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37 #ifndef GMX_MDTYPES_TYPES_FORCEREC_H
38 #define GMX_MDTYPES_TYPES_FORCEREC_H
44 #include "gromacs/math/vectypes.h"
45 #include "gromacs/mdtypes/interaction_const.h"
46 #include "gromacs/mdtypes/md_enums.h"
47 #include "gromacs/utility/basedefinitions.h"
48 #include "gromacs/utility/real.h"
50 /* Abstract type for PME that is defined only in the routine that use them. */
53 struct nonbonded_verlet_t;
54 struct bonded_threading_t;
55 class DispersionCorrection;
65 /* macros for the cginfo data in forcerec
67 * Since the tpx format support max 256 energy groups, we do the same here.
68 * Note that we thus have bits 8-14 still unused.
70 * The maximum cg size in cginfo is 63
71 * because we only have space for 6 bits in cginfo,
72 * this cg size entry is actually only read with domain decomposition.
74 #define SET_CGINFO_GID(cgi, gid) (cgi) = (((cgi) & ~255) | (gid))
75 #define GET_CGINFO_GID(cgi) ( (cgi) & 255)
76 #define SET_CGINFO_FEP(cgi) (cgi) = ((cgi) | (1<<15))
77 #define GET_CGINFO_FEP(cgi) ( (cgi) & (1<<15))
78 #define SET_CGINFO_EXCL_INTER(cgi) (cgi) = ((cgi) | (1<<17))
79 #define GET_CGINFO_EXCL_INTER(cgi) ( (cgi) & (1<<17))
80 #define SET_CGINFO_CONSTR(cgi) (cgi) = ((cgi) | (1<<20))
81 #define GET_CGINFO_CONSTR(cgi) ( (cgi) & (1<<20))
82 #define SET_CGINFO_SETTLE(cgi) (cgi) = ((cgi) | (1<<21))
83 #define GET_CGINFO_SETTLE(cgi) ( (cgi) & (1<<21))
84 /* This bit is only used with bBondComm in the domain decomposition */
85 #define SET_CGINFO_BOND_INTER(cgi) (cgi) = ((cgi) | (1<<22))
86 #define GET_CGINFO_BOND_INTER(cgi) ( (cgi) & (1<<22))
87 #define SET_CGINFO_HAS_VDW(cgi) (cgi) = ((cgi) | (1<<23))
88 #define GET_CGINFO_HAS_VDW(cgi) ( (cgi) & (1<<23))
89 #define SET_CGINFO_HAS_Q(cgi) (cgi) = ((cgi) | (1<<24))
90 #define GET_CGINFO_HAS_Q(cgi) ( (cgi) & (1<<24))
93 /* Value to be used in mdrun for an infinite cut-off.
94 * Since we need to compare with the cut-off squared,
95 * this value should be slighlty smaller than sqrt(GMX_FLOAT_MAX).
97 #define GMX_CUTOFF_INF 1E+18
99 /* enums for the neighborlist type */
101 enbvdwNONE, enbvdwLJ, enbvdwBHAM, enbvdwTAB, enbvdwNR
113 /* Forward declaration of type for managing Ewald tables */
114 struct gmx_ewald_tab_t;
116 struct ewald_corr_thread_t;
118 struct t_forcerec { // NOLINT (clang-analyzer-optin.performance.Padding)
119 struct interaction_const_t *ic = nullptr;
123 //! Tells whether atoms inside a molecule can be in different periodic images,
124 // i.e. whether we need to take into account PBC when computing distances inside molecules.
125 // This determines whether PBC must be considered for e.g. bonded interactions.
126 gmx_bool bMolPBC = FALSE;
128 rvec posres_com = { 0 };
129 rvec posres_comB = { 0 };
131 gmx_bool use_simd_kernels = FALSE;
133 /* Interaction for calculated in kernels. In many cases this is similar to
134 * the electrostatics settings in the inputrecord, but the difference is that
135 * these variables always specify the actual interaction in the kernel - if
136 * we are tabulating reaction-field the inputrec will say reaction-field, but
137 * the kernel interaction will say cubic-spline-table. To be safe we also
138 * have a kernel-specific setting for the modifiers - if the interaction is
139 * tabulated we already included the inputrec modification there, so the kernel
140 * modification setting will say 'none' in that case.
