X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=538e0eba8863bbb69f1071b72f07584e57a74dbb;hb=dfb47bde6bf974d1b231048ec8bcda712404ccc1;hp=d065d43e2d3420a79df50ae334f68a8ff43800dc;hpb=9724c27ae4c4247b40d275f389a54d9fa02fa677;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index d065d43..538e0eb 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -258,17 +258,38 @@ typedef struct s_vb {
 	int fd;
 } t_vb;
 
-typedef struct s_part_vals {
+typedef struct s_part_params {
+	u8 type;
 	double r;
 	t_3dvec p;
 	t_3dvec d;
-} t_part_vals;
+} t_part_params;
 
 #define PART_INSIDE_R   1
 #define PART_OUTSIDE_R  2
 #define PART_INSIDE_D   3
 #define PART_OUTSIDE_D  4
 
+typedef struct s_defect_params {
+	u8 type;
+	u8 stype;
+	double od;
+	double dd;
+	int element;
+	u8 brand;
+	u8 attr;
+} t_defect_params;
+
+#define DEFECT_TYPE_0D	1
+#define DEFECT_TYPE_1D	2
+#define DEFECT_TYPE_2D	3
+#define DEFECT_TYPE_3D	4
+
+#define DEFECT_STYPE_DB_X	1
+#define DEFECT_STYPE_DB_Y	2
+#define DEFECT_STYPE_DB_Z	3
+#define DEFECT_STYPE_DB_R	4
+
 /*
  *
  *  defines
@@ -415,18 +436,18 @@ int moldyn_set_report(t_moldyn *moldyn,char *author,char *title);
 int moldyn_set_log(t_moldyn *moldyn,u8 type,int timer);
 int moldyn_log_shutdown(t_moldyn *moldyn);
 
-int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
+int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,
                    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_part_params *p_params,t_defect_params *d_params);
+int add_atom(t_moldyn *moldyn,int element,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);
+               t_part_params *p_params,t_defect_params *d_params);
 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);
+             t_part_params *p_params,t_defect_params *d_params);
 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);
+                 t_part_params *p_params,t_defect_params *d_params);
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn,u8 equi_init);