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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;
64 class ObservablesReducer;
65 class SimulationSignaller;
68 /* Define a number of flags to better control the information
69 * passed to compute_globals in md.c and global_stat.
72 /* we are computing the kinetic energy from average velocities */
73 #define CGLO_EKINAVEVEL (1u << 2u)
74 /* we are removing the center of mass momenta */
75 #define CGLO_STOPCM (1u << 3u)
76 /* bGStat is defined in do_md */
77 #define CGLO_GSTAT (1u << 4u)
78 /* Sum the energy terms in global computation */
79 #define CGLO_ENERGY (1u << 6u)
80 /* Sum the kinetic energy terms in global computation */
81 #define CGLO_TEMPERATURE (1u << 7u)
82 /* Sum the kinetic energy terms in global computation */
83 #define CGLO_PRESSURE (1u << 8u)
84 /* Sum the constraint term in global computation */
85 #define CGLO_CONSTRAINT (1u << 9u)
86 /* Reading ekin from the trajectory */
87 #define CGLO_READEKIN (1u << 10u)
88 /* we need to reset the ekin rescaling factor here */
89 #define CGLO_SCALEEKIN (1u << 11u)
91 /*! \brief Return the number of steps that will take place between
92 * intra-simulation communications, given the constraints of the
94 int computeGlobalCommunicationPeriod(const t_inputrec* ir);
96 /*! \brief Return the number of steps that will take place between
97 * intra-simulation communications, given the constraints of the
98 * inputrec, and write information to log.
99 * Calls computeGlobalCommunicationPeriod(ir) internally. */
100 int computeGlobalCommunicationPeriod(const gmx::MDLogger& mdlog, const t_inputrec* ir, const t_commrec* cr);
102 void rerun_parallel_comm(t_commrec* cr, t_trxframe* fr, gmx_bool* bLastStep);
104 //! \brief Allocate and initialize node-local state entries
105 void set_state_entries(t_state* state, const t_inputrec* ir, bool useModularSimulator);
107 /* Compute global variables during integration
109 * Coordinates x are needed for kinetic energy calculation with cosine accelation
110 * and for COM removal with rotational and acceleration correction modes.
111 * Velocities v are needed for kinetic energy calculation and for COM removal.
113 void compute_globals(gmx_global_stat* gstat,
115 const t_inputrec* ir,
117 gmx_ekindata_t* ekind,
118 gmx::ArrayRef<const gmx::RVec> x,
119 gmx::ArrayRef<const gmx::RVec> v,
121 const t_mdatoms* mdatoms,
124 gmx_wallcycle* wcycle,
125 gmx_enerdata_t* enerd,
130 gmx::SimulationSignaller* signalCoordinator,
131 const matrix lastbox,
132 gmx_bool* bSumEkinhOld,
135 gmx::ObservablesReducer* observablesReducer);