X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fnlsop.git;a=blobdiff_plain;f=nlsop.c;h=578a1de6cf6616a373bcc2e7f8387d22b232cccf;hp=ce06cecbed604340b2a903f4402603f8e3c343f8;hb=4c5373958d4b8d38e51560ba898cfd0473d7c108;hpb=0bad4b5ad923c4254427400f7a8ec5a2e812b486

diff --git a/nlsop.c b/nlsop.c
index ce06cec..578a1de 100644
--- a/nlsop.c
+++ b/nlsop.c
@@ -55,17 +55,16 @@ int usage(void)
  puts("-n \t\t no user interaction");
  puts("-Z \t\t cryst -> amorph c diffusion in z direction");
  puts("-i \t\t no cryst to cryst diffusion");
- printf("-x <value> \t # x cells (default %d)\n",X);
- printf("-y <value> \t # y cells (default %d)\n",Y);
- printf("-z <value> \t # z cells (default %d)\n",Z);
+ printf("-x <value> \t # x cells (default %d)\n",_X);
+ printf("-y <value> \t # y cells (default %d)\n",_Y);
+ printf("-z <value> \t # z cells (default %d)\n",_Z);
  printf("-s <value> \t steps (default %d)\n",STEPS);
  printf("-d <value> \t refresh display (default %d)\n",REFRESH);
  printf("-r <value> \t amorphous influence range (default %d)\n",RANGE);
- printf("-f <value> \t pressure = <value> * 1/distance^2 (default %f)\n",A_AP);
- printf("-p <value> \t pressure offset (default %f)\n",B_AP);
- printf("-F <value> \t proportionality constant between c conc and ability to get amorphous (default %f)\n",A_CP);
+ printf("-f <value> \t stress induced amorphization influence (default %f)\n",S_D);
+ printf("-p <value> \t ballistic amorphization influence (default %f)\n",B_D);
+ printf("-F <value> \t carbon induced amorphization influence (default %f)\n",C_D);
  printf("-D <value> \t diffusion rate from cryst to amorph cells (default %f)\n",DR_AC);
- printf("-c <value> \t diffusion rate in cryst cells (default %f)\n",DR_CC);
  printf("-e <value> \t do diffusion every <value> steps (default %d)\n",DIFF_RATE);
  puts("-g <file> <step> continue simulation from file and step (step > 0)!");
  printf("-W <value> \t write every <value> steps to save file (default %d)\n",RESAVE);
@@ -76,11 +75,33 @@ int usage(void)
  puts("-P <file> \t specify implantation profile file");
  puts("-N <file> \t specify nuclear energy loss profile file");
  printf("-H <value> \t collisions per ion in simulation window (default %d)\n",CPI);
- puts("-m <value> \t specify c->a carbon saturation");
+ printf("-m <value> \t number of ion hits sputtering 3nm (default %d)\n",S_RATE);
  
  return 1;
 }
 
+int sputter(d3_lattice *d3_l)
+{
+ int i,size;
+ int offh,offl;
+
+ size=d3_l->max_x*d3_l->max_y;
+ offl=0;
+ offh=size;
+
+ for(i=0;i<d3_l->max_z-1;i++)
+ {
+  memcpy(d3_l->status+offl,d3_l->status+offh,size);
+  memcpy(d3_l->extra+offl,d3_l->extra+offh,size*sizeof(int));
+  offl=offh;
+  offh+=size;
+ }
+ memset(d3_l->status+offl,0,size);
+ memset(d3_l->extra+offl,0,size);
+
+ return 1;
+}
+
 int process_cell(d3_lattice *d3_l,u32 x,u32 y,u32 z,info *my_info,u32 nel_z)
 {
  unsigned char *thiz;
@@ -91,7 +112,7 @@ int process_cell(d3_lattice *d3_l,u32 x,u32 y,u32 z,info *my_info,u32 nel_z)
 
