* as a reference state for simulations with box deformation.
*/
void set_deform_reference_box(gmx_update_t upd,
- gmx_large_int_t step, matrix box);
+ gmx_int64_t step, matrix box);
-void update_tcouple(gmx_large_int_t step,
+void update_tcouple(gmx_int64_t step,
t_inputrec *inputrec,
t_state *state,
gmx_ekindata_t *ekind,
);
void update_pcouple(FILE *fplog,
- gmx_large_int_t step,
+ gmx_int64_t step,
t_inputrec *inputrec,
t_state *state,
matrix pcoupl_mu,
gmx_bool bInitStep);
void update_coords(FILE *fplog,
- gmx_large_int_t step,
+ gmx_int64_t step,
t_inputrec *inputrec, /* input record and box stuff */
t_mdatoms *md,
t_state *state,
/* Return TRUE if OK, FALSE in case of Shake Error */
-extern gmx_bool update_randomize_velocities(t_inputrec *ir, gmx_large_int_t step, t_mdatoms *md, t_state *state, gmx_update_t upd, t_idef *idef, gmx_constr_t constr);
+extern gmx_bool update_randomize_velocities(t_inputrec *ir, gmx_int64_t step, t_mdatoms *md, t_state *state, gmx_update_t upd, t_idef *idef, gmx_constr_t constr);
void update_constraints(FILE *fplog,
- gmx_large_int_t step,
+ gmx_int64_t step,
real *dvdlambda, /* FEP stuff */
t_inputrec *inputrec, /* input record and box stuff */
gmx_ekindata_t *ekind,
/* Return TRUE if OK, FALSE in case of Shake Error */
void update_box(FILE *fplog,
- gmx_large_int_t step,
+ gmx_int64_t step,
t_inputrec *inputrec, /* input record and box stuff */
t_mdatoms *md,
t_state *state,
void destroy_bufstate(t_state *state);
-void trotter_update(t_inputrec *ir, gmx_large_int_t step, gmx_ekindata_t *ekind,
+void trotter_update(t_inputrec *ir, gmx_int64_t step, gmx_ekindata_t *ekind,
gmx_enerdata_t *enerd, t_state *state, tensor vir, t_mdatoms *md,
t_extmass *MassQ, int **trotter_seqlist, int trotter_seqno);
* The unit of pressure is bar.
*/
-void parrinellorahman_pcoupl(FILE *fplog, gmx_large_int_t step,
+void parrinellorahman_pcoupl(FILE *fplog, gmx_int64_t step,
t_inputrec *ir, real dt, tensor pres,
tensor box, tensor box_rel, tensor boxv,
tensor M, matrix mu,
gmx_bool bFirstStep);
-void berendsen_pcoupl(FILE *fplog, gmx_large_int_t step,
+void berendsen_pcoupl(FILE *fplog, gmx_int64_t step,
t_inputrec *ir, real dt, tensor pres, matrix box,
matrix mu);