Move main.*, splitter.*, gmx_omp_nthreads.* to mdlib
[gromacs.git] / src / gromacs / mdlib / md_support.h
blob1a28ad35eb215363b6dace6fdb11af1219f74b9b
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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"
44 struct gmx_constr;
45 struct gmx_multisim_t;
46 struct gmx_signalling_t;
47 struct t_trxframe;
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,
86 gmx_int64_t nsteps);
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,
93 t_extmass *MassQ);
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 */
120 #endif