  thiz=d3_l->status+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
  conc=d3_l->extra+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
- p=my_info->b_ap*nel_z;
+ p=my_info->b*nel_z;
  for(i=-(my_info->range);i<=my_info->range;i++)
  {
   for(j=-(my_info->range);j<=my_info->range;j++)
@@ -99,11 +120,11 @@ int process_cell(d3_lattice *d3_l,u32 x,u32 y,u32 z,info *my_info,u32 nel_z)
    if(!(i==0 && j==0))
    {
     off=((x+d3_l->max_x+i)%d3_l->max_x)+((y+d3_l->max_y+j)%d3_l->max_x)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
-    if(*(d3_l->status+off)&AMORPH) p+=my_info->a_ap*(*(d3_l->extra+off))*URAND_MAX/(i*i+j*j);
+    if(*(d3_l->status+off)&AMORPH) p+=my_info->s*(*(d3_l->extra+off))*URAND_MAX/(i*i+j*j);
    } 
   }
  }
- p+=*conc*my_info->a_cp*URAND_MAX;
+ p+=*conc*my_info->c*URAND_MAX;
  if(!(*thiz&AMORPH))
  {
   if(get_rand(URAND_MAX)<=p) MAKE_AMORPH(thiz);
@@ -127,7 +148,7 @@ int process_cell(d3_lattice *d3_l,u32 x,u32 y,u32 z,info *my_info,u32 nel_z)
  return 1;
 }
 
-int distrib_c(d3_lattice *d3_l,info *my_info,int step,double c_ratio,u32 rj_m,u32 *rj_g)
+int distrib_c(d3_lattice *d3_l,info *my_info,int step,u32 rj_m,u32 *rj_g)
 {
  u32 x,y,z;
  int i,j,k,c;
@@ -135,14 +156,11 @@ int distrib_c(d3_lattice *d3_l,info *my_info,int step,double c_ratio,u32 rj_m,u3
  int carry;
 
  /* put one c ion somewhere in the lattice */
- if(my_info->cc<c_ratio*step)
- {
-  x=get_rand(d3_l->max_x);
-  y=get_rand(d3_l->max_y);
-  z=get_rand_reject(d3_l->max_z,rj_m,rj_g);
-  *(d3_l->extra+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)+=1;
-  (my_info->cc)++;
- }
+ x=get_rand(d3_l->max_x);
+ y=get_rand(d3_l->max_y);
+ z=get_rand_reject(d3_l->max_z,rj_m,rj_g);
+ *(d3_l->extra+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)+=1;
+ (my_info->cc)++;
 
