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