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38 #ifndef GMX_MDTYPES_TYPES_FORCEREC_H
39 #define GMX_MDTYPES_TYPES_FORCEREC_H
45 #include "gromacs/math/vectypes.h"
46 #include "gromacs/mdtypes/md_enums.h"
47 #include "gromacs/pbcutil/pbc.h"
48 #include "gromacs/utility/arrayref.h"
49 #include "gromacs/utility/basedefinitions.h"
50 #include "gromacs/utility/real.h"
52 /* Abstract type for PME that is defined only in the routine that use them. */
54 struct nonbonded_verlet_t;
55 struct bonded_threading_t;
57 class DispersionCorrection;
64 class DeviceStreamManager;
67 class StatePropagatorDataGpu;
69 class WholeMoleculeTransform;
72 /* macros for the cginfo data in forcerec
74 * Since the tpx format support max 256 energy groups, we do the same here.
75 * Note that we thus have bits 8-14 still unused.
77 * The maximum cg size in cginfo is 63
78 * because we only have space for 6 bits in cginfo,
79 * this cg size entry is actually only read with domain decomposition.
81 #define SET_CGINFO_GID(cgi, gid) (cgi) = (((cgi) & ~255) | (gid))
82 #define GET_CGINFO_GID(cgi) ((cgi)&255)
83 #define SET_CGINFO_FEP(cgi) (cgi) = ((cgi) | (1 << 15))
84 #define GET_CGINFO_FEP(cgi) ((cgi) & (1 << 15))
85 #define SET_CGINFO_EXCL_INTER(cgi) (cgi) = ((cgi) | (1 << 17))
86 #define GET_CGINFO_EXCL_INTER(cgi) ((cgi) & (1 << 17))
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))
100 /* Value to be used in mdrun for an infinite cut-off.
101 * Since we need to compare with the cut-off squared,
102 * this value should be slighlty smaller than sqrt(GMX_FLOAT_MAX).
104 #define GMX_CUTOFF_INF 1E+18
106 /* enums for the neighborlist type */
121 std::vector<int> cginfo;
125 /* Forward declaration of type for managing Ewald tables */
126 struct gmx_ewald_tab_t;
128 struct ewald_corr_thread_t;
130 /*! \brief Helper force buffers for ForceOutputs
132 * This class stores intermediate force buffers that are used
133 * internally in the force calculation and which are reduced into
134 * the output force buffer passed to the force calculation.
136 class ForceHelperBuffers
139 /*! \brief Constructs helper buffers
141 * When the forces that will be accumulated with help of these buffers
142 * have direct virial contributions, set the parameter to true, so
143 * an extra force buffer is available for these forces to enable
144 * correct virial computation.
146 ForceHelperBuffers(bool haveDirectVirialContributions);
148 //! Returns whether we have a direct virial contribution force buffer
149 bool haveDirectVirialContributions() const { return haveDirectVirialContributions_; }
151 //! Returns the buffer for direct virial contributions
152 gmx::ArrayRef<gmx::RVec> forceBufferForDirectVirialContributions()
154 GMX_ASSERT(haveDirectVirialContributions_, "Buffer can only be requested when present");
155 return forceBufferForDirectVirialContributions_;
158 //! Returns the buffer for shift forces, size SHIFTS
159 gmx::ArrayRef<gmx::RVec> shiftForces() { return shiftForces_; }
161 //! Resizes the direct virial contribution buffer, when present
162 void resize(int numAtoms);
165 //! True when we have contributions that are directly added to the virial
166 bool haveDirectVirialContributions_ = false;
167 //! Force buffer for force computation with direct virial contributions
168 std::vector<gmx::RVec> forceBufferForDirectVirialContributions_;
169 //! Shift force array for computing the virial, size SHIFTS
170 std::vector<gmx::RVec> shiftForces_;
174 { // NOLINT (clang-analyzer-optin.performance.Padding)
175 // Declare an explicit constructor and destructor, so they can be
176 // implemented in a single source file, so that not every source
177 // file that includes this one needs to understand how to find the
178 // destructors of the objects pointed to by unique_ptr members.
182 struct interaction_const_t* ic = nullptr;
185 PbcType pbcType = PbcType::Xyz;
186 //! Tells whether atoms inside a molecule can be in different periodic images,
187 // i.e. whether we need to take into account PBC when computing distances inside molecules.
188 // This determines whether PBC must be considered for e.g. bonded interactions.
189 gmx_bool bMolPBC = FALSE;
191 rvec posres_com = { 0 };
192 rvec posres_comB = { 0 };
194 gmx_bool use_simd_kernels = FALSE;
196 /* Interaction for calculated in kernels. In many cases this is similar to
197 * the electrostatics settings in the inputrecord, but the difference is that
198 * these variables always specify the actual interaction in the kernel - if
199 * we are tabulating reaction-field the inputrec will say reaction-field, but
200 * the kernel interaction will say cubic-spline-table. To be safe we also
201 * have a kernel-specific setting for the modifiers - if the interaction is
202 * tabulated we already included the inputrec modification there, so the kernel
203 * modification setting will say 'none' in that case.
