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38 #ifndef GMX_MDLIB_MD_SUPPORT_H
39 #define GMX_MDLIB_MD_SUPPORT_H
43 #include "gromacs/mdlib/vcm.h"
44 #include "gromacs/mdtypes/md_enums.h"
45 #include "gromacs/timing/wallcycle.h"
48 struct gmx_enerdata_t;
49 struct gmx_global_stat;
50 struct gmx_signalling_t;
65 class ObservablesReducer;
66 class SimulationSignaller;
69 /* Define a number of flags to better control the information
70 * passed to compute_globals in md.c and global_stat.
73 /* we are computing the kinetic energy from average velocities */
74 #define CGLO_EKINAVEVEL (1u << 2u)
75 /* we are removing the center of mass momenta */
76 #define CGLO_STOPCM (1u << 3u)
77 /* bGStat is defined in do_md */
78 #define CGLO_GSTAT (1u << 4u)
79 /* Sum the energy terms in global computation */
80 #define CGLO_ENERGY (1u << 6u)
81 /* Sum the kinetic energy terms in global computation */
82 #define CGLO_TEMPERATURE (1u << 7u)
83 /* Sum the kinetic energy terms in global computation */
84 #define CGLO_PRESSURE (1u << 8u)
85 /* Sum the constraint term in global computation */
86 #define CGLO_CONSTRAINT (1u << 9u)
87 /* Reading ekin from the trajectory */
88 #define CGLO_READEKIN (1u << 10u)
89 /* we need to reset the ekin rescaling factor here */
90 #define CGLO_SCALEEKIN (1u << 11u)
92 /*! \brief Return the number of steps that will take place between
93 * intra-simulation communications, given the constraints of the
95 int computeGlobalCommunicationPeriod(const t_inputrec* ir);
97 /*! \brief Return the number of steps that will take place between
98 * intra-simulation communications, given the constraints of the
99 * inputrec, and write information to log.
100 * Calls computeGlobalCommunicationPeriod(ir) internally. */
101 int computeGlobalCommunicationPeriod(const gmx::MDLogger& mdlog, const t_inputrec* ir, const t_commrec* cr);
103 void rerun_parallel_comm(t_commrec* cr, t_trxframe* fr, gmx_bool* bLastStep);
105 //! \brief Allocate and initialize node-local state entries
106 void set_state_entries(t_state* state, const t_inputrec* ir, bool useModularSimulator);
108 /* Compute global variables during integration
110 * Coordinates x are needed for kinetic energy calculation with cosine accelation
111 * and for COM removal with rotational and acceleration correction modes.
112 * Velocities v are needed for kinetic energy calculation and for COM removal.
114 void compute_globals(gmx_global_stat* gstat,
116 const t_inputrec* ir,
118 gmx_ekindata_t* ekind,
119 gmx::ArrayRef<const gmx::RVec> x,
120 gmx::ArrayRef<const gmx::RVec> v,
122 const t_mdatoms* mdatoms,
125 gmx_wallcycle* wcycle,
126 gmx_enerdata_t* enerd,
131 gmx::ArrayRef<real> constraintsRmsdData,
132 gmx::SimulationSignaller* signalCoordinator,
133 const matrix lastbox,
134 gmx_bool* bSumEkinhOld,
137 gmx::ObservablesReducer* observablesReducer);