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37 #ifndef GMX_MDLIB_VSITE_H
38 #define GMX_MDLIB_VSITE_H
42 #include "gromacs/math/vectypes.h"
43 #include "gromacs/pbcutil/ishift.h"
44 #include "gromacs/topology/idef.h"
45 #include "gromacs/utility/arrayref.h"
46 #include "gromacs/utility/basedefinitions.h"
47 #include "gromacs/utility/real.h"
49 struct gmx_localtop_t;
61 class RangePartitioning;
64 /* The start and end values of for the vsite indices in the ftype enum.
65 * The validity of these values is checked in init_vsite.
66 * This is used to avoid loops over all ftypes just to get the vsite entries.
67 * (We should replace the fixed ilist array by only the used entries.)
69 static constexpr int c_ftypeVsiteStart = F_VSITE2;
70 static constexpr int c_ftypeVsiteEnd = F_VSITEN + 1;
72 /* Type for storing PBC atom information for all vsite types in the system */
73 typedef std::array<std::vector<int>, c_ftypeVsiteEnd - c_ftypeVsiteStart> VsitePbc;
75 /* Data for handling vsites, needed with OpenMP threading or with charge-groups and PBC */
82 /* The number of vsites that cross update groups, when =0 no PBC treatment is needed */
83 int numInterUpdategroupVsites;
84 int nthreads; /* Number of threads used for vsites */
85 std::vector<std::unique_ptr<VsiteThread>> tData; /* Thread local vsites and work structs */
86 std::vector<int> taskIndex; /* Work array */
87 bool useDomdec; /* Tells whether we use domain decomposition with more than 1 DD rank */
90 /*! \brief Create positions of vsite atoms based for the local system
92 * \param[in] vsite The vsite struct, when nullptr is passed, no MPI and no multi-threading
93 * is used \param[in,out] x The coordinates \param[in] dt The time step \param[in,out]
94 * v When != nullptr, velocities for vsites are set as displacement/dt \param[in] ip
95 * Interaction parameters \param[in] ilist The interaction list \param[in] ePBC The
96 * type of periodic boundary conditions \param[in] bMolPBC When true, molecules are broken over
97 * PBC \param[in] cr The communication record \param[in] box The box
99 void construct_vsites(const gmx_vsite_t* vsite,
103 const t_iparams ip[],
104 const t_ilist ilist[],
110 /*! \brief Create positions of vsite atoms for the whole system assuming all molecules are wholex
112 * \param[in] mtop The global topology
113 * \param[in,out] x The global coordinates
115 void constructVsitesGlobal(const gmx_mtop_t& mtop, gmx::ArrayRef<gmx::RVec> x);
117 void spread_vsite_f(const gmx_vsite_t* vsite,
130 gmx_wallcycle* wcycle);
131 /* Spread the force operating on the vsite atoms on the surrounding atoms.
132 * If fshift!=NULL also update the shift forces.
133 * If VirCorr=TRUE add the virial correction for non-linear vsite constructs
134 * to vir. This correction is required when the virial is not calculated
135 * afterwards from the particle position and forces, but in a different way,
136 * as for instance for the PME mesh contribution.
139 /* Return the number of non-linear virtual site constructions in the system */
140 int countNonlinearVsites(const gmx_mtop_t& mtop);
142 /* Return the number of virtual sites that cross update groups
144 * \param[in] mtop The global topology
145 * \param[in] updateGroupingPerMoleculetype Update grouping per molecule type, pass empty when not using update groups
147 int countInterUpdategroupVsites(const gmx_mtop_t& mtop,
148 gmx::ArrayRef<const gmx::RangePartitioning> updateGroupingPerMoleculetype);
150 /* Initialize the virtual site struct,
152 * \param[in] mtop The global topology
153 * \param[in] cr The communication record
154 * \returns A valid vsite struct or nullptr when there are no virtual sites
156 std::unique_ptr<gmx_vsite_t> initVsite(const gmx_mtop_t& mtop, const t_commrec* cr);
158 void split_vsites_over_threads(const t_ilist* ilist,
160 const t_mdatoms* mdatoms,
162 /* Divide the vsite work-load over the threads.
163 * Should be called at the end of the domain decomposition.
166 void set_vsite_top(gmx_vsite_t* vsite, const gmx_localtop_t* top, const t_mdatoms* md);
167 /* Set some vsite data for runs without domain decomposition.
168 * Should be called once after init_vsite, before calling other routines.