X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.h;h=1e9db2a3ae3527e17b33b37dd03b641c5ddceeb9;hb=787848dc9bf3daa2ccb76296de904688cc504a45;hp=6fda9ceef79e9853c0967c31004a59240e83c820;hpb=452a348351ae8a2255809918a05683d2510655ce;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 6fda9ce..1e9db2a 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -117,12 +117,8 @@ typedef struct s_moldyn {
 	int (*func3b_j1)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 	int (*func3b_j2)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 	int (*func3b_j3)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-#ifdef PTHREADS
-	void *(*func3b_k1)(void *ptr);
-#else
 	int (*func3b_k1)(struct s_moldyn *moldyn,
 	                 t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
-#endif
 	int (*func3b_k2)(struct s_moldyn *moldyn,
 	                 t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
 	void *pot_params;
@@ -254,6 +250,15 @@ typedef struct s_vb {
 	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
+
 /*
  *
  *  defines
@@ -401,13 +406,17 @@ 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,
-                   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);
@@ -485,7 +494,7 @@ int bond_analyze(t_moldyn *moldyn,double *quality);
 int visual_init(t_moldyn *moldyn,char *filebase);
 int visual_bonds_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
                          void *data,u8 bc);
-#ifdef PTHREADS
+#ifdef VISUAL_THREAD
 void *visual_atoms(void *ptr);
 #else
 int visual_atoms(t_moldyn *moldyn);