  if(step%my_info->diff_rate==0)
  {
@@ -155,7 +173,7 @@ int distrib_c(d3_lattice *d3_l,info *my_info,int step,double c_ratio,u32 rj_m,u3
    {
     offset=i+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
     /* case amorph: amorph <- cryst diffusion */
-    if(*(d3_l->status+offset)&AMORPH && *(d3_l->extra+offset)<my_info->c_sat)
+    if(*(d3_l->status+offset)&AMORPH)
     {
      for(c=-1;c<=1;c++)
      {
@@ -185,74 +203,30 @@ int distrib_c(d3_lattice *d3_l,info *my_info,int step,double c_ratio,u32 rj_m,u3
        }
       }
      }
-     if(my_info->z_diff)
-     {
-      if(k!=0)
-      {
-       off=i+j*d3_l->max_x+(k-1)*d3_l->max_x*d3_l->max_y;
-       carry=0;
-       if(!*(d3_l->status+off)&AMORPH) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
-       if(carry!=0)
-       {
-        *(d3_l->extra+off)-=carry;
-        *(d3_l->extra+offset)+=carry;
-       }
-      }
-      if(k!=d3_l->max_z-1)
-      {
-       off=i+j*d3_l->max_x+(k+1)*d3_l->max_x*d3_l->max_y;
-       carry=0;
-       if(!*(d3_l->status+off)&AMORPH) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
-       if(carry!=0)
-       {
-        *(d3_l->extra+off)-=carry;
-        *(d3_l->extra+offset)+=carry;
-       }
-      }
-     }  
-    } else
-    /* case not amorph: cryst <-> cryst diffusion */
-    if(my_info->c_diff) {
-    /* if there is c diff, no diff in z-direction */
-    {
-     for(c=-1;c<=1;c++) 
+     /* z diff */
+     if(k!=0)
      {
-      if(c!=0)
+      off=i+j*d3_l->max_x+(k-1)*d3_l->max_x*d3_l->max_y;
+      carry=0;
+      if(!*(d3_l->status+off)&AMORPH) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
+      if(carry!=0)
       {
-       off=i+((j+c+d3_l->max_y)%d3_l->max_y)*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
-       carry=0;
-       if(!(*(d3_l->status+off)&AMORPH))
-       {
-        carry=(int)(my_info->dr_cc*(*(d3_l->extra+off)-*(d3_l->extra+offset))/2);
-        if(carry!=0)
-        {
-         *(d3_l->extra+offset)+=carry;
-         *(d3_l->extra+off)-=carry;
-        }
-       }
+       *(d3_l->extra+off)-=carry;
+       *(d3_l->extra+offset)+=carry;
       }
      }
-     for(c=-1;c<=1;c++)
+     if(k!=d3_l->max_z-1)
      {
-      if(c!=0)
+      off=i+j*d3_l->max_x+(k+1)*d3_l->max_x*d3_l->max_y;
+      carry=0;
+      if(!*(d3_l->status+off)&AMORPH) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
+     if(carry!=0)
       {
-       off=((i+c+d3_l->max_x)%d3_l->max_x)+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
-       carry=0;
-       if(!(*(d3_l->status+off)&AMORPH))
-       {
-	carry=(int)(my_info->dr_cc*(*(d3_l->extra+off)-*(d3_l->extra+offset))/2);
-	if(carry!=0)
-        {
-         *(d3_l->extra+offset)+=carry;
-	 *(d3_l->extra+off)-=carry;
-	}
-       }
+       *(d3_l->extra+off)-=carry;
+       *(d3_l->extra+offset)+=carry;
       }
      }
     }
-    /* end test */
-    }
-    /* */
    } /* for z */
   } /* for y */
  } /* for x */
@@ -373,8 +347,10 @@ int write_ac_distr(d3_lattice *d3_l,int ac_distr)
      if(*(d3_l->status+offset)&AMORPH) count+=1;
    }
   }
+#ifndef MAC
   if(ac_distr==4) dprintf(fd,"%d %d\n",z*CELL_LENGTH,count);
   else dprintf(fd,"%d %f\n",z*CELL_LENGTH,100.0*count/si_count);
+#endif
  }
  close(fd);
  
@@ -956,6 +932,7 @@ int load_from_file(char *lf,d3_lattice *d3_l,info *my_inf)
 
 int convert_file(char *cf,d3_lattice *d3_l)
 {
+#ifndef MAC
  int x,y,z;
  int c_fd;
 
@@ -976,6 +953,7 @@ int convert_file(char *cf,d3_lattice *d3_l)
   }
  }
  close(c_fd);
+#endif
 
  return 1;
 }
@@ -1081,7 +1059,7 @@ u32 get_reject_graph(info *my_info,d3_lattice *d3_l,char *file,u32 *graph) {
  free(flag);
 
 #ifdef DEBUG_INTERPOL_PROFILE
- printf("debug: (interpolated profile)\n");
+ printf("debug: %s (interpolated profile)\n",file);
  for(i=0;i<d3_l->max_z;i++) printf("%d %d\n",i,graph[i]);
 #endif
 
@@ -1127,7 +1105,7 @@ int main(int argc,char **argv)
  d3_lattice d3_l;
  info my_info;
  unsigned char mode;
- double c_ratio;
+ //double c_ratio;
 #ifdef USE_DFB_API
  int max_extra;
 #endif
@@ -1136,24 +1114,21 @@ int main(int argc,char **argv)
  u32 ne_max,ip_max;
  u32 nel_z;
 
- d3_l.max_x=X;
- d3_l.max_y=Y;
- d3_l.max_z=Z;
+ d3_l.max_x=_X;
+ d3_l.max_y=_Y;
+ d3_l.max_z=_Z;
  my_info.steps=STEPS;
  my_info.range=RANGE;
  refresh=REFRESH;
  resave=RESAVE;
- my_info.z_diff=0;
- my_info.c_diff=1;
- my_info.a_ap=A_AP;
- my_info.b_ap=B_AP;
- my_info.a_cp=A_CP;
+ my_info.s=S_D;
+ my_info.b=B_D;
+ my_info.c=C_D;
  my_info.cc=CC;
  my_info.dr_ac=DR_AC;
- my_info.dr_cc=DR_CC;
  my_info.diff_rate=DIFF_RATE;
  my_info.cpi=CPI;
- my_info.c_sat=C_SAT;
+ my_info.s_rate=S_RATE;
  nowait=0;
  quit=0;
  escape=0;
@@ -1170,6 +1145,10 @@ int main(int argc,char **argv)
  ne_max=0;
  ip_max=0;
 
