X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.h;h=83414dd09fc045b99f07bca932c5c855a0d6d96b;hb=c40d54eb3e319b17b2f6174c4eddcfd6ee3a407b;hp=9f9d0f71fcd8f44985ab07960bac8d4bb34a51f5;hpb=e1348f10aff2c0bb1040108181d13fcb48db5af2;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 9f9d0f7..83414dd 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -64,8 +64,6 @@ typedef struct s_linkcell {
 	int dnlc;		/* direct neighbour lists counter */
 } t_linkcell;
 
-#include "visual/visual.h"
-
 /* moldyn schedule structure */
 typedef struct s_moldyn_schedule {
 	int count;
@@ -76,6 +74,13 @@ typedef struct s_moldyn_schedule {
 	void *hook_params;
 } t_moldyn_schedule;
 
+/* visualization structure */
+typedef struct s_visual {
+	int fd;			/* rasmol script file descriptor */
+	char fb[128];		/* basename of the save files */
+	t_3dvec dim;		/* dimensions of the simulation cell */
+} t_visual;
+
 /* moldyn main structure */
 typedef struct s_moldyn {
 	int argc;		/* number of arguments */
@@ -327,7 +332,7 @@ typedef struct s_moldyn {
 #define ALBE_R_SI		(2.82-0.14)
 #define ALBE_S_SI		(2.82+0.14)
 #define ALBE_A_SI		(3.24*EV/0.842)
-#define ALBE_B_SI		(1.842*3.24*EV/0.842)
+#define ALBE_B_SI		(-1.842*3.24*EV/0.842)
 #define ALBE_R0_SI		2.232
 #define ALBE_LAMBDA_SI		(1.4761*sqrt(2.0*1.842))
 #define ALBE_MU_SI		(1.4761*sqrt(2.0/1.842))
@@ -341,7 +346,7 @@ typedef struct s_moldyn {
 #define ALBE_R_C		(2.00-0.15)
 #define ALBE_S_C		(2.00+0.15)
 #define ALBE_A_C		(6.00*EV/1.167)
-#define ALBE_B_C		(2.167*6.00*EV/1.167)
+#define ALBE_B_C		(-2.167*6.00*EV/1.167)
 #define ALBE_R0_C		1.4276
 #define ALBE_LAMBDA_C		(2.0099*sqrt(2.0*2.167))
 #define ALBE_MU_C		(2.0099*sqrt(2.0/2.167))
@@ -353,9 +358,9 @@ typedef struct s_moldyn {
 #define ALBE_LC_C		3.566
 
 #define ALBE_R_SIC		(2.40-0.20)
-#define ALBE_S_SIC		(2.40+0.10)
+#define ALBE_S_SIC		(2.40+0.20)
 #define ALBE_A_SIC		(4.36*EV/0.847)
-#define ALBE_B_SIC		(1.847*4.36*EV/0.847)
+#define ALBE_B_SIC		(-1.847*4.36*EV/0.847)
 #define ALBE_R0_SIC		1.79
 #define ALBE_LAMBDA_SIC		(1.6991*sqrt(2.0*1.847))
 #define ALBE_MU_SIC		(1.6991*sqrt(2.0/1.847))
@@ -375,7 +380,6 @@ typedef struct s_moldyn {
 #define FCC			0x02
 #define DIAMOND			0x04
 
-
 /*
  *
  * function prototypes
@@ -417,6 +421,7 @@ 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);
 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);
@@ -468,4 +473,8 @@ int moldyn_bc_check(t_moldyn *moldyn);
 
 int get_line(int fd,char *line,int max);
 
+int visual_init(t_visual *v,char *filebase);
+int visual_atoms(t_visual *v,double time,t_atom *atom,int n);
+
 #endif
+