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38
39 #ifndef GMX_MDLIB_STAT_H
40 #define GMX_MDLIB_STAT_H
41
42 #include <cstdint>
43
44 #include "gromacs/math/vectypes.h"
45
46 struct gmx_ekindata_t;
47 struct gmx_enerdata_t;
48 struct t_vcm;
49 struct t_inputrec;
50 struct t_commrec;
51
52 namespace gmx
53 {
54 class Constraints;
55 }
56
57 typedef struct gmx_global_stat* gmx_global_stat_t;
58
59 gmx_global_stat_t global_stat_init(const t_inputrec* ir);
60
61 void global_stat_destroy(gmx_global_stat_t gs);
62
63 /*! \brief All-reduce energy-like quantities over cr->mpi_comm_mysim */
64 void global_stat(const gmx_global_stat* gs,
65 const t_commrec* cr,
66 gmx_enerdata_t* enerd,
67 tensor fvir,
68 tensor svir,
69 const t_inputrec* inputrec,
70 gmx_ekindata_t* ekind,
71 const gmx::Constraints* constr,
72 t_vcm* vcm,
73 int nsig,
74 real* sig,
75 int* totalNumberOfBondedInteractions,
76 bool bSumEkinhOld,
77 int flags);
78
79 /*! \brief Returns TRUE if io should be done */
do_per_step(int64_t step,int64_t nstep)80 inline bool do_per_step(int64_t step, int64_t nstep)
81 {
82 if (nstep != 0)
83 {
84 return (step % nstep) == 0;
85 }
86 else
87 {
88 return false;
89 }
90 }
91
92 #endif // GMX_MDLIB_STAT_H
93