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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;
68 class ArrayRefWithPadding;
70 class ForceBuffersView;
72 class MdrunScheduleWorkload;
73 class VirtualSitesHandler;
76 /*! \brief Initialization function, also predicts the initial shell positions.
78 * \param fplog Pointer to the log stream. Can be set to \c nullptr to disable verbose log.
79 * \param mtop Pointer to a global system topology object.
80 * \param nflexcon Number of flexible constraints.
81 * \param nstcalcenergy How often are energies calculated. Must be provided for sanity check.
82 * \param usingDomainDecomposition Whether domain decomposition is used. Must be provided for sanity check.
83 * \param usingPmeOnGpu Set to true if GPU will be used for PME calculations. Necessary for proper buffer initialization.
85 * \returns a pointer to an initialized \c shellfc object.
87 gmx_shellfc_t* init_shell_flexcon(FILE* fplog,
88 const gmx_mtop_t& mtop,
91 bool usingDomainDecomposition,
94 /* Optimize shell positions */
95 void relax_shell_flexcon(FILE* log,
97 const gmx_multisim_t* ms,
99 gmx_enfrot* enforcedRotation,
101 const t_inputrec* inputrec,
102 gmx::ImdSession* imdSession,
106 const gmx_localtop_t* top,
107 gmx::Constraints* constr,
108 gmx_enerdata_t* enerd,
110 gmx::ArrayRefWithPadding<gmx::RVec> x,
111 gmx::ArrayRefWithPadding<gmx::RVec> v,
113 gmx::ArrayRef<real> lambda,
114 const history_t* hist,
115 gmx::ForceBuffersView* f,
119 gmx_wallcycle* wcycle,
122 gmx::MdrunScheduleWorkload* runScheduleWork,
125 gmx::VirtualSitesHandler* vsite,
126 const DDBalanceRegionHandler& ddBalanceRegionHandler);
128 /* Print some final output and delete shellfc */
129 void done_shellfc(FILE* fplog, gmx_shellfc_t* shellfc, int64_t numSteps);
131 /*! \brief Count the different particle types in a system
133 * Routine prints a warning to stderr in case an unknown particle type
135 * \param[in] fplog Print what we have found if not NULL
136 * \param[in] mtop Molecular topology.
137 * \returns Array holding the number of particles of a type
139 gmx::EnumerationArray<ParticleType, int> countPtypes(FILE* fplog, const gmx_mtop_t& mtop);