src/gromacs/legacyheaders/md_support.h

   1 /*
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _md_support_h
  37 #define _md_support_h
  38
  39 #include "typedefs.h"
  40 #include "types/globsig.h"
  41 #include "sim_util.h"
  42 #include "vcm.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 /* Define a number of flags to better control the information
  49  * passed to compute_globals in md.c and global_stat.
  50  */
  51
  52 /* We are rerunning the simulation */
  53 #define CGLO_RERUNMD        (1<<1)
  54 /* we are computing the kinetic energy from average velocities */
  55 #define CGLO_EKINAVEVEL     (1<<2)
  56 /* we are removing the center of mass momenta */
  57 #define CGLO_STOPCM         (1<<3)
  58 /* bGStat is defined in do_md */
  59 #define CGLO_GSTAT          (1<<4)
  60 /* Sum the energy terms in global computation */
  61 #define CGLO_ENERGY         (1<<6)
  62 /* Sum the kinetic energy terms in global computation */
  63 #define CGLO_TEMPERATURE    (1<<7)
  64 /* Sum the kinetic energy terms in global computation */
  65 #define CGLO_PRESSURE       (1<<8)
  66 /* Sum the constraint term in global computation */
  67 #define CGLO_CONSTRAINT     (1<<9)
  68 /* we are using an integrator that requires iteration over some steps - currently not used*/
  69 #define CGLO_ITERATE        (1<<10)
  70 /* it is the first time we are iterating (or, only once through is required */
  71 #define CGLO_FIRSTITERATE   (1<<11)
  72 /* Reading ekin from the trajectory */
  73 #define CGLO_READEKIN       (1<<12)
  74 /* we need to reset the ekin rescaling factor here */
  75 #define CGLO_SCALEEKIN      (1<<13)
  76
  77
  78 /* return the number of steps between global communcations */
  79 int check_nstglobalcomm(FILE *fplog, t_commrec *cr,
  80                         int nstglobalcomm, t_inputrec *ir);
  81
  82 /* check whether an 'nst'-style parameter p is a multiple of nst, and
  83    set it to be one if not, with a warning. */
  84 void check_nst_param(FILE *fplog, t_commrec *cr,
  85                      const char *desc_nst, int nst,
  86                      const char *desc_p, int *p);
  87
  88 /* check which of the multisim simulations has the shortest number of
  89    steps and return that number of nsteps */
  90 gmx_large_int_t get_multisim_nsteps(const t_commrec *cr,
  91                                     gmx_large_int_t  nsteps);
  92
  93 void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
  94                          gmx_bool *bNotLastFrame);
  95
  96 /* get the conserved energy associated with the ensemble type*/
  97 real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state,
  98                                       t_extmass *MassQ);
  99
 100 /* set the lambda values at each step of mdrun when they change */
 101 void set_current_lambdas(gmx_large_int_t step, t_lambda *fepvals, gmx_bool bRerunMD,
 102                          t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[]);
 103
 104 int multisim_min(const gmx_multisim_t *ms, int nmin, int n);
 105 /* Set an appropriate value for n across the whole multi-simulation */
 106
 107 int multisim_nstsimsync(const t_commrec *cr,
 108                         const t_inputrec *ir, int repl_ex_nst);
 109 /* Determine the interval for inter-simulation communication */
 110
 111 void init_global_signals(globsig_t *gs, const t_commrec *cr,
 112                          const t_inputrec *ir, int repl_ex_nst);
 113 /* Constructor for globsig_t */
 114
 115 void copy_coupling_state(t_state *statea, t_state *stateb,
 116                          gmx_ekindata_t *ekinda, gmx_ekindata_t *ekindb, t_grpopts* opts);
 117 /* Copy stuff from state A to state B */
 118
 119 void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inputrec *ir,
 120                      t_forcerec *fr, gmx_ekindata_t *ekind,
 121                      t_state *state, t_state *state_global, t_mdatoms *mdatoms,
 122                      t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
 123                      gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
 124                      tensor pres, rvec mu_tot, gmx_constr_t constr,
 125                      globsig_t *gs, gmx_bool bInterSimGS,
 126                      matrix box, gmx_mtop_t *top_global, gmx_bool *bSumEkinhOld, int flags);
 127 /* Compute global variables during integration */
 128
 129 #ifdef __cplusplus
 130 }
 131 #endif
 132
 133 #endif  /* _md_support_h */