X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=0022208e30076d5ad232e0b8a6dcfdaba84d361b;hb=177cf8b5cb5a3c59e2330327b628937540f123ac;hp=e9f1495355df4dad8a44f3779f678649b328a99d;hpb=c1a1e7ec0bdad968f7dbf80329740ec8843e3477;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index e9f1495..0022208 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -23,7 +23,9 @@ typedef struct s_atom {
 } t_atom;
 
 typedef struct s_linkcell {
+	int listfd;
 	int nx,ny,nz;
+	int cells;
 	double x,y,z;
 	t_list *subcell;
 } t_linkcell;
@@ -53,6 +55,7 @@ typedef struct s_moldyn {
 	/* energy */
 	double energy;
 	/* logging & visualization */
+	t_visual vis;
 	unsigned char lvstat;
 	unsigned int ewrite;
 	char efb[64];
@@ -71,6 +74,8 @@ typedef struct s_moldyn {
 	void *visual;
 	/* moldyn general status */
 	unsigned char status;
+	/* random */
+	t_random random;
 } t_moldyn;
 
 typedef struct s_ho_params {
@@ -102,6 +107,7 @@ typedef struct s_lj_params {
 
 #define MOLDYN_TEMP			273.0
 #define MOLDYN_TAU			1.0e-15
+#define MOLDYN_CUTOFF			10.0e-9
 #define MOLDYN_RUNS			1000000
 
 #define MOLDYN_INTEGRATE_VERLET		0x00
@@ -132,13 +138,14 @@ typedef struct s_lj_params {
 
 int moldyn_usage(char **argv);
 int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv);
-int moldyn_log_init(t_moldyn *moldyn,void *v);
+int moldyn_log_init(t_moldyn *moldyn);
+int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
 int moldyn_shutdown(t_moldyn *moldyn);
 
 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_moldyn *moldyn,t_random *random);
+int thermal_init(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn);
 double get_e_kin(t_atom *atom,int count);
 double get_e_pot(t_moldyn *moldyn);