X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fnlsop.git;a=blobdiff_plain;f=nlsop.c;h=146c4eebc73016090db48a71f2261fed2bd3cd5c;hp=fc34c8ad36801e84f69f681d904fae9bad24d29f;hb=65f454e2e690473128d65b9f6859e4a354a1e38a;hpb=c5b9953db14e79a0c8457b2f7ca7bbc54e35d619

diff --git a/nlsop.c b/nlsop.c
index fc34c8a..146c4ee 100644
--- a/nlsop.c
+++ b/nlsop.c
@@ -55,9 +55,9 @@ 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);
@@ -65,7 +65,6 @@ int usage(void)
  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);
@@ -204,74 +203,30 @@ int distrib_c(d3_lattice *d3_l,info *my_info,int step,u32 rj_m,u32 *rj_g)
        }
       }
      }
-     if(my_info->z_diff)
+     /* z diff */
+     if(k!=0)
      {
-      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)
       {
-       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++) 
-     {
-      if(c!=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 */
@@ -392,9 +347,11 @@ 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);
+#ifdef ATPROZ
   else dprintf(fd,"%d %f\n",z*CELL_LENGTH,100.0*count/si_count);
+#else
+  else dprintf(fd,"%d %d\n",z*CELL_LENGTH,count/(d3_l->max_x*d3_l->max_y));
 #endif
  }
  close(fd);
@@ -977,7 +934,6 @@ 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;
 
@@ -998,7 +954,6 @@ int convert_file(char *cf,d3_lattice *d3_l)
   }
  }
  close(c_fd);
-#endif
 
  return 1;
 }
@@ -1111,12 +1066,45 @@ u32 get_reject_graph(info *my_info,d3_lattice *d3_l,char *file,u32 *graph) {
  return max;
 }
 
+int get_amorphous_layer_info(d3_lattice *d3_l,int *sai,int *sacl,int *eacl) {
+  int i,j,a,oend,nend,count;
+  unsigned char sacl_is_set=0;
+  unsigned char eacl_is_set=0;
+  unsigned char sai_is_set=0;
+
+  a=d3_l->max_x*d3_l->max_y;
+  nend=a;
+  oend=0;
+
+  for(i=0;i<d3_l->max_z;i++) {
+    count=0;
+    for(j=oend;j<nend;j++) if(*(d3_l->status+j)&AMORPH) count++;
+    oend=nend;
+    nend+=a;
+    if((count>=A_START*a)&&(!sai_is_set)) {
+      *sai=i;
+      sai_is_set=1;
+    }
+    if((count>=AC_START*a)&&(!sacl_is_set)) {
+      *sacl=i;
+      sacl_is_set=1;
+    }
+    if((count<=A_END*a)&&(sacl_is_set)&&(!eacl_is_set)) {
+      *eacl=i;
+      eacl_is_set=1;
+    }
+    if((eacl_is_set)&&(count>=A_END*a)) eacl_is_set=0;
+  }
+  return 1;
+}
+
 int main(int argc,char **argv)
 {
  u32 x,y,z,x_c,y_c,z_c;
  int i,j,quit,escape,switchmode,nowait,bmp,ac_distr;
  int refresh,resave;
  int c_step;
+ int sai,sacl,eacl;
  char s_file[MAX_CHARS];
  char s_file_tmp[MAX_CHARS];
  char l_file[MAX_CHARS];
@@ -1140,17 +1128,19 @@ int main(int argc,char **argv)
  char zdiff_txt[MAX_TXT];
  char diff_txt[MAX_TXT];
  char dr_ac_txt[MAX_TXT];
- char dr_cc_txt[MAX_TXT];
  char dose_txt[MAX_TXT];
  char mode_txt[MAX_TXT];
  char hpi_txt[MAX_TXT];
- char csat_txt[MAX_TXT];
+ char srate_txt[MAX_TXT];
+ char start_ai_txt[MAX_TXT];
+ char start_acl_txt[MAX_TXT];
+ char end_acl_txt[MAX_TXT];
  char *arg_v[MAX_ARGV];
 #endif
  d3_lattice d3_l;
  info my_info;
  unsigned char mode;
- //double c_ratio;
+ double c_ratio;
 #ifdef USE_DFB_API
  int max_extra;
 #endif
@@ -1158,22 +1148,20 @@ int main(int argc,char **argv)
  u32 *n_e_loss;
  u32 ne_max,ip_max;
  u32 nel_z;
+ unsigned char do_sputter;
 
