Introduce PpForceWorkload
[gromacs.git] / src / gromacs / mdlib / shellfc.h
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37 #ifndef GMX_MDLIB_SHELLFC_H
38 #define GMX_MDLIB_SHELLFC_H
40 #include <cstdio>
42 #include "gromacs/domdec/dlbtiming.h"
43 #include "gromacs/math/paddedvector.h"
44 #include "gromacs/mdlib/vsite.h"
45 #include "gromacs/timing/wallcycle.h"
47 struct gmx_enerdata_t;
48 struct gmx_enfrot;
49 struct gmx_groups_t;
50 struct gmx_multisim_t;
51 struct gmx_shellfc_t;
52 struct gmx_mtop_t;
53 struct t_forcerec;
54 struct t_fcdata;
55 struct t_graph;
56 struct t_inputrec;
57 class t_state;
59 namespace gmx
61 class Constraints;
62 class PpForceWorkload;
65 /* Initialization function, also predicts the initial shell postions.
67 gmx_shellfc_t *init_shell_flexcon(FILE *fplog,
68 const gmx_mtop_t *mtop, int nflexcon,
69 int nstcalcenergy,
70 bool usingDomainDecomposition);
72 /* Get the local shell with domain decomposition */
73 void make_local_shells(const t_commrec *cr,
74 const t_mdatoms *md,
75 gmx_shellfc_t *shfc);
77 /* Optimize shell positions */
78 void relax_shell_flexcon(FILE *log,
79 const t_commrec *cr,
80 const gmx_multisim_t *ms,
81 gmx_bool bVerbose,
82 gmx_enfrot *enforcedRotation,
83 int64_t mdstep,
84 const t_inputrec *inputrec,
85 gmx_bool bDoNS,
86 int force_flags,
87 gmx_localtop_t *top,
88 gmx::Constraints *constr,
89 gmx_enerdata_t *enerd,
90 t_fcdata *fcd,
91 t_state *state,
92 gmx::ArrayRefWithPadding<gmx::RVec> f,
93 tensor force_vir,
94 const t_mdatoms *md,
95 t_nrnb *nrnb,
96 gmx_wallcycle_t wcycle,
97 t_graph *graph,
98 const gmx_groups_t *groups,
99 gmx_shellfc_t *shfc,
100 t_forcerec *fr,
101 gmx::PpForceWorkload *ppForceWorkload,
102 double t,
103 rvec mu_tot,
104 const gmx_vsite_t *vsite,
105 DdOpenBalanceRegionBeforeForceComputation ddOpenBalanceRegion,
106 DdCloseBalanceRegionAfterForceComputation ddCloseBalanceRegion);
108 /* Print some final output */
109 void done_shellfc(FILE *fplog, gmx_shellfc_t *shellfc, int64_t numSteps);
111 #endif