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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/nblist.h"
46 #include "gromacs/legacyheaders/types/ns.h"
47 #include "gromacs/legacyheaders/types/qmmmrec.h"
48 #include "gromacs/math/vectypes.h"
49 #include "gromacs/topology/idef.h"
50 #include "gromacs/utility/basedefinitions.h"
51 #include "gromacs/utility/real.h"
57 } /* fixes auto-indentation problems */
60 /* Abstract type for PME that is defined only in the routine that use them. */
62 struct nonbonded_verlet_t;
63 struct bonded_threading_t;
65 /* Structure describing the data in a single table */
68 enum gmx_table_interaction interaction; /* Types of interactions stored in this table */
69 enum gmx_table_format format; /* Interpolation type and data format */
71 real r; /* range of the table */
72 int n; /* n+1 is the number of table points */
73 real scale; /* distance (nm) between two table points */
74 real scale_exp; /* distance for exponential part of VdW table, not always used */
75 real * data; /* the actual table data */
77 /* Some information about the table layout. This can also be derived from the interpolation
78 * type and the table interactions, but it is convenient to have here for sanity checks, and it makes it
79 * much easier to access the tables in the nonbonded kernels when we can set the data from variables.
80 * It is always true that stride = formatsize*ninteractions
82 int formatsize; /* Number of fp variables for each table point (1 for F, 2 for VF, 4 for YFGH, etc.) */
83 int ninteractions; /* Number of interactions in table, 1 for coul-only, 3 for coul+rep+disp. */
84 int stride; /* Distance to next table point (number of fp variables per table point in total) */
89 t_forcetable table_elec;
90 t_forcetable table_vdw;
91 t_forcetable table_elec_vdw;
93 /* The actual neighbor lists, short and long range, see enum above
94 * for definition of neighborlist indices.
96 t_nblist nlist_sr[eNL_NR];
97 t_nblist nlist_lr[eNL_NR];
100 /* macros for the cginfo data in forcerec
102 * Since the tpx format support max 256 energy groups, we do the same here.
103 * Note that we thus have bits 8-14 still unused.
105 * The maximum cg size in cginfo is 63
106 * because we only have space for 6 bits in cginfo,
107 * this cg size entry is actually only read with domain decomposition.
108 * But there is a smaller limit due to the t_excl data structure
109 * which is defined in nblist.h.
111 #define SET_CGINFO_GID(cgi, gid) (cgi) = (((cgi) & ~255) | (gid))
112 #define GET_CGINFO_GID(cgi) ( (cgi) & 255)
113 #define SET_CGINFO_FEP(cgi) (cgi) = ((cgi) | (1<<15))
114 #define GET_CGINFO_FEP(cgi) ( (cgi) & (1<<15))
115 #define SET_CGINFO_EXCL_INTRA(cgi) (cgi) = ((cgi) | (1<<16))
116 #define GET_CGINFO_EXCL_INTRA(cgi) ( (cgi) & (1<<16))
117 #define SET_CGINFO_EXCL_INTER(cgi) (cgi) = ((cgi) | (1<<17))
118 #define GET_CGINFO_EXCL_INTER(cgi) ( (cgi) & (1<<17))
119 #define SET_CGINFO_SOLOPT(cgi, opt) (cgi) = (((cgi) & ~(3<<18)) | ((opt)<<18))
120 #define GET_CGINFO_SOLOPT(cgi) (((cgi)>>18) & 3)
121 #define SET_CGINFO_CONSTR(cgi) (cgi) = ((cgi) | (1<<20))
122 #define GET_CGINFO_CONSTR(cgi) ( (cgi) & (1<<20))
123 #define SET_CGINFO_SETTLE(cgi) (cgi) = ((cgi) | (1<<21))
124 #define GET_CGINFO_SETTLE(cgi) ( (cgi) & (1<<21))
125 /* This bit is only used with bBondComm in the domain decomposition */
126 #define SET_CGINFO_BOND_INTER(cgi) (cgi) = ((cgi) | (1<<22))
127 #define GET_CGINFO_BOND_INTER(cgi) ( (cgi) & (1<<22))
128 #define SET_CGINFO_HAS_VDW(cgi) (cgi) = ((cgi) | (1<<23))
129 #define GET_CGINFO_HAS_VDW(cgi) ( (cgi) & (1<<23))
130 #define SET_CGINFO_HAS_Q(cgi) (cgi) = ((cgi) | (1<<24))
131 #define GET_CGINFO_HAS_Q(cgi) ( (cgi) & (1<<24))
132 #define SET_CGINFO_NATOMS(cgi, opt) (cgi) = (((cgi) & ~(63<<25)) | ((opt)<<25))
133 #define GET_CGINFO_NATOMS(cgi) (((cgi)>>25) & 63)
136 /* Value to be used in mdrun for an infinite cut-off.