- 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.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.s_rate=S_RATE;
@@ -1192,6 +1180,10 @@ int main(int argc,char **argv)
  mode=0;
  ne_max=0;
  ip_max=0;
+ sai=0;
+ sacl=0;
+ eacl=0;
+ do_sputter=1;
 
 #ifdef MORE_PRINTF
  printf("reading argv ...");
@@ -1218,13 +1210,6 @@ 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;
@@ -1254,9 +1239,6 @@ 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;
@@ -1308,23 +1290,18 @@ int main(int argc,char **argv)
  }
 #endif
 
-#ifdef MORE_PRINTF
- printf("rand init ...");
-#endif
-
+ printf("random api init ...");
  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;
 #ifdef USE_DFB_API
+  printf("d3 lattice init ...");
   d3_lattice_init(&argc,argv,&d3_l);
+  printf(" done\n");
 #endif
   if((d3_l.status=(unsigned char *)malloc(i*sizeof(unsigned char)))==NULL)
   {
@@ -1340,7 +1317,9 @@ int main(int argc,char **argv)
   memset(d3_l.extra,0,i*sizeof(int));
  } else
  {
+  printf("loading file ...");
   load_from_file(l_file,&d3_l,&my_info);
+  printf(" done\n");
   if(convert) 
   {   
    if(!strcmp(c_file,"")) sprintf(c_file,"%s_gnuplot",l_file);
@@ -1350,34 +1329,36 @@ int main(int argc,char **argv)
    return 1;
   }
 #ifdef USE_DFB_API
-  else d3_lattice_init(&argc,argv,&d3_l);
+  printf("d3 lattice init ...");
+  d3_lattice_init(&argc,argv,&d3_l);
+  printf(" done\n");
 #endif
  }
 
-#ifdef MORE_PRINTF
- printf(" done\n");
-#endif
-
 #ifdef USE_DFB_API
+ printf("event init ...");
  d3_event_init(&d3_l);
+ printf(" done\n");
 #endif
 
 #ifdef USE_DFB_API
  strcpy(a_txt,"args:");
  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(r_txt,"stress influence range: %d",my_info.range);
  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,"sputter rate (3nm/#c): %d",my_info.s_rate);
+ sprintf(srate_txt,"sputter rate (3nm/#c): %d",my_info.s_rate);
+ get_amorphous_layer_info(&d3_l,&sai,&sacl,&eacl);
+ sprintf(start_ai_txt,"start of a-inclusions: %d nm (%d)",3*sai,sai);
+ sprintf(start_acl_txt,"start of a-layer: %d nm (%d)",3*sacl,sacl);
+ sprintf(end_acl_txt,"end of a-layer: %d nm (%d)",3*eacl,eacl);
  arg_v[1]=mode_txt;
  arg_v[2]=xyz_txt;
  arg_v[3]=status_txt;
@@ -1391,25 +1372,22 @@ int main(int argc,char **argv)
  arg_v[11]=dose_txt;
  arg_v[12]=diff_txt;
  arg_v[13]=zdiff_txt;
- arg_v[14]=r_txt;
+ arg_v[14]=dr_ac_txt;
  arg_v[15]=ballistic_txt;
  arg_v[16]=carbon_txt;
  arg_v[17]=stress_txt;
- arg_v[18]=dr_ac_txt;
- arg_v[19]=dr_cc_txt;
- arg_v[20]=hpi_txt;
- arg_v[21]=csat_txt;
- arg_v[22]=NULL;
- arg_v[23]=NULL;
- arg_v[24]=NULL;
+ arg_v[18]=r_txt;
+ arg_v[19]=hpi_txt;
+ arg_v[20]=srate_txt;
+ arg_v[21]=NULL;
+ arg_v[22]=start_ai_txt;
+ arg_v[23]=start_acl_txt;
+ arg_v[24]=end_acl_txt;
  arg_v[25]=NULL;
 #endif
 
