo,
102 * this cg size entry is actually only read with domain decomposition.
103 * But there is a smaller limit due to the t_excl data structure
104 * which is defined in nblist.h.
106 #define SET_CGINFO_GID(cgi, gid) (cgi) = (((cgi) & ~255) | (gid))
107 #define GET_CGINFO_GID(cgi) ( (cgi) & 255)
108 #define SET_CGINFO_FEP(cgi) (cgi) = ((cgi) | (1<<15))
109 #define GET_CGINFO_FEP(cgi) ( (cgi) & (1<<15))
110 #define SET_CGINFO_EXCL_INTRA(cgi) (cgi) = ((cgi) | (1<<16))
111 #define GET_CGINFO_EXCL_INTRA(cgi) ( (cgi) & (1<<16))
112 #define SET_CGINFO_EXCL_INTER(cgi) (cgi) = ((cgi) | (1<<17))
113 #define GET_CGINFO_EXCL_INTER(cgi) ( (cgi) & (1<<17))
114 #define SET_CGINFO_SOLOPT(cgi, opt) (cgi) = (((cgi) & ~(3<<18)) | ((opt)<<18))
115 #define GET_CGINFO_SOLOPT(cgi) (((cgi)>>18) & 3)
116 #define SET_CGINFO_CONSTR(cgi) (cgi) = ((cgi) | (1<<20))
117 #define GET_CGINFO_CONSTR(cgi) ( (cgi) & (1<<20))
118 #define SET_CGINFO_SETTLE(cgi) (cgi) = ((cgi) | (1<<21))
119 #define GET_CGINFO_SETTLE(cgi) ( (cgi) & (1<<21))
120 /* This bit is only used with bBondComm in the domain decomposition */
121 #define SET_CGINFO_BOND_INTER(cgi) (cgi) = ((cgi) | (1<<22))
122 #define GET_CGINFO_BOND_INTER(cgi) ( (cgi) & (1<<22))
123 #define SET_CGINFO_HAS_VDW(cgi) (cgi) = ((cgi) | (1<<23))
124 #define GET_CGINFO_HAS_VDW(cgi) ( (cgi) & (1<<23))
125 #define SET_CGINFO_HAS_Q(cgi) (cgi) = ((cgi) | (1<<24))
126 #define GET_CGINFO_HAS_Q(cgi) ( (cgi) & (1<<24))
127 #define SET_CGINFO_NATOMS(cgi, opt) (cgi) = (((cgi) & ~(63<<25)) | ((opt)<<25))
128 #define GET_CGINFO_NATOMS(cgi) (((cgi)>>25) & 63)
131 /* Value to be used in mdrun for an infinite cut-off.
132 * Since we need to compare with the cut-off squared,
133 * this value should be slighlty smaller than sqrt(GMX_FLOAT_MAX).
135 #define GMX_CUTOFF_INF 1E+18
137 /* enums for the neighborlist type */
139 enbvdwNONE, enbvdwLJ, enbvdwBHAM, enbvdwTAB, enbvdwNR
141 /* OOR is "one over r" -- standard coul */
143 enbcoulNONE, enbcoulOOR, enbcoulRF, enbcoulTAB, enbcoulGB, enbcoulFEWALD, enbcoulNR
147 egCOULSR, egLJSR, egBHAMSR, egCOULLR, egLJLR, egBHAMLR,
148 egCOUL14, egLJ14, egGB, egNR
152 int nener; /* The number of energy group pairs */
153 real *ener[egNR]; /* Energy terms for each pair of groups */
157 real term[F_NRE]; /* The energies for all different interaction types */
158 gmx_grppairener_t grpp;
159 double dvdl_lin[efptNR]; /* Contributions to dvdl with linear lam-dependence */
160 double dvdl_nonlin[efptNR]; /* Idem, but non-linear dependence */
162 int fep_state; /*current fep state -- just for printing */
163 double *enerpart_lambda; /* Partial energy for lambda and flambda[] */
164 real foreign_term[F_NRE]; /* alternate array for storing foreign lambda energies */
165 gmx_grppairener_t foreign_grpp; /* alternate array for storing foreign lambda energies */
167 /* The idea is that dvdl terms with linear lambda dependence will be added
168 * automatically to enerpart_lambda. Terms with non-linear lambda dependence
169 * should explicitly determine the energies at foreign lambda points
181 /* ewald table type */
182 typedef struct ewald_tab *ewald_tab_t;
187 unsigned red_mask; /* Mask for marking which parts of f are filled */
190 gmx_grppairener_t grpp;
199 interaction_const_t *ic;
201 /* Domain Decomposition */
211 const gmx_hw_info_t *hwinfo;
212 const gmx_gpu_opt_t *gpu_opt;
213 gmx_bool use_simd_kernels;
215 /* Interaction for calculated in kernels. In many cases this is similar to
216 * the electrostatics settings in the inputrecord, but the difference is that
217 * these variables always specify the actual interaction in the kernel - if
218 * we are tabulating reaction-field the inputrec will say reaction-field, but
219 * the kernel interaction will say cubic-spline-table. To be safe we also
220 * have a kernel-specific setting for the modifiers - if the interaction is
221 * tabulated we already included the inputrec modification there, so the kernel
222 * modification setting will say 'none' in that case.
