matrix M,
gmx_wallcycle_t wcycle,
gmx_update_t upd,
- bool bInitStep);
+ gmx_bool bInitStep);
void update_coords(FILE *fplog,
gmx_large_int_t step,
t_mdatoms *md,
t_state *state,
rvec *f, /* forces on home particles */
- bool bDoLR,
+ gmx_bool bDoLR,
rvec *f_lr,
t_fcdata *fcd,
gmx_ekindata_t *ekind,
matrix M,
gmx_wallcycle_t wcycle,
gmx_update_t upd,
- bool bInitStep,
+ gmx_bool bInitStep,
int bUpdatePart,
t_commrec *cr, /* these shouldn't be here -- need to think about it */
t_nrnb *nrnb,
gmx_wallcycle_t wcycle,
gmx_update_t upd,
gmx_constr_t constr,
- bool bInitStep,
- bool bFirstHalf,
- bool bCalcVir,
+ gmx_bool bInitStep,
+ gmx_bool bFirstHalf,
+ gmx_bool bCalcVir,
real vetanew);
/* Return TRUE if OK, FALSE in case of Shake Error */
t_nrnb *nrnb,
gmx_wallcycle_t wcycle,
gmx_update_t upd,
- bool bInitStep,
- bool bFirstHalf);
+ gmx_bool bInitStep,
+ gmx_bool bFirstHalf);
/* Return TRUE if OK, FALSE in case of Shake Error */
void calc_ke_part(t_state *state,t_grpopts *opts,t_mdatoms *md,
- gmx_ekindata_t *ekind,t_nrnb *nrnb,bool bEkinAveVel, bool bSaveOld);
+ gmx_ekindata_t *ekind,t_nrnb *nrnb,gmx_bool bEkinAveVel, gmx_bool bSaveOld);
/*
* Compute the partial kinetic energy for home particles;
* will be accumulated in the calling routine.
gmx_enerdata_t *enerd, t_state *state, tensor vir, t_mdatoms *md,
t_extmass *MassQ, int **trotter_seqlist, int trotter_seqno);
-int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *Mass, bool bTrotter);
+int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *Mass, gmx_bool bTrotter);
real NPT_energy(t_inputrec *ir, t_state *state, t_extmass *MassQ);
/* computes all the pressure/tempertature control energy terms to get a conserved energy */
t_inputrec *ir,real dt,tensor pres,
tensor box,tensor box_rel,tensor boxv,
tensor M,matrix mu,
- bool bFirstStep);
+ gmx_bool bFirstStep);
void berendsen_pcoupl(FILE *fplog,gmx_large_int_t step,
t_inputrec *ir,real dt,tensor pres,matrix box,