+#ifdef MORE_PRINTF
+ printf("reading argv ...");
+#endif
+
  for(i=1;i<argc;i++)
  {
   if(argv[i][0]=='-')
@@ -1191,13 +1170,6 @@ int main(int argc,char **argv)
     case 'z':
      d3_l.max_z=atoi(argv[++i]);
      break;
-    case 'Z':
-     my_info.z_diff=1;
-     break;
-    case 'i':
-     my_info.c_diff=0;
-     my_info.dr_cc=0;
-     break;
     case 's':
      my_info.steps=atoi(argv[++i]);
      break;
@@ -1208,13 +1180,13 @@ int main(int argc,char **argv)
      my_info.range=atoi(argv[++i]);
      break;
     case 'f':
-     my_info.a_ap=atof(argv[++i]);
+     my_info.s=atof(argv[++i]);
      break;
     case 'p':
-     my_info.b_ap=atof(argv[++i]);
+     my_info.b=atof(argv[++i]);
      break;
     case 'F':
-     my_info.a_cp=atof(argv[++i]);
+     my_info.c=atof(argv[++i]);
      break;
     case 'W':
      resave=atoi(argv[++i]);
@@ -1227,9 +1199,6 @@ int main(int argc,char **argv)
     case 'D':
      my_info.dr_ac=atof(argv[++i]);
      break;
-    case 'c':
-     my_info.dr_cc=atof(argv[++i]);
-     break;
     case 'e':
      my_info.diff_rate=atoi(argv[++i]);
      break;
@@ -1256,7 +1225,7 @@ int main(int argc,char **argv)
      my_info.cpi=atoi(argv[++i]);
      break;
     case 'm':
-     my_info.c_sat=atoi(argv[++i]);
+     my_info.s_rate=atoi(argv[++i]);
      break;
     default:
      usage();
@@ -1265,6 +1234,10 @@ int main(int argc,char **argv)
   } else usage();
  }
 
+#ifdef MORE_PRINTF
+ printf(" done\n");
+#endif
+
  x=d3_l.max_x/2-1;
  y=d3_l.max_y/2-1;
  z=d3_l.max_z/2-1;
@@ -1277,9 +1250,18 @@ int main(int argc,char **argv)
  }
 #endif
 
+#ifdef MORE_PRINTF
+ printf("rand init ...");
+#endif
+
  if(!strcmp(r_file,"")) rand_init(NULL);
  else rand_init(r_file);
 
+#ifdef MORE_PRINTF
+ printf(" done\n");
+ printf("allocating data ...");
+#endif
+
  if(!strcmp(l_file,""))
  {
   i=d3_l.max_x*d3_l.max_y*d3_l.max_z;
@@ -1308,12 +1290,16 @@ int main(int argc,char **argv)
    convert_file(c_file,&d3_l);
    puts("done");
    return 1;
-  } 
+  }
 #ifdef USE_DFB_API
   else d3_lattice_init(&argc,argv,&d3_l);
 #endif
  }
 
