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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"
54 /* Abstract type for PME that is defined only in the routine that use them. */
56 struct nonbonded_verlet_t;
57 struct bonded_threading_t;
59 class DispersionCorrection;
67 class DeviceStreamManager;
69 class GpuForceReduction;
71 class StatePropagatorDataGpu;
73 class WholeMoleculeTransform;
76 /* macros for the cginfo data in forcerec
78 * Since the tpx format support max 256 energy groups, we do the same here.
79 * Note that we thus have bits 8-14 still unused.
81 * The maximum cg size in cginfo is 63
82 * because we only have space for 6 bits in cginfo,
83 * this cg size entry is actually only read with domain decomposition.
85 #define SET_CGINFO_GID(cgi, gid) (cgi) = (((cgi) & ~255) | (gid))
86 #define GET_CGINFO_GID(cgi) ((cgi)&255)
87 #define SET_CGINFO_FEP(cgi) (cgi) = ((cgi) | (1 << 15))
88 #define GET_CGINFO_FEP(cgi) ((cgi) & (1 << 15))
89 #define SET_CGINFO_EXCL_INTER(cgi) (cgi) = ((cgi) | (1 << 17))
90 #define GET_CGINFO_EXCL_INTER(cgi) ((cgi) & (1 << 17))
91 #define SET_CGINFO_CONSTR(cgi) (cgi) = ((cgi) | (1 << 20))
92 #define GET_CGINFO_CONSTR(cgi) ((cgi) & (1 << 20))
93 #define SET_CGINFO_SETTLE(cgi) (cgi) = ((cgi) | (1 << 21))
94 #define GET_CGINFO_SETTLE(cgi) ((cgi) & (1 << 21))
95 /* This bit is only used with bBondComm in the domain decomposition */
96 #define SET_CGINFO_BOND_INTER(cgi) (cgi) = ((cgi) | (1 << 22))
97 #define GET_CGINFO_BOND_INTER(cgi) ((cgi) & (1 << 22))
98 #define SET_CGINFO_HAS_VDW(cgi) (cgi) = ((cgi) | (1 << 23))
99 #define GET_CGINFO_HAS_VDW(cgi) ((cgi) & (1 << 23))
100 #define SET_CGINFO_HAS_Q(cgi) (cgi) = ((cgi) | (1 << 24))
101 #define GET_CGINFO_HAS_Q(cgi) ((cgi) & (1 << 24))
104 /* Value to be used in mdrun for an infinite cut-off.
105 * Since we need to compare with the cut-off squared,
106 * this value should be slighlty smaller than sqrt(GMX_FLOAT_MAX).
108 #define GMX_CUTOFF_INF 1E+18
110 /* enums for the neighborlist type */
125 std::vector<int> cginfo;
129 /* Forward declaration of type for managing Ewald tables */
130 struct gmx_ewald_tab_t;
132 struct ewald_corr_thread_t;
134 /*! \brief Helper force buffers for ForceOutputs
136 * This class stores intermediate force buffers that are used
137 * internally in the force calculation and which are reduced into
138 * the output force buffer passed to the force calculation.
140 class ForceHelperBuffers
143 /*! \brief Constructs helper buffers
145 * When the forces that will be accumulated with help of these buffers
146 * have direct virial contributions, set the parameter to true, so
147 * an extra force buffer is available for these forces to enable
148 * correct virial computation.
150 ForceHelperBuffers(bool haveDirectVirialContributions);
152 //! Returns whether we have a direct virial contribution force buffer
153 bool haveDirectVirialContributions() const { return haveDirectVirialContributions_; }
155 //! Returns the buffer for direct virial contributions
156 gmx::ArrayRef<gmx::RVec> forceBufferForDirectVirialContributions()
158 GMX_ASSERT(haveDirectVirialContributions_, "Buffer can only be requested when present");
159 return forceBufferForDirectVirialContributions_;
162 //! Returns the buffer for shift forces, size SHIFTS
163 gmx::ArrayRef<gmx::RVec> shiftForces() { return shiftForces_; }
165 //! Resizes the direct virial contribution buffer, when present
166 void resize(int numAtoms);
169 //! True when we have contributions that are directly added to the virial
170 bool haveDirectVirialContributions_ = false;
171 //! Force buffer for force computation with direct virial contributions
172 std::vector<gmx::RVec> forceBufferForDirectVirialContributions_;
173 //! Shift force array for computing the virial, size SHIFTS
174 std::vector<gmx::RVec> shiftForces_;
178 { // NOLINT (clang-analyzer-optin.performance.Padding)
179 // Declare an explicit constructor and destructor, so they can be
180 // implemented in a single source file, so that not every source
181 // file that includes this one needs to understand how to find the
182 // destructors of the objects pointed to by unique_ptr members.
186 struct interaction_const_t* ic = nullptr;
189 PbcType pbcType = PbcType::Xyz;
190 //! Tells whether atoms inside a molecule can be in different periodic images,
191 // i.e. whether we need to take into account PBC when computing distances inside molecules.
192 // This determines whether PBC must be considered for e.g. bonded interactions.
193 gmx_bool bMolPBC = FALSE;
195 rvec posres_com = { 0 };
196 rvec posres_comB = { 0 };
198 gmx_bool use_simd_kernels = FALSE;
200 /* Interaction for calculated in kernels. In many cases this is similar to
201 * the electrostatics settings in the inputrecord, but the difference is that
202 * these variables always specify the actual interaction in the kernel - if
203 * we are tabulating reaction-field the inputrec will say reaction-field, but
204 * the kernel interaction will say cubic-spline-table. To be safe we also
205 * have a kernel-specific setting for the modifiers - if the interaction is
206 * tabulated we already included the inputrec modification there, so the kernel
207 * modification setting will say 'none' in that case.
