...

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index dd94b0e..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 (*hook)(void *moldyn,void *hook);
+       int (*hook)(void *moldyn,void *hook_params);
        void *hook_params;
 } t_moldyn_schedule;
 
@@ -82,6 +82,7 @@ typedef struct s_moldyn {
 
        t_3dvec dim;            /* dimensions of the simulation volume */
        double volume;          /* volume of sim cell (dim.x*dim.y*dim.z) */
+       double vt1,vt2;
 
        /* potential force function and parameter pointers */
        int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
@@ -104,7 +105,9 @@ typedef struct s_moldyn {
        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.) */
@@ -183,6 +186,7 @@ typedef struct s_lj_params {
        double sigma6;
        double sigma12;
        double epsilon4;
+       double uc;
 } t_lj_params;
 
 /*
@@ -195,6 +199,7 @@ typedef struct s_tersoff_exchange {
        double f_a,df_a;
 
        t_3dvec dist_ij;
+       double d_ij2;
        double d_ij;
 
        double chi;
@@ -400,11 +405,18 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);
+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 thermodynamic_pressure_calc(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 get_e_pot(t_moldyn *moldyn);
+double update_e_kin(t_moldyn *moldyn);
 double get_total_energy(t_moldyn *moldyn);
 t_3dvec get_total_p(t_moldyn *moldyn);
 
@@ -415,16 +427,19 @@ 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);
 
+typedef int (*set_hook)(void *,void *);
+
 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 potential_force_calc(t_moldyn *moldyn);
+inline int virial_calc(t_atom *a,t_3dvec *f,t_3dvec *d)
+       __attribute__((always_inline));
 inline int check_per_bound(t_moldyn *moldyn,t_3dvec *a)
        __attribute__((always_inline));
-int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_complete_params(t_tersoff_mult_params *p);