double t_sum; /* sum over all t */
double t_avg; /* average value of t */
+ /* for sale! */
t_virial gvir; /* global virial (absolute coordinates) */
- double gv;
- double gv_sum;
- double gv_avg;
-
- double gp; /* pressure computed from global virial */
- double gp_sum; /* sum over all gp */
- double gp_avg; /* average value of gp */
+ //double gv;
+ //double gv_sum;
+ //double gv_avg;
+ double sale1;
+ double sale2;
+ double sale3;
+
+ // gp stuff exchanged by kinetic energies
+ //double gp; /* pressure computed from global virial */
+ //double gp_sum; /* sum over all gp */
+ //double gp_avg; /* average value of gp */
+ double ekinx;
+ double ekiny;
+ double ekinz;
t_virial vir; /* actual virial */
double virial;
int fd;
} t_vb;
+typedef struct s_part_vals {
+ double r;
+ t_3dvec p;
+ t_3dvec d;
+} t_part_vals;
+
+#define PART_INSIDE_R 1
+#define PART_OUTSIDE_R 2
+#define PART_INSIDE_D 3
+#define PART_OUTSIDE_D 4
+
/*
*
* defines
int moldyn_log_shutdown(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 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);
-int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
-int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
+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);