prepared another way of carbon injection

diff --git a/sic.c b/sic.c
index 751cb066d10ea97e3b19334875ba1a9f031edb35..6dc00274419ea5eb5e333bcae3e780e2e0651f4f 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -21,16 +21,17 @@
 #include "potentials/tersoff.h"
 #endif
 
-#define INJECT         160
-#define NR_ATOMS       10
+#define INJECT         1600
+#define NR_ATOMS       1
+#define R_C            2.0
+#define T_C            10.0
+#define LCNT           20
 
 typedef struct s_hp {
        int a_count;    /* atom count */
        u8 quit;        /* quit mark */
 } t_hp;
 
-#define TC             50
-
 int hook(void *moldyn,void *hook_params) {
 
        t_moldyn *md;
@@ -55,30 +56,36 @@ 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,10000,1.0);
+               moldyn_add_schedule(md,5000,1.0);
                return 0;
        }
 
        /* more relaxing time for too high temperatures */
-       if(md->t-md->t_ref>TC) {
-               moldyn_add_schedule(md,100,1.0);
+       if(md->t-md->t_ref>T_C) {
+               moldyn_add_schedule(md,10,1.0);
                return 0;
        }
 
        /* inject carbon atoms */
-       printf("injecting another 10 carbon atoms ...\n");
+       printf("injecting another %d carbon atoms ...(-> %d / %d)\n",
+              NR_ATOMS,hp->a_count+NR_ATOMS,INJECT*NR_ATOMS);
        for(j=0;j<NR_ATOMS;j++) {
                run=1;
                while(run) {
-                       r.x=rand_get_double(&(md->random))*md->dim.x*0.37;
-                       r.y=rand_get_double(&(md->random))*md->dim.y*0.37;
-                       r.z=rand_get_double(&(md->random))*md->dim.z*0.37;
+                       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;
+                       /* assume valid coordinates */
+                       run=0;
                        for(i=0;i<md->count;i++) {
                                atom=&(md->atom[i]);
                                v3_sub(&dist,&(atom->r),&r);
                                d=v3_absolute_square(&dist);
-                               if(d>1.0)
-                                       run=0;
+                               /* reject coordinates */
+                               if(d<R_C) {
+                                       run=1;
+                                       break;
+                               }
                        }
                }
                v.x=0; v.y=0; v.z=0;
@@ -89,7 +96,7 @@ int hook(void *moldyn,void *hook_params) {
        hp->a_count+=NR_ATOMS;
 
        /* add schedule for simulating injected atoms ;) */
-       moldyn_add_schedule(md,100,1.0);
+       moldyn_add_schedule(md,10,1.0);
 
        return 0;
 }
@@ -231,13 +238,13 @@ int main(int argc,char **argv) {
 
        /* set (initial) dimensions of simulation volume */
 #ifdef ALBE
-       set_dim(&md,20*ALBE_LC_SI,20*ALBE_LC_SI,20*ALBE_LC_SI,TRUE);
-       //set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
-       //set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,TRUE);
+       set_dim(&md,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,LCNT*ALBE_LC_SI,TRUE);
+       //set_dim(&md,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,LCNT*ALBE_LC_C,TRUE);
+       //set_dim(&md,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,LCNT*ALBE_LC_SIC,TRUE);
 #else
-       //set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
-       //set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
-       set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
+       //set_dim(&md,LCNT*LC_SI,LCNT*LC_SI,LCNT*LC_SI,TRUE);
+       //set_dim(&md,LCNT*LC_C,LCNT*LC_C,LCNT*LC_C,TRUE);
+       set_dim(&md,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,LCNT*TM_LC_SIC,TRUE);
 #endif
 
        /* set periodic boundary conditions in all directions */
@@ -252,8 +259,8 @@ int main(int argc,char **argv) {
 #endif
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
        //               ATOM_ATTR_2BP|ATOM_ATTR_HB,
-                      0,20,20,20,NULL);
-       //               1,8,8,8,NULL);
+                      0,LCNT,LCNT,LCNT,NULL);
+       //               1,LCNT,LCNT,LCNT,NULL);
 
        /* create zinkblende structure */
        /*
@@ -261,20 +268,20 @@ int main(int argc,char **argv) {
        r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
        create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-                      0,8,8,8,&r);
+                      0,LCNT,LCNT,LCNT,&r);
        r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
        create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-                      1,8,8,8,&r);
+                      1,LCNT,LCNT,LCNT,&r);
 #else
        r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
        create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-                      0,8,8,8,&r);
+                      0,LCNT,LCNT,LCNT,&r);
        r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
        create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-                      1,8,8,8,&r);
+                      1,LCNT,LCNT,LCNT,&r);
 #endif
        */
 
@@ -318,7 +325,7 @@ int main(int argc,char **argv) {
        set_pressure(&md,BAR);
 
        /* set amount of steps to skip before average calc */
-       set_avg_skip(&md,500);
+       set_avg_skip(&md,1000);
 
        /* set p/t scaling */
        //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);