2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
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 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;
57 class DispersionCorrection;
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.
75 #define SET_CGINFO_GID(cgi, gid) (cgi) = (((cgi) & ~255) | (gid))
76 #define GET_CGINFO_GID(cgi) ( (cgi) & 255)
77 #define SET_CGINFO_FEP(cgi) (cgi) = ((cgi) | (1<<15))
78 #define GET_CGINFO_FEP(cgi) ( (cgi) & (1<<15))
79 #define SET_CGINFO_EXCL_INTRA(cgi) (cgi) = ((cgi) | (1<<16))
80 #define GET_CGINFO_EXCL_INTRA(cgi) ( (cgi) & (1<<16))
81 #define SET_CGINFO_EXCL_INTER(cgi) (cgi) = ((cgi) | (1<<17))
82 #define GET_CGINFO_EXCL_INTER(cgi) ( (cgi) & (1<<17))
83 #define SET_CGINFO_CONSTR(cgi) (cgi) = ((cgi) | (1<<20))
84 #define GET_CGINFO_CONSTR(cgi) ( (cgi) & (1<<20))
85 #define SET_CGINFO_SETTLE(cgi) (cgi) = ((cgi) | (1<<21))
86 #define GET_CGINFO_SETTLE(cgi) ( (cgi) & (1<<21))
87 /* This bit is only used with bBondComm in the domain decomposition */
88 #define SET_CGINFO_BOND_INTER(cgi) (cgi) = ((cgi) | (1<<22))
89 #define GET_CGINFO_BOND_INTER(cgi) ( (cgi) & (1<<22))
90 #define SET_CGINFO_HAS_VDW(cgi) (cgi) = ((cgi) | (1<<23))
91 #define GET_CGINFO_HAS_VDW(cgi) ( (cgi) & (1<<23))
92 #define SET_CGINFO_HAS_Q(cgi) (cgi) = ((cgi) | (1<<24))
93 #define GET_CGINFO_HAS_Q(cgi) ( (cgi) & (1<<24))
96 /* Value to be used in mdrun for an infinite cut-off.
97 * Since we need to compare with the cut-off squared,
98 * this value should be slighlty smaller than sqrt(GMX_FLOAT_MAX).
100 #define GMX_CUTOFF_INF 1E+18
102 /* enums for the neighborlist type */
104 enbvdwNONE, enbvdwLJ, enbvdwBHAM, enbvdwTAB, enbvdwNR
116 /* Forward declaration of type for managing Ewald tables */
117 struct gmx_ewald_tab_t;
119 struct ewald_corr_thread_t;
121 struct t_forcerec { // NOLINT (clang-analyzer-optin.performance.Padding)
122 struct interaction_const_t *ic = nullptr;
126 //! Tells whether atoms inside a molecule can be in different periodic images,
127 // i.e. whether we need to take into account PBC when computing distances inside molecules.
128 // This determines whether PBC must be considered for e.g. bonded interactions.
129 gmx_bool bMolPBC = FALSE;
131 rvec posres_com = { 0 };
132 rvec posres_comB = { 0 };
134 gmx_bool use_simd_kernels = FALSE;
136 /* Interaction for calculated in kernels. In many cases this is similar to
137 * the electrostatics settings in the inputrecord, but the difference is that
138 * these variables always specify the actual interaction in the kernel - if
139 * we are tabulating reaction-field the inputrec will say reaction-field, but
140 * the kernel interaction will say cubic-spline-table. To be safe we also
141 * have a kernel-specific setting for the modifiers - if the interaction is
142 * tabulated we already included the inputrec modification there, so the kernel
143 * modification setting will say 'none' in that case.
145 int nbkernel_elec_interaction = 0;
146 int nbkernel_vdw_interaction = 0;
147 int nbkernel_elec_modifier = 0;
148 int nbkernel_vdw_modifier = 0;
151 * Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
155 /* Charge sum and dipole for topology A/B ([0]/[1]) for Ewald corrections */
156 double qsum[2] = { 0 };
157 double q2sum[2] = { 0 };
158 double c6sum[2] = { 0 };
159 rvec mu_tot[2] = { { 0 } };
161 /* Dispersion correction stuff */
162 std::unique_ptr<DispersionCorrection> dispersionCorrection;
168 gmx_bool bcoultab = FALSE;
169 gmx_bool bvdwtab = FALSE;
171 t_forcetable *pairsTable = nullptr; /* for 1-4 interactions, [pairs] and [pairs_nb] */
175 real sc_alphavdw = 0;
176 real sc_alphacoul = 0;
179 real sc_sigma6_def = 0;
180 real sc_sigma6_min = 0;
185 /* solvent_opt contains the enum for the most common solvent
186 * in the system, which will be optimized.
