X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=sic.c;fp=sic.c;h=6e6369fbe7f79f222bb810275a1cb13660096cb9;hp=7855cc2e38eb81ab935c2bbd38c1746b10e2e52a;hb=c40d54eb3e319b17b2f6174c4eddcfd6ee3a407b;hpb=97f4b6d802dc13e511f30adbaa25a7892289b0ff

diff --git a/sic.c b/sic.c
index 7855cc2..6e6369f 100644
--- a/sic.c
+++ b/sic.c
@@ -8,7 +8,6 @@
 #include <math.h>
  
 #include "moldyn.h"
-#include "posic.h"
 
 /* potential */
 #include "potentials/harmonic_oscillator.h"
@@ -37,11 +36,11 @@
 #define INJ_OFFSET	(ALBE_LC_SI/8.0)
 #define RELAX_S		20
 
-#define LCNTX		5
-#define LCNTY		5
-#define LCNTZ		5
+#define LCNTX		9
+#define LCNTY		9
+#define LCNTZ		9
 #define PRERUN		10
-#define POSTRUN		2000
+#define POSTRUN		4000
 
 #define R_TITLE		"Silicon self-interstitial"
 #define LOG_E		10
@@ -57,7 +56,21 @@ typedef struct s_hp {
 	char **argv;	/* args */
 } t_hp;
 
-int hook(void *moldyn,void *hook_params) {
+int hook_del_atom(void *moldyn,void *hook_params) {
+
+	t_moldyn *md;
+	t_hp *hp;
+
+	md=moldyn;
+	hp=hook_params;
+
+	set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+	del_atom(md,2);
+
+	return 0;
+}
+
+int hook_add_atom(void *moldyn,void *hook_params) {
 
 	t_moldyn *md;
 	t_3dvec r,v,dist;
@@ -97,11 +110,14 @@ int hook(void *moldyn,void *hook_params) {
 	for(j=0;j<NR_ATOMS;j++) {
 		run=1;
 		while(run) {
-			r.x=(rand_get_double(&(md->random))-0.5)*INJ_LENX;
+			r.x=1.0/8.0*ALBE_LC_SI;
+			r.y=-1.0/8.0*ALBE_LC_SI;
+			r.z=-1.0/8.0*ALBE_LC_SI;
+			//r.x=(rand_get_double(&(md->random))-0.5)*INJ_LENX;
 			r.x+=INJ_OFFSET;
-			r.y=(rand_get_double(&(md->random))-0.5)*INJ_LENY;
+			//r.y=(rand_get_double(&(md->random))-0.5)*INJ_LENY;
 			r.y+=INJ_OFFSET;
-			r.z=(rand_get_double(&(md->random))-0.5)*INJ_LENZ;
+			//r.z=(rand_get_double(&(md->random))-0.5)*INJ_LENZ;
 			r.z+=INJ_OFFSET;
 			/* assume valid coordinates */
 			run=0;
@@ -375,7 +391,9 @@ int main(int argc,char **argv) {
 	memset(&hookparam,0,sizeof(t_hp));
 	hookparam.argc=argc;
 	hookparam.argv=argv;
-	moldyn_set_schedule_hook(&md,&hook,&hookparam);
+	moldyn_set_schedule_hook(&md,&hook_add_atom,&hookparam);
+	//moldyn_set_schedule_hook(&md,&hook_del_atom,&hookparam);
+	//moldyn_add_schedule(&md,POSTRUN,1.0);
 
 	/* activate logging */
 	moldyn_set_log_dir(&md,argv[1]);