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