sualization mods + adabtions

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 1f9bbbe..bf33e16 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -25,7 +25,9 @@
 #define NR_ATOMS       1
 #define R_C            1.0
 #define T_C            10.0
-#define LCNT           3
+#define LCNT           5
+#define PRERUN         200
+#define POSTRUN                500
 
 typedef struct s_hp {
        int a_count;    /* atom count */
@@ -58,7 +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;
        }
 
@@ -74,12 +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=(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++) {
@@ -124,9 +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));
@@ -330,7 +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);
@@ -343,17 +347,7 @@ 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));