+#ifdef MORE_PRINTF
+ printf(" done\n");
+#endif
+
 #ifdef USE_DFB_API
  d3_event_init(&d3_l);
 #endif
@@ -1323,17 +1309,15 @@ int main(int argc,char **argv)
  sprintf(s_txt,"steps: %d",my_info.steps);
  sprintf(dose_txt,"dose: %.2fe+17 C/cm²",my_info.steps*1.0/(d3_l.max_x*d3_l.max_y*CELL_LENGTH*CELL_LENGTH*1000));
  sprintf(r_txt,"pressure range: %d",my_info.range);
- sprintf(stress_txt,"stress term: %f",my_info.a_ap);
- sprintf(ballistic_txt,"ballistic term: %f",my_info.b_ap);
- sprintf(carbon_txt,"carbon term: %f",my_info.a_cp);
+ sprintf(stress_txt,"stress term: %f",my_info.s);
+ sprintf(ballistic_txt,"ballistic term: %f",my_info.b);
+ sprintf(carbon_txt,"carbon term: %f",my_info.c);
  sprintf(dr_ac_txt,"a/c diffusion rate: %f",my_info.dr_ac);
- if(my_info.c_diff!=0) sprintf(dr_cc_txt,"c/c diffusion rate: %f",my_info.dr_cc);
- else sprintf(dr_cc_txt,"c/c diffusion rate: none");
- sprintf(zdiff_txt,"diffusion in z direction: %c",my_info.z_diff?'y':'n');
+ sprintf(zdiff_txt,"diffusion in z direction: yes");
  sprintf(diff_txt,"diffusion every %d steps",my_info.diff_rate);
  strcpy(mode_txt,"view: a/c mode");
  sprintf(hpi_txt,"hits per ion: %d",my_info.cpi);
- sprintf(csat_txt,"carbon saturation: %d",my_info.c_sat);
+ sprintf(csat_txt,"sputter rate (3nm/#c): %d",my_info.s_rate);
  arg_v[1]=mode_txt;
  arg_v[2]=xyz_txt;
  arg_v[3]=status_txt;
@@ -1361,6 +1345,10 @@ int main(int argc,char **argv)
  arg_v[25]=NULL;
 #endif
 
+#ifdef MORE_PRINTF
+ printf("random rejection graphs ...");
+#endif
+
  /* compute graphs for random number rejection method */
  if((c_profile=(u32 *)malloc(d3_l.max_z*sizeof(unsigned int)))==NULL)
  {
@@ -1375,14 +1363,30 @@ int main(int argc,char **argv)
  ip_max=get_reject_graph(&my_info,&d3_l,p_file,c_profile);
  ne_max=get_reject_graph(&my_info,&d3_l,n_e_file,n_e_loss);
 
+#ifdef MORE_PRINTF
+ printf(" done\n");
+#endif
+
+
  if((!strcmp(l_file,""))||(c_step))
  {
-  /* calculate ratio of c_simwindow / c_total */
-  if(get_c_ratio(&c_ratio,p_file,&my_info,&d3_l)!=1)
+
+  /* this should be obsolete - z is high enough - we check now! */
+  if(c_profile[d3_l.max_z-1]!=0)
   {
-   puts("failed calculating ratio");
+   printf("max_z (%d) too small - sputtering not possible\n",d3_l.max_z);
    return -1;
   }
+  /* calculate ratio of c_simwindow / c_total */
+  //if(get_c_ratio(&c_ratio,p_file,&my_info,&d3_l)!=1)
+  //{
+  // puts("failed calculating ratio");
+  // return -1;
+  //}
+
+  /* sputtering realy possible ?*/
+  if(n_e_loss[d3_l.max_z-1]!=0)
+   printf("warning: max_z (%d) too small - there may be amorphous volumes\n",d3_l.max_z);
 
 #ifdef DEBUG_RAND
  i=0;
@@ -1402,9 +1406,16 @@ int main(int argc,char **argv)
  }
 #endif
 
+#ifdef MORE_PRINTF
+  printf("starting simulation ... now! :)\n");
+#endif
+
   i=(c_step?c_step:0);
   while((i<my_info.steps) && (quit==0) && (escape==0))
   {
+#ifdef MORE_PRINTF
+   if(i%refresh==0) printf("step: %d\n",i);
+#endif
    for(j=0;j<my_info.cpi;j++)
    {
     x_c=get_rand(d3_l.max_x);
@@ -1414,7 +1425,7 @@ int main(int argc,char **argv)
     nel_z=URAND_MAX*(1.0*n_e_loss[z_c]/ne_max);
     process_cell(&d3_l,x_c,y_c,z_c,&my_info,nel_z);
    }
-   distrib_c(&d3_l,&my_info,i,c_ratio,ip_max,c_profile);
+   distrib_c(&d3_l,&my_info,i,ip_max,c_profile);
 #ifdef USE_DFB_API
    if(i%refresh==0)
    {
@@ -1435,6 +1446,7 @@ int main(int argc,char **argv)
 #endif
    }
    i++;
+   if(i%my_info.s_rate==0) sputter(&d3_l);
   }
  }