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*
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*/
#ifndef _update_h
#define _update_h
-#include "typedefs.h"
-#include "mshift.h"
-#include "tgroup.h"
-#include "network.h"
-#include "pull.h"
-#include "gmx_random.h"
-#include "maths.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/tgroup.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/timing/wallcycle.h"
#ifdef __cplusplus
extern "C" {
#endif
+struct t_graph;
+
/* Abstract type for stochastic dynamics */
typedef struct gmx_update *gmx_update_t;
t_inputrec *inputrec,
t_state *state,
gmx_ekindata_t *ekind,
- gmx_update_t upd,
t_extmass *MassQ,
t_mdatoms *md
);
rvec *f, /* forces on home particles */
gmx_bool bDoLR,
rvec *f_lr,
+ tensor *vir_lr_constr,
t_fcdata *fcd,
gmx_ekindata_t *ekind,
matrix M,
/* Return TRUE if OK, FALSE in case of Shake Error */
-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);
+extern gmx_bool update_randomize_velocities(t_inputrec *ir, gmx_int64_t step, const t_commrec *cr, t_mdatoms *md, t_state *state, gmx_update_t upd, gmx_constr_t constr);
void update_constraints(FILE *fplog,
gmx_int64_t step,
t_mdatoms *md,
t_state *state,
gmx_bool bMolPBC,
- t_graph *graph,
+ struct t_graph *graph,
rvec force[], /* forces on home particles */
t_idef *idef,
tensor vir_part,
void berendsen_tcoupl(t_inputrec *ir, gmx_ekindata_t *ekind, real dt);
-void andersen_tcoupl(t_inputrec *ir, t_mdatoms *md, t_state *state, gmx_rng_t rng, real rate, t_idef *idef, int nblocks, int *sblock, gmx_bool *randatom, int *randatom_list, gmx_bool *randomize, real *boltzfac);
+void andersen_tcoupl(t_inputrec *ir, gmx_int64_t step,
+ const t_commrec *cr, const t_mdatoms *md, t_state *state, real rate, const gmx_bool *randomize, const real *boltzfac);
void nosehoover_tcoupl(t_grpopts *opts, gmx_ekindata_t *ekind, real dt,
double xi[], double vxi[], t_extmass *MassQ);
void NBaroT_trotter(t_grpopts *opts, real dt,
double xi[], double vxi[], real *veta, t_extmass *MassQ);
-void vrescale_tcoupl(t_inputrec *ir, gmx_ekindata_t *ekind, real dt,
- double therm_integral[],
- gmx_rng_t rng);
+void vrescale_tcoupl(t_inputrec *ir, gmx_int64_t step,
+ gmx_ekindata_t *ekind, real dt,
+ double therm_integral[]);
/* Compute temperature scaling. For V-rescale it is done in update. */
real vrescale_energy(t_grpopts *opts, double therm_integral[]);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff