src/gromacs/mdlib/md_support.h

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  37 #ifndef GMX_MDLIB_MD_SUPPORT_H
  38 #define GMX_MDLIB_MD_SUPPORT_H
  39
  40 #include "gromacs/mdlib/vcm.h"
  41 #include "gromacs/timing/wallcycle.h"
  42
  43 struct gmx_ekindata_t;
  44 struct gmx_enerdata_t;
  45 struct gmx_global_stat;
  46 struct gmx_multisim_t;
  47 struct gmx_signalling_t;
  48 struct t_extmass;
  49 struct t_forcerec;
  50 struct t_grpopts;
  51 struct t_lambda;
  52 struct t_nrnb;
  53 class t_state;
  54 struct t_trxframe;
  55
  56 namespace gmx
  57 {
  58 class Constraints;
  59 class MDLogger;
  60 class SimulationSignaller;
  61 }
  62
  63 /* Define a number of flags to better control the information
  64  * passed to compute_globals in md.c and global_stat.
  65  */
  66
  67 /* we are initializing and not yet in the actual MD loop */
  68 #define CGLO_INITIALIZATION (1<<1)
  69 /* we are computing the kinetic energy from average velocities */
  70 #define CGLO_EKINAVEVEL     (1<<2)
  71 /* we are removing the center of mass momenta */
  72 #define CGLO_STOPCM         (1<<3)
  73 /* bGStat is defined in do_md */
  74 #define CGLO_GSTAT          (1<<4)
  75 /* Sum the energy terms in global computation */
  76 #define CGLO_ENERGY         (1<<6)
  77 /* Sum the kinetic energy terms in global computation */
  78 #define CGLO_TEMPERATURE    (1<<7)
  79 /* Sum the kinetic energy terms in global computation */
  80 #define CGLO_PRESSURE       (1<<8)
  81 /* Sum the constraint term in global computation */
  82 #define CGLO_CONSTRAINT     (1<<9)
  83 /* Reading ekin from the trajectory */
  84 #define CGLO_READEKIN       (1<<10)
  85 /* we need to reset the ekin rescaling factor here */
  86 #define CGLO_SCALEEKIN      (1<<11)
  87 /* After a new DD partitioning, we need to set a flag to schedule
  88  * global reduction of the total number of bonded interactions that
  89  * will be computed, to check none are missing. */
  90 #define CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS (1<<12)
  91
  92
  93 /*! \brief Return the number of steps that will take place between
  94  * intra-simulation communications, given the constraints of the
  95  * inputrec and the value of mdrun -gcom. */
  96 int check_nstglobalcomm(const gmx::MDLogger &mdlog,
  97                         int                  nstglobalcomm,
  98                         t_inputrec          *ir);
  99
 100 /*! \brief Return true if the \p value is equal across the set of multi-simulations
 101  *
 102  * \todo This duplicates some of check_multi_int. Consolidate. */
 103 bool multisim_int_all_are_equal(const gmx_multisim_t *ms,
 104                                 int64_t               value);
 105
 106 void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
 107                          gmx_bool *bLastStep);
 108
 109 /* Set the lambda values in the global state from a frame read with rerun */
 110 void setCurrentLambdasRerun(int64_t step, const t_lambda *fepvals,
 111                             const t_trxframe *rerun_fr, const double *lam0,
 112                             t_state *globalState);
 113
 114 /* Set the lambda values at each step of mdrun when they change */
 115 void setCurrentLambdasLocal(int64_t step, const t_lambda *fepvals,
 116                             const double *lam0, t_state *state);
 117
 118 int multisim_min(const gmx_multisim_t *ms, int nmin, int n);
 119 /* Set an appropriate value for n across the whole multi-simulation */
 120
 121 void compute_globals(FILE *fplog, gmx_global_stat *gstat, t_commrec *cr, t_inputrec *ir,
 122                      t_forcerec *fr, gmx_ekindata_t *ekind,
 123                      t_state *state, t_mdatoms *mdatoms,
 124                      t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
 125                      gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
 126                      tensor pres, rvec mu_tot, gmx::Constraints *constr,
 127                      gmx::SimulationSignaller *signalCoordinator,
 128                      matrix box, int *totalNumberOfBondedInteractions,
 129                      gmx_bool *bSumEkinhOld, int flags);
 130 /* Compute global variables during integration */
 131
 132 #endif