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[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
c5cc064
..
c910d7f
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-71,7
+71,7
@@
typedef struct s_moldyn_schedule {
int total_sched;
int *runs;
double *tau;
int total_sched;
int *runs;
double *tau;
- int (*hook)(void *moldyn,void *hook);
+ int (*hook)(void *moldyn,void *hook
_params
);
void *hook_params;
} t_moldyn_schedule;
void *hook_params;
} t_moldyn_schedule;
@@
-105,7
+105,9
@@
typedef struct s_moldyn {
double t; /* actual temperature */
double p_ref; /* reference pressure */
double t; /* actual temperature */
double p_ref; /* reference pressure */
- double p; /* actual pressure */
+ double p; /* actual pressure (computed by virial) */
+ t_3dvec tp; /* thermodynamic pressure dU/dV */
+ double dv; /* dV for thermodynamic pressure calc */
/* pressure and temperature control (velocity/volume scaling) */
/* (t_tc in units of tau, p_tc in units of tau * isoth. compressib.) */
/* pressure and temperature control (velocity/volume scaling) */
/* (t_tc in units of tau, p_tc in units of tau * isoth. compressib.) */
@@
-407,8
+409,11
@@
double temperature_calc(t_moldyn *moldyn);
double get_temperature(t_moldyn *moldyn);
int scale_velocity(t_moldyn *moldyn,u8 equi_init);
double pressure_calc(t_moldyn *moldyn);
double get_temperature(t_moldyn *moldyn);
int scale_velocity(t_moldyn *moldyn,u8 equi_init);
double pressure_calc(t_moldyn *moldyn);
+double thermodynamic_pressure_calc(t_moldyn *moldyn);
double get_pressure(t_moldyn *moldyn);
int scale_volume(t_moldyn *moldyn);
double get_pressure(t_moldyn *moldyn);
int scale_volume(t_moldyn *moldyn);
+int scale_dim(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z);
+int scale_atoms(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z);
double get_e_kin(t_moldyn *moldyn);
double update_e_kin(t_moldyn *moldyn);
double get_e_kin(t_moldyn *moldyn);
double update_e_kin(t_moldyn *moldyn);
@@
-422,8
+427,10
@@
int link_cell_update(t_moldyn *moldyn);
int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
int link_cell_shutdown(t_moldyn *moldyn);
int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
int link_cell_shutdown(t_moldyn *moldyn);
+typedef int (*set_hook)(void *,void *);
+
int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau);
int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau);
-int moldyn_set_schedule_hook(t_moldyn *moldyn,
void *
hook,void *hook_params);
+int moldyn_set_schedule_hook(t_moldyn *moldyn,
set_hook
hook,void *hook_params);
int moldyn_integrate(t_moldyn *moldyn);
int velocity_verlet(t_moldyn *moldyn);
int moldyn_integrate(t_moldyn *moldyn);
int velocity_verlet(t_moldyn *moldyn);