-int create_lattice(unsigned char type,int element,double mass,double lc,
- int a,int b,int c,t_atom **atom);
-int destroy_lattice(t_atom *atom);
-int thermal_init(t_atom *atom,t_random *random,int count,double t);
-int scale_velocity(t_atom *atom,int count,double t);
-double get_e_kin(t_atom *atom,int count);
-double get_e_pot(t_moldyn *moldyn);
+int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
+ u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin,
+ u8 p_type,t_part_vals *p_vals);
+int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
+ t_3dvec *r,t_3dvec *v);
+int del_atom(t_moldyn *moldyn,int tag);
+int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+ u8 p_type,t_part_vals *p_vals);
+int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+ u8 p_type,t_part_vals *p_vals);
+int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin,
+ u8 p_type,t_part_vals *p_vals);
+int destroy_atoms(t_moldyn *moldyn);
+
+int thermal_init(t_moldyn *moldyn,u8 equi_init);
+double total_mass_calc(t_moldyn *moldyn);
+double temperature_calc(t_moldyn *moldyn);
+double get_temperature(t_moldyn *moldyn);
+int scale_velocity(t_moldyn *moldyn,u8 equi_init);
+double virial_sum(t_moldyn *moldyn);
+double pressure_calc(t_moldyn *moldyn);
+int average_reset(t_moldyn *moldyn);
+int average_and_fluctuation_calc(t_moldyn *moldyn);
+int get_heat_capacity(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,u8 dir,double scale,u8 x,u8 y,u8 z);
+int scale_atoms(t_moldyn *moldyn,u8 dir,double scale,u8 x,u8 y,u8 z);
+
+double e_kin_calc(t_moldyn *moldyn);