137 * Since we need to compare with the cut-off squared,
138 * this value should be slighlty smaller than sqrt(GMX_FLOAT_MAX).
140 #define GMX_CUTOFF_INF 1E+18
142 /* enums for the neighborlist type */
144 enbvdwNONE, enbvdwLJ, enbvdwBHAM, enbvdwTAB, enbvdwNR
146 /* OOR is "one over r" -- standard coul */
148 enbcoulNONE, enbcoulOOR, enbcoulRF, enbcoulTAB, enbcoulGB, enbcoulFEWALD, enbcoulNR
152 egCOULSR, egLJSR, egBHAMSR, egCOULLR, egLJLR, egBHAMLR,
153 egCOUL14, egLJ14, egGB, egNR
157 int nener; /* The number of energy group pairs */
158 real *ener[egNR]; /* Energy terms for each pair of groups */
162 real term[F_NRE]; /* The energies for all different interaction types */
163 gmx_grppairener_t grpp;
164 double dvdl_lin[efptNR]; /* Contributions to dvdl with linear lam-dependence */
165 double dvdl_nonlin[efptNR]; /* Idem, but non-linear dependence */
167 int fep_state; /*current fep state -- just for printing */
168 double *enerpart_lambda; /* Partial energy for lambda and flambda[] */
169 real foreign_term[F_NRE]; /* alternate array for storing foreign lambda energies */
170 gmx_grppairener_t foreign_grpp; /* alternate array for storing foreign lambda energies */
172 /* The idea is that dvdl terms with linear lambda dependence will be added
173 * automatically to enerpart_lambda. Terms with non-linear lambda dependence
174 * should explicitly determine the energies at foreign lambda points
186 /* Forward declaration of type for managing Ewald tables */
187 struct gmx_ewald_tab_t;
189 typedef struct ewald_corr_thread_t ewald_corr_thread_t;
192 interaction_const_t *ic;
194 /* Domain Decomposition */
204 const gmx_hw_info_t *hwinfo;
205 const gmx_gpu_opt_t *gpu_opt;
206 gmx_bool use_simd_kernels;
208 /* Interaction for calculated in kernels. In many cases this is similar to
209 * the electrostatics settings in the inputrecord, but the difference is that
210 * these variables always specify the actual interaction in the kernel - if
211 * we are tabulating reaction-field the inputrec will say reaction-field, but
212 * the kernel interaction will say cubic-spline-table. To be safe we also
213 * have a kernel-specific setting for the modifiers - if the interaction is
214 * tabulated we already included the inputrec modification there, so the kernel
215 * modification setting will say 'none' in that case.
217 int nbkernel_elec_interaction;
218 int nbkernel_vdw_interaction;
219 int nbkernel_elec_modifier;
220 int nbkernel_vdw_modifier;
222 /* Use special N*N kernels? */
224 /* Private work data */
226 void *AllvsAll_workgb;
229 * Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
231 real rlist, rlistlong;
233 /* Dielectric constant resp. multiplication factor for charges */
235 real epsilon_r, epsilon_rf, epsfac;
237 /* Constants for reaction fields */
238 real kappa, k_rf, c_rf;
240 /* Charge sum and dipole for topology A/B ([0]/[1]) for Ewald corrections */
246 /* Dispersion correction stuff */
249 /* The shift of the shift or user potentials */
251 real enershifttwelve;
252 /* Integrated differces for energy and virial with cut-off functions */
257 /* Constant for long range dispersion correction (average dispersion)
258 * for topology A/B ([0]/[1]) */
260 /* Constant for long range repulsion term. Relative difference of about
261 * 0.1 percent with 0.8 nm cutoffs. But hey, it's cheap anyway...
271 /* The normal tables are in the nblists struct(s) below */
272 t_forcetable tab14; /* for 1-4 interactions only */
274 /* PPPM & Shifting stuff */
275 int coulomb_modifier;
276 real rcoulomb_switch, rcoulomb;
282 real rvdw_switch, rvdw;
298 /* solvent_opt contains the enum for the most common solvent
299 * in the system, which will be optimized.
