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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"
47 class DDBalanceRegionHandler;
48 struct gmx_enerdata_t;
50 struct gmx_localtop_t;
51 struct gmx_multisim_t;
67 class ArrayRefWithPadding;
70 class MdrunScheduleWorkload;
71 class VirtualSitesHandler;
74 /* Initialization function, also predicts the initial shell postions.
75 * Returns a pointer to an initialized shellfc object.
77 gmx_shellfc_t* init_shell_flexcon(FILE* fplog,
78 const gmx_mtop_t* mtop,
81 bool usingDomainDecomposition);
83 /* Optimize shell positions */
84 void relax_shell_flexcon(FILE* log,
86 const gmx_multisim_t* ms,
88 gmx_enfrot* enforcedRotation,
90 const t_inputrec* inputrec,
91 gmx::ImdSession* imdSession,
95 const gmx_localtop_t* top,
96 gmx::Constraints* constr,
97 gmx_enerdata_t* enerd,
99 gmx::ArrayRefWithPadding<gmx::RVec> x,
100 gmx::ArrayRefWithPadding<gmx::RVec> v,
102 gmx::ArrayRef<real> lambda,
104 gmx::ArrayRefWithPadding<gmx::RVec> f,
108 gmx_wallcycle_t wcycle,
111 gmx::MdrunScheduleWorkload* runScheduleWork,
114 gmx::VirtualSitesHandler* vsite,
115 const DDBalanceRegionHandler& ddBalanceRegionHandler);
117 /* Print some final output and delete shellfc */
118 void done_shellfc(FILE* fplog, gmx_shellfc_t* shellfc, int64_t numSteps);
120 /*! \brief Count the different particle types in a system
122 * Routine prints a warning to stderr in case an unknown particle type
124 * \param[in] fplog Print what we have found if not NULL
125 * \param[in] mtop Molecular topology.
126 * \returns Array holding the number of particles of a type
128 std::array<int, eptNR> countPtypes(FILE* fplog, const gmx_mtop_t* mtop);