include/md_support.h

   1 /*
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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 #include "visibility.h"
  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 GMX_LIBMD_EXPORT
  80 int check_nstglobalcomm(FILE *fplog,t_commrec *cr,
  81                         int nstglobalcomm,t_inputrec *ir);
  82
  83 /* check whether an 'nst'-style parameter p is a multiple of nst, and
  84    set it to be one if not, with a warning. */
  85 GMX_LIBMD_EXPORT
  86 void check_nst_param(FILE *fplog,t_commrec *cr,
  87                      const char *desc_nst,int nst,
  88                      const char *desc_p,int *p);
  89
  90 /* check which of the multisim simulations has the shortest number of
  91    steps and return that number of nsteps */
  92 GMX_LIBMD_EXPORT
  93 gmx_large_int_t get_multisim_nsteps(const t_commrec *cr,
  94                                     gmx_large_int_t nsteps);
  95
  96 GMX_LIBMD_EXPORT
  97 void rerun_parallel_comm(t_commrec *cr,t_trxframe *fr,
  98                          gmx_bool *bNotLastFrame);
  99
 100 /* get the conserved energy associated with the ensemble type*/
 101 GMX_LIBMD_EXPORT
 102 real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state,
 103                                       t_extmass *MassQ);
 104
 105 /* set the lambda values at each step of mdrun when they change */
 106 GMX_LIBMD_EXPORT
 107 void set_current_lambdas(gmx_large_int_t step, t_lambda *fepvals, gmx_bool bRerunMD,
 108                          t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[]);
 109
 110 int multisim_min(const gmx_multisim_t *ms,int nmin,int n);
 111 /* Set an appropriate value for n across the whole multi-simulation */
 112
 113 int multisim_nstsimsync(const t_commrec *cr,
 114                         const t_inputrec *ir,int repl_ex_nst);
 115 /* Determine the interval for inter-simulation communication */
 116
 117 GMX_LIBMD_EXPORT
 118 void init_global_signals(globsig_t *gs,const t_commrec *cr,
 119                          const t_inputrec *ir,int repl_ex_nst);
 120 /* Constructor for globsig_t */
 121
 122 GMX_LIBMD_EXPORT
 123 void copy_coupling_state(t_state *statea,t_state *stateb,
 124                          gmx_ekindata_t *ekinda,gmx_ekindata_t *ekindb, t_grpopts* opts);
 125 /* Copy stuff from state A to state B */
 126
 127 GMX_LIBMD_EXPORT
 128 void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inputrec *ir,
 129                      t_forcerec *fr, gmx_ekindata_t *ekind,
 130                      t_state *state, t_state *state_global, t_mdatoms *mdatoms,
 131                      t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
 132                      gmx_enerdata_t *enerd,tensor force_vir, tensor shake_vir, tensor total_vir,
 133                      tensor pres, rvec mu_tot, gmx_constr_t constr,
 134                      globsig_t *gs,gmx_bool bInterSimGS,
 135                      matrix box, gmx_mtop_t *top_global, real *pcurr,
 136                      int natoms, gmx_bool *bSumEkinhOld, int flags);
 137 /* Compute global variables during integration */
 138
 139 #ifdef __cplusplus
 140 }
 141 #endif
 142
 143 #endif  /* _md_support_h */