205 int nbkernel_elec_interaction = 0;
206 int nbkernel_vdw_interaction = 0;
207 int nbkernel_elec_modifier = 0;
208 int nbkernel_vdw_modifier = 0;
211 * Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
215 /* Charge sum for topology A/B ([0]/[1]) for Ewald corrections */
216 double qsum[2] = { 0 };
217 double q2sum[2] = { 0 };
218 double c6sum[2] = { 0 };
220 /* Dispersion correction stuff */
221 std::unique_ptr<DispersionCorrection> dispersionCorrection;
227 gmx_bool bcoultab = FALSE;
228 gmx_bool bvdwtab = FALSE;
230 t_forcetable* pairsTable = nullptr; /* for 1-4 interactions, [pairs] and [pairs_nb] */
235 /* Information about atom properties for the molecule blocks in the system */
236 std::vector<cginfo_mb_t> cginfo_mb;
237 /* Information about atom properties for local and non-local atoms */
238 std::vector<int> cginfo;
240 rvec* shift_vec = nullptr;
242 std::unique_ptr<gmx::WholeMoleculeTransform> wholeMoleculeTransform;
244 int cutoff_scheme = 0; /* group- or Verlet-style cutoff */
245 gmx_bool bNonbonded = FALSE; /* true if nonbonded calculations are *not* turned off */
247 /* The Nbnxm Verlet non-bonded machinery */
248 std::unique_ptr<nonbonded_verlet_t> nbv;
250 /* The wall tables (if used) */
252 t_forcetable*** wall_tab = nullptr;
254 /* The number of atoms participating in do_force_lowlevel */
255 int natoms_force = 0;
256 /* The number of atoms participating in force calculation and constraints */
257 int natoms_force_constr = 0;
259 /* Helper buffer for ForceOutputs */
260 std::unique_ptr<ForceHelperBuffers> forceHelperBuffers;
262 /* Data for PPPM/PME/Ewald */
263 struct gmx_pme_t* pmedata = nullptr;
264 int ljpme_combination_rule = 0;
266 /* PME/Ewald stuff */
267 struct gmx_ewald_tab_t* ewald_table = nullptr;
269 /* Non bonded Parameter lists */
270 int ntype = 0; /* Number of atom types */
271 gmx_bool bBHAM = FALSE;
272 std::vector<real> nbfp;
273 real* ljpme_c6grid = nullptr; /* C6-values used on grid in LJPME */
275 /* Energy group pair flags */
276 int* egp_flags = nullptr;
278 /* Shell molecular dynamics flexible constraints */
279 real fc_stepsize = 0;
281 /* If > 0 signals Test Particle Insertion,
282 * the value is the number of atoms of the molecule to insert
283 * Only the energy difference due to the addition of the last molecule
284 * should be calculated.
288 /* Limit for printing large forces, negative is don't print */
289 real print_force = 0;
291 /* User determined parameters, copied from the inputrec */
301 /* The listed forces calculation data */
302 std::unique_ptr<ListedForces> listedForces;
304 /* TODO: Replace the pointer by an object once we got rid of C */
305 gmx::GpuBonded* gpuBonded = nullptr;
307 /* Ewald correction thread local virial and energy data */
309 struct ewald_corr_thread_t* ewc_t = nullptr;
311 gmx::ForceProviders* forceProviders = nullptr;
313 // The stateGpu object is created in runner, forcerec just keeps the copy of the pointer.
314 // TODO: This is not supposed to be here. StatePropagatorDataGpu should be a part of
315 // general StatePropagatorData object that is passed around
316 gmx::StatePropagatorDataGpu* stateGpu = nullptr;
317 // TODO: Should not be here. This is here only to pass the pointer around.
318 gmx::DeviceStreamManager* deviceStreamManager = nullptr;
320 //! GPU device context
321 DeviceContext* deviceContext = nullptr;
323 /* For PME-PP GPU communication */
324 std::unique_ptr<gmx::PmePpCommGpu> pmePpCommGpu;
327 /* Important: Starting with Gromacs-4.6, the values of c6 and c12 in the nbfp array have
328 * been scaled by 6.0 or 12.0 to save flops in the kernels. We have corrected this everywhere
329 * in the code, but beware if you are using these macros externally.
331 #define C6(nbfp, ntp, ai, aj) (nbfp)[2 * ((ntp) * (ai) + (aj))]
332 #define C12(nbfp, ntp, ai, aj) (nbfp)[2 * ((ntp) * (ai) + (aj)) + 1]
333 #define BHAMC(nbfp, ntp, ai, aj) (nbfp)[3 * ((ntp) * (ai) + (aj))]
334 #define BHAMA(nbfp, ntp, ai, aj) (nbfp)[3 * ((ntp) * (ai) + (aj)) + 1]
335 #define BHAMB(nbfp, ntp, ai, aj) (nbfp)[3 * ((ntp) * (ai) + (aj)) + 2]