300 * It can be set to esolNO to disable all water optimization */
304 gmx_bool bExcl_IntraCGAll_InterCGNone;
305 cginfo_mb_t *cginfo_mb;
311 /* The neighborlists including tables */
316 int cutoff_scheme; /* group- or Verlet-style cutoff */
317 gmx_bool bNonbonded; /* true if nonbonded calculations are *not* turned off */
318 struct nonbonded_verlet_t *nbv;
320 /* The wall tables (if used) */
322 t_forcetable **wall_tab;
324 /* The number of charge groups participating in do_force_lowlevel */
326 /* The number of atoms participating in do_force_lowlevel */
328 /* The number of atoms participating in force and constraints */
329 int natoms_force_constr;
330 /* The allocation size of vectors of size natoms_force */
333 /* Twin Range stuff, f_twin has size natoms_force */
337 /* Constraint virial correction for multiple time stepping */
338 tensor vir_twin_constr;
340 /* Forces that should not enter into the virial summation:
341 * PPPM/PME/Ewald/posres
343 gmx_bool bF_NoVirSum;
345 int f_novirsum_nalloc;
346 rvec *f_novirsum_alloc;
347 /* Pointer that points to f_novirsum_alloc when pressure is calcaluted,
348 * points to the normal force vectors wen pressure is not requested.
352 /* Long-range forces and virial for PPPM/PME/Ewald */
353 struct gmx_pme_t *pmedata;
354 int ljpme_combination_rule;
358 /* PME/Ewald stuff */
362 struct gmx_ewald_tab_t *ewald_table;
366 rvec vir_diag_posres;
369 /* Non bonded Parameter lists */
370 int ntype; /* Number of atom types */
373 real *ljpme_c6grid; /* C6-values used on grid in LJPME */
375 /* Energy group pair flags */
378 /* Shell molecular dynamics flexible constraints */
381 /* Generalized born implicit solvent */
383 /* Generalized born stuff */
384 real gb_epsilon_solvent;
385 /* Table data for GB */
387 /* VdW radius for each atomtype (dim is thus ntype) */
389 /* Effective radius (derived from effective volume) for each type */
391 /* Implicit solvent - surface tension for each atomtype */
392 real *atype_surftens;
393 /* Implicit solvent - radius for GB calculation */
394 real *atype_gb_radius;
395 /* Implicit solvent - overlap for HCT model */
397 /* Generalized born interaction data */
400 /* Table scale for GB */
402 /* Table range for GB */
404 /* GB neighborlists (the sr list will contain for each atom all other atoms
405 * (for use in the SA calculation) and the lr list will contain
406 * for each atom all atoms 1-4 or greater (for use in the GB calculation)
412 /* Inverse square root of the Born radii for implicit solvent */
414 /* Derivatives of the potential with respect to the Born radii */
416 /* Derivatives of the Born radii with respect to coordinates */
419 int nalloc_dadx; /* Allocated size of dadx */
421 /* If > 0 signals Test Particle Insertion,
422 * the value is the number of atoms of the molecule to insert
423 * Only the energy difference due to the addition of the last molecule
424 * should be calculated.
428 /* Neighbor searching stuff */
435 /* QM-MM neighborlists */
438 /* Limit for printing large forces, negative is don't print */
441 /* coarse load balancing time measurement */
446 /* parameter needed for AdResS simulation */
448 gmx_bool badress_tf_full_box;
449 real adress_const_wf;
450 real adress_ex_width;
451 real adress_hy_width;
455 int n_adress_tf_grps;
456 int * adress_tf_table_index;
457 int *adress_group_explicit;
458 t_forcetable * atf_tabs;
459 real adress_ex_forcecap;
460 gmx_bool adress_do_hybridpairs;
462 /* User determined parameters, copied from the inputrec */
472 /* Pointer to struct for managing threading of bonded force calculation */
473 struct bonded_threading_t *bonded_threading;
475 /* Ewald correction thread local virial and energy data */
477 ewald_corr_thread_t *ewc_t;
478 /* Ewald charge correction load distribution over the threads */
482 /* Important: Starting with Gromacs-4.6, the values of c6 and c12 in the nbfp array have
483 * been scaled by 6.0 or 12.0 to save flops in the kernels. We have corrected this everywhere
484 * in the code, but beware if you are using these macros externally.
486 #define C6(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))]
487 #define C12(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))+1]
488 #define BHAMC(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))]
489 #define BHAMA(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+1]
490 #define BHAMB(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+2]