-#ifdef MORE_PRINTF
- printf("random rejection graphs ...");
-#endif
-
  /* compute graphs for random number rejection method */
+ printf("random rejection graphs ...");
  if((c_profile=(u32 *)malloc(d3_l.max_z*sizeof(unsigned int)))==NULL)
  {
   puts("failed allocating memory for carbon profile graph");
@@ -1422,11 +1400,7 @@ 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))
  {
@@ -1435,14 +1409,14 @@ int main(int argc,char **argv)
   if(c_profile[d3_l.max_z-1]!=0)
   {
    printf("max_z (%d) too small - sputtering not possible\n",d3_l.max_z);
-   return -1;
+   do_sputter=0;
   }
   /* 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;
-  //}
+  if(!do_sputter)
+  {
+   get_c_ratio(&c_ratio,p_file,&my_info,&d3_l);
+   printf("calculated c ratio: %f\n",c_ratio);
+  }
 
   /* sputtering realy possible ?*/
   if(n_e_loss[d3_l.max_z-1]!=0)
@@ -1460,6 +1434,9 @@ int main(int argc,char **argv)
 #endif
 #ifdef DEBUG_NORM
   printf("%d\n",get_rand(d3_l.max_z));
+#endif
+#ifdef DEBUG_LINEAR
+  printf("%d\n",get_rand_lgp(d3_l.max_z,1,0));
 #endif
  if(i==10000000) return 1;
  i++;
@@ -1489,11 +1466,15 @@ int main(int argc,char **argv)
 #ifdef USE_DFB_API
    if(i%refresh==0)
    {
-    sprintf(xyz_txt,"x: %d  y: %d  z: %d",x+1,y+1,z+1);
+    sprintf(xyz_txt,"x: %d  y: %d  z: %d (%d nm)",x+1,y+1,z+1,z*3);
     sprintf(status_txt,"status: %c",(*(d3_l.status+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y)&AMORPH)?'a':'c');
-    sprintf(conc_txt,"conc: %d",*(d3_l.extra+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y));
+    sprintf(conc_txt,"carbon: %d",*(d3_l.extra+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y));
     sprintf(steps_txt,"step: %d",i);
     sprintf(cc_txt,"total c: %d",my_info.cc);
+    get_amorphous_layer_info(&d3_l,&sai,&sacl,&eacl);
+    sprintf(start_ai_txt,"start of a-inclusions: %d nm (%d)",3*sai,sai);
+    sprintf(start_acl_txt,"start of a-layer: %d nm (%d)",3*sacl,sacl);
+    sprintf(end_acl_txt,"end of a-layer: %d nm (%d)",3*eacl,eacl);
     d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,0,NULL,0,NULL,0);
    }
 #endif
@@ -1506,7 +1487,7 @@ int main(int argc,char **argv)
 #endif
    }
    i++;
-   if(i%my_info.s_rate==0) sputter(&d3_l);
+   if((do_sputter)&(i%my_info.s_rate==0)) sputter(&d3_l);
   }
  }
 
@@ -1518,14 +1499,20 @@ int main(int argc,char **argv)
 
 #ifdef USE_DFB_API
  /* allocating buffer for pressure values */
+ printf("allocating buffer for preassure values ...");
  if((d3_l.v_ptr=malloc(d3_l.max_x*d3_l.max_y*d3_l.max_z*sizeof(unsigned char)))==NULL)
  {
   puts("cannot allocate buffer for pressure values");
   return -1;
  }
+ printf(" done\n");
  /* calc values */
+ printf("calculating preassure values ...");
  calc_pressure(&d3_l,my_info.range);
+ printf(" done\n");
+ printf("finding maximum carbon concentration ...");
  max_extra=calc_max_extra(&d3_l);
+ printf(" done\n");
 
  while((quit==0) && (escape==0) && (nowait==0))
  {
@@ -1535,9 +1522,9 @@ int main(int argc,char **argv)
   if(switchmode==2) mode=2;
   if(switchmode==3) mode=3;
   /* end of bahh! */
-  sprintf(xyz_txt,"x: %d  y: %d  z: %d",x+1,y+1,z+1);
+  sprintf(xyz_txt,"x: %d  y: %d  z: %d (%d nm)",x+1,y+1,z+1,z*3);
   sprintf(status_txt,"status: %c",(*(d3_l.status+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y)&AMORPH)?'a':'c');
-  sprintf(conc_txt,"conc: %d",*(d3_l.extra+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y));
+  sprintf(conc_txt,"carbon: %d",*(d3_l.extra+x+y*d3_l.max_x+z*d3_l.max_x*d3_l.max_y));
   sprintf(steps_txt,"step: end");
   sprintf(cc_txt,"total c: %d",my_info.cc);
   if(switchmode==0) strcpy(mode_txt,"view: a/c mode");