X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=c5cc064cedc85c1cd417b8b65a7f20fb74c44311;hb=15b4727e1137600f8f46af027aefd2b5c7a56420;hp=23b510007a91f4fa3fc65911c6d938b670eea442;hpb=115ab83cedba54af2d165b8900781b98c5326b55;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 23b5100..c5cc064 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -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;
 
 /*
@@ -401,11 +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);
 
@@ -423,9 +429,10 @@ 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);