142 int nbkernel_elec_interaction = 0;
143 int nbkernel_vdw_interaction = 0;
144 int nbkernel_elec_modifier = 0;
145 int nbkernel_vdw_modifier = 0;
148 * Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
152 /* Charge sum and dipole for topology A/B ([0]/[1]) for Ewald corrections */
153 double qsum[2] = { 0 };
154 double q2sum[2] = { 0 };
155 double c6sum[2] = { 0 };
156 rvec mu_tot[2] = { { 0 } };
158 /* Dispersion correction stuff */
159 std::unique_ptr<DispersionCorrection> dispersionCorrection;
165 gmx_bool bcoultab = FALSE;
166 gmx_bool bvdwtab = FALSE;
168 t_forcetable *pairsTable = nullptr; /* for 1-4 interactions, [pairs] and [pairs_nb] */
172 real sc_alphavdw = 0;
173 real sc_alphacoul = 0;
176 real sc_sigma6_def = 0;
177 real sc_sigma6_min = 0;
179 /* Information about atom properties for the molecule blocks in the system */
180 struct cginfo_mb_t *cginfo_mb = nullptr;
181 /* Information about atom properties for local and non-local atoms */
182 std::vector<int> cginfo;
184 rvec *shift_vec = nullptr;
186 int cutoff_scheme = 0; /* group- or Verlet-style cutoff */
187 gmx_bool bNonbonded = FALSE; /* true if nonbonded calculations are *not* turned off */
189 /* The Nbnxm Verlet non-bonded machinery */
190 std::unique_ptr<nonbonded_verlet_t> nbv;
192 /* The wall tables (if used) */
194 t_forcetable ***wall_tab = nullptr;
196 /* The number of atoms participating in do_force_lowlevel */
197 int natoms_force = 0;
198 /* The number of atoms participating in force and constraints */
199 int natoms_force_constr = 0;
200 /* The allocation size of vectors of size natoms_force */
201 int nalloc_force = 0;
203 /* Forces that should not enter into the coord x force virial summation:
204 * PPPM/PME/Ewald/posres/ForceProviders
206 /* True when we have contributions that are directly added to the virial */
207 bool haveDirectVirialContributions = false;
208 /* Force buffer for force computation with direct virial contributions */
209 std::vector<gmx::RVec> forceBufferForDirectVirialContributions;
211 /* Data for PPPM/PME/Ewald */
212 struct gmx_pme_t *pmedata = nullptr;
213 int ljpme_combination_rule = 0;
215 /* PME/Ewald stuff */
216 struct gmx_ewald_tab_t *ewald_table = nullptr;
218 /* Shift force array for computing the virial, size SHIFTS */
219 std::vector<gmx::RVec> shiftForces;
221 /* Non bonded Parameter lists */
222 int ntype = 0; /* Number of atom types */
223 gmx_bool bBHAM = FALSE;
224 real *nbfp = nullptr;
225 real *ljpme_c6grid = nullptr; /* C6-values used on grid in LJPME */
227 /* Energy group pair flags */
228 int *egp_flags = nullptr;
230 /* Shell molecular dynamics flexible constraints */
231 real fc_stepsize = 0;
233 /* If > 0 signals Test Particle Insertion,
234 * the value is the number of atoms of the molecule to insert
235 * Only the energy difference due to the addition of the last molecule
236 * should be calculated.
241 gmx_bool bQMMM = FALSE;
242 struct t_QMMMrec *qr = nullptr;
244 /* QM-MM neighborlists */
245 struct t_nblist *QMMMlist = nullptr;
247 /* Limit for printing large forces, negative is don't print */
248 real print_force = 0;
250 /* User determined parameters, copied from the inputrec */
260 /* Pointer to struct for managing threading of bonded force calculation */
261 struct bonded_threading_t *bondedThreading = nullptr;
263 /* TODO: Replace the pointer by an object once we got rid of C */
264 gmx::GpuBonded *gpuBonded = nullptr;
266 /* Ewald correction thread local virial and energy data */
268 struct ewald_corr_thread_t *ewc_t = nullptr;
270 gmx::ForceProviders *forceProviders = nullptr;
273 /* Important: Starting with Gromacs-4.6, the values of c6 and c12 in the nbfp array have
274 * been scaled by 6.0 or 12.0 to save flops in the kernels. We have corrected this everywhere
275 * in the code, but beware if you are using these macros externally.
277 #define C6(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))]
278 #define C12(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))+1]
279 #define BHAMC(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))]
280 #define BHAMA(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+1]
281 #define BHAMB(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+2]