visualization stuff

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 5f2a8db..be75aad 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -23,13 +23,17 @@
 
 #define INJECT         1
 #define NR_ATOMS       1
-#define R_C            2.0
+#define R_C            1.0
 #define T_C            10.0
-#define LCNT           2
+#define LCNT           5
+#define PRERUN         500
+#define POSTRUN                1000
 
 typedef struct s_hp {
        int a_count;    /* atom count */
        u8 quit;        /* quit mark */
+       int argc;       /* arg count */
+       char **argv;    /* args */
 } t_hp;
 
 int hook(void *moldyn,void *hook_params) {
@@ -56,7 +60,7 @@ int hook(void *moldyn,void *hook_params) {
        /* last schedule add if there is enough carbon inside */
        if(hp->a_count==(INJECT*NR_ATOMS)) {
                hp->quit=1;
-               moldyn_add_schedule(md,5000,1.0);
+               moldyn_add_schedule(md,POSTRUN,1.0);
                return 0;
        }
 
@@ -72,9 +76,17 @@ 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)*md->dim.x*0.37;
                        r.y=(rand_get_double(&(md->random))-0.5)*md->dim.y*0.37;
                        r.z=(rand_get_double(&(md->random))-0.5)*md->dim.z*0.37;
+                       r.x=(1.0*atoi(hp->argv[3])-4.5)/9.0*ALBE_LC_SI;
+                       r.y=(1.0*atoi(hp->argv[4])-4.5)/9.0*ALBE_LC_SI;
+                       r.z=(1.0*atoi(hp->argv[5])-4.5)/9.0*ALBE_LC_SI;
+                       */
+                       r.x=(rand_get_double(&(md->random))-0.5)*LC_SI;
+                       r.y=(rand_get_double(&(md->random))-0.5)*LC_SI;
+                       r.z=(rand_get_double(&(md->random))-0.5)*LC_SI;
                        /* assume valid coordinates */
                        run=0;
                        for(i=0;i<md->count;i++) {
@@ -104,10 +116,10 @@ int hook(void *moldyn,void *hook_params) {
 int main(int argc,char **argv) {
 
        /* check argv */
-       if(argc!=3) {
-               printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
-               return -1;
-       }
+       //if(argc!=3) {
+       //      printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
+       //      return -1;
+       //}
 
        /* main moldyn structure */
        t_moldyn md;
@@ -119,9 +131,6 @@ int main(int argc,char **argv) {
        t_tersoff_mult_params tp;
        t_albe_mult_params ap;
 
-       /* atom injection counter */
-       int inject;
-
        /* testing location & velocity vector */
        t_3dvec r,v;
        memset(&r,0,sizeof(t_3dvec));
@@ -325,7 +334,7 @@ int main(int argc,char **argv) {
        set_pressure(&md,BAR);
 
        /* set amount of steps to skip before average calc */
-       set_avg_skip(&md,1000);
+       set_avg_skip(&md,PRERUN);
 
        /* set p/t scaling */
        //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
@@ -338,20 +347,12 @@ int main(int argc,char **argv) {
        thermal_init(&md,TRUE);
 
        /* create the simulation schedule */
-       moldyn_add_schedule(&md,1000,1.0);
-       //moldyn_add_schedule(&md,1000,1.0);
-       //moldyn_add_schedule(&md,1000,1.0);
-       //moldyn_add_schedule(&md,1000,1.0);
-       //moldyn_add_schedule(&md,1000,1.0);
-       //moldyn_add_schedule(&md,1000,1.0);
-       /* adding atoms */
-       //for(inject=0;inject<INJECT;inject++) {
-       //      /* injecting atoms */
-       //      moldyn_add_schedule(&md,10,1.0);
-       //}
+       moldyn_add_schedule(&md,PRERUN,1.0);
 
        /* schedule hook function */
        memset(&hookparam,0,sizeof(t_hp));
+       hookparam.argc=argc;
+       hookparam.argv=argv;
        moldyn_set_schedule_hook(&md,&hook,&hookparam);
 
        /* activate logging */
@@ -360,8 +361,8 @@ int main(int argc,char **argv) {
        moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
        moldyn_set_log(&md,LOG_TEMPERATURE,1);
        moldyn_set_log(&md,LOG_PRESSURE,1);
-       moldyn_set_log(&md,VISUAL_STEP,100);
-       moldyn_set_log(&md,SAVE_STEP,100);
+       moldyn_set_log(&md,VISUAL_STEP,10);
+       moldyn_set_log(&md,SAVE_STEP,10);
        moldyn_set_log(&md,CREATE_REPORT,0);
 
        /*