187 * It can be set to esolNO to disable all water optimization */
190 gmx_bool bExcl_IntraCGAll_InterCGNone = FALSE;
191 struct cginfo_mb_t *cginfo_mb = nullptr;
192 std::vector<int> cginfo;
193 rvec *shift_vec = nullptr;
195 int cutoff_scheme = 0; /* group- or Verlet-style cutoff */
196 gmx_bool bNonbonded = FALSE; /* true if nonbonded calculations are *not* turned off */
198 /* The Nbnxm Verlet non-bonded machinery */
199 std::unique_ptr<nonbonded_verlet_t> nbv;
201 /* The wall tables (if used) */
203 t_forcetable ***wall_tab = nullptr;
205 /* The number of charge groups participating in do_force_lowlevel */
207 /* The number of atoms participating in do_force_lowlevel */
208 int natoms_force = 0;
209 /* The number of atoms participating in force and constraints */
210 int natoms_force_constr = 0;
211 /* The allocation size of vectors of size natoms_force */
212 int nalloc_force = 0;
214 /* Forces that should not enter into the coord x force virial summation:
215 * PPPM/PME/Ewald/posres/ForceProviders
217 /* True when we have contributions that are directly added to the virial */
218 bool haveDirectVirialContributions = false;
219 /* Force buffer for force computation with direct virial contributions */
220 std::vector<gmx::RVec> forceBufferForDirectVirialContributions;
222 /* Data for PPPM/PME/Ewald */
223 struct gmx_pme_t *pmedata = nullptr;
224 int ljpme_combination_rule = 0;
226 /* PME/Ewald stuff */
227 struct gmx_ewald_tab_t *ewald_table = nullptr;
229 /* Shift force array for computing the virial, size SHIFTS */
230 std::vector<gmx::RVec> shiftForces;
232 /* Non bonded Parameter lists */
233 int ntype = 0; /* Number of atom types */
234 gmx_bool bBHAM = FALSE;
235 real *nbfp = nullptr;
236 real *ljpme_c6grid = nullptr; /* C6-values used on grid in LJPME */
238 /* Energy group pair flags */
239 int *egp_flags = nullptr;
241 /* Shell molecular dynamics flexible constraints */
242 real fc_stepsize = 0;
244 /* If > 0 signals Test Particle Insertion,
245 * the value is the number of atoms of the molecule to insert
246 * Only the energy difference due to the addition of the last molecule
247 * should be calculated.
252 gmx_bool bQMMM = FALSE;
253 struct t_QMMMrec *qr = nullptr;
255 /* QM-MM neighborlists */
256 struct t_nblist *QMMMlist = nullptr;
258 /* Limit for printing large forces, negative is don't print */
259 real print_force = 0;
261 /* User determined parameters, copied from the inputrec */
271 /* Pointer to struct for managing threading of bonded force calculation */
272 struct bonded_threading_t *bondedThreading = nullptr;
274 /* TODO: Replace the pointer by an object once we got rid of C */
275 gmx::GpuBonded *gpuBonded = nullptr;
277 /* Ewald correction thread local virial and energy data */
279 struct ewald_corr_thread_t *ewc_t = nullptr;
281 struct ForceProviders *forceProviders = nullptr;
284 /* Important: Starting with Gromacs-4.6, the values of c6 and c12 in the nbfp array have
285 * been scaled by 6.0 or 12.0 to save flops in the kernels. We have corrected this everywhere
286 * in the code, but beware if you are using these macros externally.
288 #define C6(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))]
289 #define C12(nbfp, ntp, ai, aj) (nbfp)[2*((ntp)*(ai)+(aj))+1]
290 #define BHAMC(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))]
291 #define BHAMA(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+1]
292 #define BHAMB(nbfp, ntp, ai, aj) (nbfp)[3*((ntp)*(ai)+(aj))+2]