gromacs-dev 4.6.5-1build1 / usr / include / gromacs / md_support.h

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#ifndef _md_support_h
#define _md_support_h
#include "visibility.h"
#include "typedefs.h"
#include "types/globsig.h"
#include "sim_util.h"
#include "vcm.h"

#ifdef __cplusplus
extern "C" {
#endif

/* Define a number of flags to better control the information
 * passed to compute_globals in md.c and global_stat.
 */

/* We are rerunning the simulation */
#define CGLO_RERUNMD        (1<<1)
/* we are computing the kinetic energy from average velocities */
#define CGLO_EKINAVEVEL     (1<<2)
/* we are removing the center of mass momenta */
#define CGLO_STOPCM         (1<<3)
/* bGStat is defined in do_md */
#define CGLO_GSTAT          (1<<4)
/* Sum the energy terms in global computation */
#define CGLO_ENERGY         (1<<6)
/* Sum the kinetic energy terms in global computation */
#define CGLO_TEMPERATURE    (1<<7)
/* Sum the kinetic energy terms in global computation */
#define CGLO_PRESSURE       (1<<8)
/* Sum the constraint term in global computation */
#define CGLO_CONSTRAINT     (1<<9)
/* we are using an integrator that requires iteration over some steps - currently not used*/
#define CGLO_ITERATE        (1<<10)
/* it is the first time we are iterating (or, only once through is required */
#define CGLO_FIRSTITERATE   (1<<11)
/* Reading ekin from the trajectory */
#define CGLO_READEKIN       (1<<12)
/* we need to reset the ekin rescaling factor here */
#define CGLO_SCALEEKIN      (1<<13)


/* return the number of steps between global communcations */
GMX_LIBMD_EXPORT
int check_nstglobalcomm(FILE *fplog, t_commrec *cr,
                        int nstglobalcomm, t_inputrec *ir);

/* check whether an 'nst'-style parameter p is a multiple of nst, and
   set it to be one if not, with a warning. */
GMX_LIBMD_EXPORT
void check_nst_param(FILE *fplog, t_commrec *cr,
                     const char *desc_nst, int nst,
                     const char *desc_p, int *p);

/* check which of the multisim simulations has the shortest number of
   steps and return that number of nsteps */
GMX_LIBMD_EXPORT
gmx_large_int_t get_multisim_nsteps(const t_commrec *cr,
                                    gmx_large_int_t  nsteps);

GMX_LIBMD_EXPORT
void rerun_parallel_comm(t_commrec *cr, t_trxframe *fr,
                         gmx_bool *bNotLastFrame);

/* get the conserved energy associated with the ensemble type*/
GMX_LIBMD_EXPORT
real compute_conserved_from_auxiliary(t_inputrec *ir, t_state *state,
                                      t_extmass *MassQ);

/* set the lambda values at each step of mdrun when they change */
GMX_LIBMD_EXPORT
void set_current_lambdas(gmx_large_int_t step, t_lambda *fepvals, gmx_bool bRerunMD,
                         t_trxframe *rerun_fr, t_state *state_global, t_state *state, double lam0[]);

int multisim_min(const gmx_multisim_t *ms, int nmin, int n);
/* Set an appropriate value for n across the whole multi-simulation */

int multisim_nstsimsync(const t_commrec *cr,
                        const t_inputrec *ir, int repl_ex_nst);
/* Determine the interval for inter-simulation communication */

GMX_LIBMD_EXPORT
void init_global_signals(globsig_t *gs, const t_commrec *cr,
                         const t_inputrec *ir, int repl_ex_nst);
/* Constructor for globsig_t */

GMX_LIBMD_EXPORT
void copy_coupling_state(t_state *statea, t_state *stateb,
                         gmx_ekindata_t *ekinda, gmx_ekindata_t *ekindb, t_grpopts* opts);
/* Copy stuff from state A to state B */

GMX_LIBMD_EXPORT
void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inputrec *ir,
                     t_forcerec *fr, gmx_ekindata_t *ekind,
                     t_state *state, t_state *state_global, t_mdatoms *mdatoms,
                     t_nrnb *nrnb, t_vcm *vcm, gmx_wallcycle_t wcycle,
                     gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
                     tensor pres, rvec mu_tot, gmx_constr_t constr,
                     globsig_t *gs, gmx_bool bInterSimGS,
                     matrix box, gmx_mtop_t *top_global, real *pcurr,
                     int natoms, gmx_bool *bSumEkinhOld, int flags);
/* Compute global variables during integration */

#ifdef __cplusplus
}
#endif

#endif  /* _md_support_h */