224 int nbkernel_elec_interaction;
225 int nbkernel_vdw_interaction;
226 int nbkernel_elec_modifier;
227 int nbkernel_vdw_modifier;
229 /* Use special N*N kernels? */
231 /* Private work data */
233 void *AllvsAll_workgb;
236 * Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
238 real rlist, rlistlong;
240 /* Dielectric constant resp. multiplication factor for charges */
242 real epsilon_r, epsilon_rf, epsfac;
244 /* Constants for reaction fields */
245 real kappa, k_rf, c_rf;
247 /* Charge sum and dipole for topology A/B ([0]/[1]) for Ewald corrections */
253 /* Dispersion correction stuff */
256 /* The shift of the shift or user potentials */
258 real enershifttwelve;
259 /* Integrated differces for energy and virial with cut-off functions */
264 /* Constant for long range dispersion correction (average dispersion)
265 * for topology A/B ([0]/[1]) */
267 /* Constant for long range repulsion term. Relative difference of about
268 * 0.1 percent with 0.8 nm cutoffs. But hey, it's cheap anyway...
278 /* The normal tables are in the nblists struct(s) below */
279 t_forcetable tab14; /* for 1-4 interactions only */
281 /* PPPM & Shifting stuff */
282 int coulomb_modifier;
283 real rcoulomb_switch, rcoulomb;
289 real rvdw_switch, rvdw;
305 /* solvent_opt contains the enum for the most common solvent
306 * in the system, which will be optimized.
307 * It can be set to esolNO to disable all water optimization */
311 gmx_bool bExcl_IntraCGAll_InterCGNone;
312 cginfo_mb_t *cginfo_mb;
318 /* The neighborlists including tables */
323 int cutoff_scheme; /* group- or Verlet-style cutoff */
324 gmx_bool bNonbonded; /* true if nonbonded calculations are *not* turned off */
325 struct nonbonded_verlet_t *nbv;
327 /* The wall tables (if used) */
329 t_forcetable **wall_tab;
331 /* The number of charge groups participating in do_force_lowlevel */
333 /* The number of atoms participating in do_force_lowlevel */
335 /* The number of atoms participating in force and constraints */
336 int natoms_force_constr;
337 /* The allocation size of vectors of size natoms_force */
340 /* Twin Range stuff, f_twin has size natoms_force */
344 /* Constraint virial correction for multiple time stepping */
345 tensor vir_twin_constr;
347 /* Forces that should not enter into the virial summation:
348 * PPPM/PME/Ewald/posres
350 gmx_bool bF_NoVirSum;
352 int f_novirsum_nalloc;
353 rvec *f_novirsum_alloc;
354 /* Pointer that points to f_novirsum_alloc when pressure is calcaluted,
355 * points to the normal force vectors wen pressure is not requested.
359 /* Long-range forces and virial for PPPM/PME/Ewald */
361 int ljpme_combination_rule;
365 /* PME/Ewald stuff */
369 ewald_tab_t ewald_table;
373 rvec vir_diag_posres;
376 /* Non bonded Parameter lists */
377 int ntype; /* Number of atom types */
380 real *ljpme_c6grid; /* C6-values used on grid in LJPME */
382 /* Energy group pair flags */
385 /* Shell molecular dynamics flexible constraints */
388 /* Generalized born implicit solvent */
390 /* Generalized born stuff */
391 real gb_epsilon_solvent;
392 /* Table data for GB */
394 /* VdW radius for each atomtype (dim is thus ntype) */
396 /* Effective radius (derived from effective volume) for each type */
398 /* Implicit solvent - surface tension for each atomtype */
399 real *atype_surftens;
400 /* Implicit solvent - radius for GB calculation */
401 real *atype_gb_radius;
402 /* Implicit solvent - overlap for HCT model */
404 /* Generalized born interaction data */
407 /* Table scale for GB */
409 /* Table range for GB */
411 /* GB neighborlists (the sr list will contain for each atom all other atoms
412 * (for use in the SA calculation) and the lr list will contain
413 * for each atom all atoms 1-4 or greater (for use in the GB calculation)
419 /* Inverse square root of the Born radii for implicit solvent */
421 /* Derivatives of the potential with respect to the Born radii */
423 /* Derivatives of the Born radii with respect to coordinates */
426 int nalloc_dadx; /* Allocated size of dadx */
428 /* If > 0 signals Test Particle Insertion,
429 * the value is the number of atoms of the molecule to insert
430 * Only the energy difference due to the addition of the last molecule
431 * should be calculated.
435 /* Neighbor searching stuff */
442 /* QM-MM neighborlists */
445 /* Limit for printing large forces, negative is don't print */
448 /* coarse load balancing time measurement */
453 /* parameter needed for AdResS simulation */
455 gmx_bool badress_tf_full_box;
456 real adress_const_wf;
457 real adress_ex_width;
458 real adress_hy_width;
462 int n_adress_tf_grps;
463 int * adress_tf_table_index;
464 int *adress_group_explicit;
465 t_forcetable * atf_tabs;
466 real adress_ex_forcecap;
467 gmx_bool adress_do_hybridpairs;
469 /* User determined parameters, copied from the inputrec */
479 /* Thread local force and energy data */
480 /* FIXME move to bonded_thread_data_t */
486 /* Exclusion load distribution over the threads */
490 /* Important: Starting with Gromacs-4.6, the values of c6 and c12 in the nbfp array have
491 * been scaled by 6.0 or 12.0 to save flops in the kernels. We have corrected this everywhere
492 * in the code, but beware if you are using these macros externally.
494 #define C6(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))]
495 #define C12(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))+1]
496 #define BHAMC(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))]
497 #define BHAMA(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+1]
498 #define BHAMB(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+2]