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38 #ifndef GMX_MDLIB_SHELLFC_H
39 #define GMX_MDLIB_SHELLFC_H
43 #include "gromacs/math/vectypes.h"
44 #include "gromacs/timing/wallcycle.h"
45 #include "gromacs/topology/atoms.h"
46 #include "gromacs/utility/enumerationhelpers.h"
48 class DDBalanceRegionHandler;
49 struct gmx_enerdata_t;
51 struct gmx_localtop_t;
52 struct gmx_multisim_t;
62 class CpuPpLongRangeNonbondeds;
69 class ArrayRefWithPadding;
71 class ForceBuffersView;
73 class MdrunScheduleWorkload;
74 class VirtualSitesHandler;
77 /*! \brief Initialization function, also predicts the initial shell positions.
79 * \param fplog Pointer to the log stream. Can be set to \c nullptr to disable verbose log.
80 * \param mtop Pointer to a global system topology object.
81 * \param nflexcon Number of flexible constraints.
82 * \param nstcalcenergy How often are energies calculated. Must be provided for sanity check.
83 * \param usingDomainDecomposition Whether domain decomposition is used. Must be provided for sanity check.
84 * \param usingPmeOnGpu Set to true if GPU will be used for PME calculations. Necessary for proper buffer initialization.
86 * \returns a pointer to an initialized \c shellfc object.
88 gmx_shellfc_t* init_shell_flexcon(FILE* fplog,
89 const gmx_mtop_t& mtop,
92 bool usingDomainDecomposition,
95 /* Optimize shell positions */
96 void relax_shell_flexcon(FILE* log,
98 const gmx_multisim_t* ms,
100 gmx_enfrot* enforcedRotation,
102 const t_inputrec* inputrec,
103 gmx::ImdSession* imdSession,
107 const gmx_localtop_t* top,
108 gmx::Constraints* constr,
109 gmx_enerdata_t* enerd,
111 gmx::ArrayRefWithPadding<gmx::RVec> x,
112 gmx::ArrayRefWithPadding<gmx::RVec> v,
114 gmx::ArrayRef<real> lambda,
115 const history_t* hist,
116 gmx::ForceBuffersView* f,
119 CpuPpLongRangeNonbondeds* longRangeNonbondeds,
121 gmx_wallcycle* wcycle,
124 gmx::MdrunScheduleWorkload* runScheduleWork,
127 gmx::VirtualSitesHandler* vsite,
128 const DDBalanceRegionHandler& ddBalanceRegionHandler);
130 /* Print some final output and delete shellfc */
131 void done_shellfc(FILE* fplog, gmx_shellfc_t* shellfc, int64_t numSteps);
133 /*! \brief Count the different particle types in a system
135 * Routine prints a warning to stderr in case an unknown particle type
137 * \param[in] fplog Print what we have found if not NULL
138 * \param[in] mtop Molecular topology.
139 * \returns Array holding the number of particles of a type
141 gmx::EnumerationArray<ParticleType, int> countPtypes(FILE* fplog, const gmx_mtop_t& mtop);