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37 #ifndef GMX_MDLIB_MD_SUPPORT_H
38 #define GMX_MDLIB_MD_SUPPORT_H
40 #include "gromacs/mdlib/sim_util.h"
41 #include "gromacs/mdlib/vcm.h"
42 #include "gromacs/timing/wallcycle.h"
45 struct gmx_multisim_t
;
46 struct gmx_signalling_t
;
49 /* Define a number of flags to better control the information
50 * passed to compute_globals in md.c and global_stat.
53 /* we are computing the kinetic energy from average velocities */
54 #define CGLO_EKINAVEVEL (1<<2)
55 /* we are removing the center of mass momenta */
56 #define CGLO_STOPCM (1<<3)
57 /* bGStat is defined in do_md */
58 #define CGLO_GSTAT (1<<4)
59 /* Sum the energy terms in global computation */
60 #define CGLO_ENERGY (1<<6)
61 /* Sum the kinetic energy terms in global computation */
62 #define CGLO_TEMPERATURE (1<<7)
63 /* Sum the kinetic energy terms in global computation */
64 #define CGLO_PRESSURE (1<<8)
65 /* Sum the constraint term in global computation */
66 #define CGLO_CONSTRAINT (1<<9)
67 /* Reading ekin from the trajectory */
68 #define CGLO_READEKIN (1<<10)
69 /* we need to reset the ekin rescaling factor here */
70 #define CGLO_SCALEEKIN (1<<11)
73 /* return the number of steps between global communcations */
74 int check_nstglobalcomm(FILE *fplog
, t_commrec
*cr
,
75 int nstglobalcomm
, t_inputrec
*ir
);
77 /* check whether an 'nst'-style parameter p is a multiple of nst, and
78 set it to be one if not, with a warning. */
79 void check_nst_param(FILE *fplog
, t_commrec
*cr
,
80 const char *desc_nst
, int nst
,
81 const char *desc_p
, int *p
);
83 /* check which of the multisim simulations has the shortest number of
84 steps and return that number of nsteps */
85 gmx_int64_t
get_multisim_nsteps(const t_commrec
*cr
,
88 void rerun_parallel_comm(t_commrec
*cr
, t_trxframe
*fr
,
89 gmx_bool
*bNotLastFrame
);
91 /* get the conserved energy associated with the ensemble type*/
92 real
compute_conserved_from_auxiliary(t_inputrec
*ir
, t_state
*state
,
95 /* set the lambda values at each step of mdrun when they change */
96 void set_current_lambdas(gmx_int64_t step
, t_lambda
*fepvals
, gmx_bool bRerunMD
,
97 t_trxframe
*rerun_fr
, t_state
*state_global
, t_state
*state
, double lam0
[]);
99 int multisim_min(const gmx_multisim_t
*ms
, int nmin
, int n
);
100 /* Set an appropriate value for n across the whole multi-simulation */
102 int multisim_nstsimsync(const t_commrec
*cr
,
103 const t_inputrec
*ir
, int repl_ex_nst
);
104 /* Determine the interval for inter-simulation communication */
106 void copy_coupling_state(t_state
*statea
, t_state
*stateb
,
107 gmx_ekindata_t
*ekinda
, gmx_ekindata_t
*ekindb
, t_grpopts
* opts
);
108 /* Copy stuff from state A to state B */
110 void compute_globals(FILE *fplog
, gmx_global_stat_t gstat
, t_commrec
*cr
, t_inputrec
*ir
,
111 t_forcerec
*fr
, gmx_ekindata_t
*ekind
,
112 t_state
*state
, t_mdatoms
*mdatoms
,
113 t_nrnb
*nrnb
, t_vcm
*vcm
, gmx_wallcycle_t wcycle
,
114 gmx_enerdata_t
*enerd
, tensor force_vir
, tensor shake_vir
, tensor total_vir
,
115 tensor pres
, rvec mu_tot
, gmx_constr
*constr
,
116 gmx_signalling_t
*gs
, gmx_bool bInterSimGS
,
117 matrix box
, gmx_mtop_t
*top_global
, gmx_bool
*bSumEkinhOld
, int flags
);
118 /* Compute global variables during integration */