209 int nbkernel_elec_interaction = 0;
210 int nbkernel_vdw_interaction = 0;
211 int nbkernel_elec_modifier = 0;
212 int nbkernel_vdw_modifier = 0;
215 * Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
219 /* Charge sum for topology A/B ([0]/[1]) for Ewald corrections */
220 double qsum[2] = { 0 };
221 double q2sum[2] = { 0 };
222 double c6sum[2] = { 0 };
224 /* Dispersion correction stuff */
225 std::unique_ptr<DispersionCorrection> dispersionCorrection;
231 gmx_bool bcoultab = FALSE;
232 gmx_bool bvdwtab = FALSE;
234 std::unique_ptr<t_forcetable> pairsTable; /* for 1-4 interactions, [pairs] and [pairs_nb] */
239 /* Information about atom properties for the molecule blocks in the system */
240 std::vector<cginfo_mb_t> cginfo_mb;
241 /* Information about atom properties for local and non-local atoms */
242 std::vector<int> cginfo;
244 rvec* shift_vec = nullptr;
246 std::unique_ptr<gmx::WholeMoleculeTransform> wholeMoleculeTransform;
248 /* The Nbnxm Verlet non-bonded machinery */
249 std::unique_ptr<nonbonded_verlet_t> nbv;
251 /* The wall tables (if used) */
253 std::vector<std::vector<std::unique_ptr<t_forcetable>>> wall_tab;
255 /* The number of atoms participating in do_force_lowlevel */
256 int natoms_force = 0;
257 /* The number of atoms participating in force calculation and constraints */
258 int natoms_force_constr = 0;
260 /* List of helper buffers for ForceOutputs, one for each time step with MTS */
261 std::vector<ForceHelperBuffers> forceHelperBuffers;
263 /* Data for PPPM/PME/Ewald */
264 struct gmx_pme_t* pmedata = nullptr;
265 int ljpme_combination_rule = 0;
267 /* PME/Ewald stuff */
268 struct gmx_ewald_tab_t* ewald_table = nullptr;
270 /* Non bonded Parameter lists */
271 int ntype = 0; /* Number of atom types */
272 gmx_bool bBHAM = FALSE;
273 std::vector<real> nbfp;
274 real* ljpme_c6grid = nullptr; /* C6-values used on grid in LJPME */
276 /* Energy group pair flags */
277 int* egp_flags = nullptr;
279 /* Shell molecular dynamics flexible constraints */
280 real fc_stepsize = 0;
282 /* If > 0 signals Test Particle Insertion,
283 * the value is the number of atoms of the molecule to insert
284 * Only the energy difference due to the addition of the last molecule
285 * should be calculated.
289 /* Limit for printing large forces, negative is don't print */
290 real print_force = 0;
292 /* User determined parameters, copied from the inputrec */
302 /* Tells whether we use multiple time stepping, computing some forces less frequently */
305 /* Data for special listed force calculations */
306 std::unique_ptr<t_fcdata> fcdata;
308 // The listed forces calculation data, 1 entry or multiple entries with multiple time stepping
309 std::vector<ListedForces> listedForces;
311 /* TODO: Replace the pointer by an object once we got rid of C */
312 gmx::GpuBonded* gpuBonded = nullptr;
314 /* Ewald correction thread local virial and energy data */
316 struct ewald_corr_thread_t* ewc_t = nullptr;
318 gmx::ForceProviders* forceProviders = nullptr;
320 // The stateGpu object is created in runner, forcerec just keeps the copy of the pointer.
321 // TODO: This is not supposed to be here. StatePropagatorDataGpu should be a part of
322 // general StatePropagatorData object that is passed around
323 gmx::StatePropagatorDataGpu* stateGpu = nullptr;
324 // TODO: Should not be here. This is here only to pass the pointer around.
325 gmx::DeviceStreamManager* deviceStreamManager = nullptr;
327 //! GPU device context
328 DeviceContext* deviceContext = nullptr;
330 /* For PME-PP GPU communication */
331 std::unique_ptr<gmx::PmePpCommGpu> pmePpCommGpu;
333 /* For GPU force reduction (on both local and non-local atoms) */
334 gmx::EnumerationArray<gmx::AtomLocality, std::unique_ptr<gmx::GpuForceReduction>> gpuForceReduction;
337 /* Important: Starting with Gromacs-4.6, the values of c6 and c12 in the nbfp array have
338 * been scaled by 6.0 or 12.0 to save flops in the kernels. We have corrected this everywhere
339 * in the code, but beware if you are using these macros externally.
341 #define C6(nbfp, ntp, ai, aj) (nbfp)[2 * ((ntp) * (ai) + (aj))]
342 #define C12(nbfp, ntp, ai, aj) (nbfp)[2 * ((ntp) * (ai) + (aj)) + 1]
343 #define BHAMC(nbfp, ntp, ai, aj) (nbfp)[3 * ((ntp) * (ai) + (aj))]
344 #define BHAMA(nbfp, ntp, ai, aj) (nbfp)[3 * ((ntp) * (ai) + (aj)) + 1]
345 #define BHAMB(nbfp, ntp, ai, aj) (nbfp)[3 * ((ntp) * (ai) + (aj)) + 2]