X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=8254568af609f69d171862a7ba9d8023bee8decc;hb=9f6af2cd82a72451741b68ca333f94c6c1d2eec5;hp=dd94b0eaab544d51cadef9ab4303ecc65047b819;hpb=150c5f804a5088a01ef2bb1e934b5e65d10ac23e;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index dd94b0e..8254568 100644
--- 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);
@@ -183,6 +184,7 @@ typedef struct s_lj_params {
 	double sigma6;
 	double sigma12;
 	double epsilon4;
+	double uc;
 } t_lj_params;
 
 /*
@@ -195,6 +197,7 @@ typedef struct s_tersoff_exchange {
 	double f_a,df_a;
 
 	t_3dvec dist_ij;
+	double d_ij2;
 	double d_ij;
 
 	double chi;
@@ -400,11 +403,15 @@ 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 get_pressure(t_moldyn *moldyn);
 int scale_volume(t_moldyn *moldyn);
 
 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 +422,19 @@ 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);