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42 #include "types/globsig.h"
50 /* Define a number of flags to better control the information
51 * passed to compute_globals in md.c and global_stat.
54 /* We are rerunning the simulation */
55 #define CGLO_RERUNMD (1<<1)
56 /* we are computing the kinetic energy from average velocities */
57 #define CGLO_EKINAVEVEL (1<<2)
58 /* we are removing the center of mass momenta */
59 #define CGLO_STOPCM (1<<3)
60 /* bGStat is defined in do_md */
61 #define CGLO_GSTAT (1<<4)
62 /* Sum the energy terms in global computation */
63 #define CGLO_ENERGY (1<<6)
64 /* Sum the kinetic energy terms in global computation */
65 #define CGLO_TEMPERATURE (1<<7)
66 /* Sum the kinetic energy terms in global computation */
67 #define CGLO_PRESSURE (1<<8)
68 /* Sum the constraint term in global computation */
69 #define CGLO_CONSTRAINT (1<<9)
70 /* we are using an integrator that requires iteration over some steps - currently not used*/
71 #define CGLO_ITERATE (1<<10)
72 /* it is the first time we are iterating (or, only once through is required */
73 #define CGLO_FIRSTITERATE (1<<11)
74 /* Reading ekin from the trajectory */
75 #define CGLO_READEKIN (1<<12)
76 /* we need to reset the ekin rescaling factor here */
77 #define CGLO_SCALEEKIN (1<<13)
80 /* return the number of steps between global communcations */
81 int check_nstglobalcomm(FILE *fplog, t_commrec *cr,
82 int nstglobalcomm, t_inputrec *ir);
84 /* check whether an 'nst'-style parameter p is a multiple of nst, and
85 set it to be one if not, with a warning. */
86 void check_nst_param(FILE *fplog, t_commrec *cr,
87 const char *desc_nst, int nst,
88 const char *desc_p, int *p);
90 /* check which of the multisim simulations has the shortest number of
91 steps and return that number of nsteps */
92 gmx_int64_t get_multisim_nsteps(const t_commrec *cr,
95 void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
96 gmx_bool *bNotLastFrame);
98 /* get the conserved energy associated with the ensemble type*/
99 real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state,
102 /* set the lambda values at each step of mdrun when they change */
103 void set_current_lambdas(gmx_int64_t step, t_lambda *fepvals, gmx_bool bRerunMD,
104 t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[]);
106 int multisim_min(const gmx_multisim_t *ms, int nmin, int n);
107 /* Set an appropriate value for n across the whole multi-simulation */
109 int multisim_nstsimsync(const t_commrec *cr,
110 const t_inputrec *ir, int repl_ex_nst);
111 /* Determine the interval for inter-simulation communication */
113 void init_global_signals(globsig_t *gs, const t_commrec *cr,
114 const t_inputrec *ir, int repl_ex_nst);
115 /* Constructor for globsig_t */
117 void copy_coupling_state(t_state *statea, t_state *stateb,
118 gmx_ekindata_t *ekinda, gmx_ekindata_t *ekindb, t_grpopts* opts);
119 /* Copy stuff from state A to state B */
121 void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inputrec *ir,
122 t_forcerec *fr, gmx_ekindata_t *ekind,
123 t_state *state, t_state *state_global, t_mdatoms *mdatoms,
124 t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
125 gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
126 tensor pres, rvec mu_tot, gmx_constr_t constr,
127 globsig_t *gs, gmx_bool bInterSimGS,
128 matrix box, gmx_mtop_t *top_global, gmx_bool *bSumEkinhOld, int flags);
129 /* Compute global variables during integration */
135 #endif /* _md_support_h */