X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fnlsop.git;a=blobdiff_plain;f=nlsop.c;h=d08afda944f548ef49aa2fa1d420404260392697;hp=2d093069f1c2ee5c24b421e3746b01d18f8efd69;hb=b6061ee8aa68091a0cea6e3bf9691e27a1d52d6c;hpb=126057c72d3dcf4cea9f5e46f36606289703bd17

diff --git a/nlsop.c b/nlsop.c
index 2d09306..d08afda 100644
--- a/nlsop.c
+++ b/nlsop.c
@@ -29,6 +29,10 @@
 #define MAKE_AMORPH(N) *(N)|=AMORPH
 #define MAKE_CRYST(N) *(N)&=~AMORPH
 
+/* test globals - get removed or included in my_info struct later */
+int amorph_count;
+int cryst_count;
+
 int usage(void)
 {
  puts("usage:");
@@ -40,23 +44,17 @@ int usage(void)
  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 display x (default %d)\n",X/2-1);
- printf("-Y <value> \t display y (default %d)\n",Y/2-1);
- printf("-Z <value> \t display z (default %d)\n",Z/2-1);
- */
  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("-A <value> \t slope of linear c distribution (default %f)\n",A_CD);
  printf("-B <value> \t linear c distribution offset (default %f)\n",B_CD);
- /*
- printf("-C <value> \t initial c concentration (default %d)\n",CC);
- */
  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);
  printf("-W <value> \t write every <value> steps to save file (default %d)\n",RESAVE);
  puts("-C <file> \t convert file to gnuplot format");
  puts("-L <file> \t load from file");
@@ -90,22 +88,27 @@ int process_cell(d3_lattice *d3_l,u32 x,u32 y,u32 z,info *my_info)
   }
  }
  p+=*conc*my_info->a_cp*URAND_MAX;
- printf("debug: p = %f\n",p);
  if(!(*thiz&AMORPH))
  {
-  if(get_rand(URAND_MAX)<=p) MAKE_AMORPH(thiz);
+  if(get_rand(URAND_MAX)<=p)
+  {
+   MAKE_AMORPH(thiz);
+   amorph_count++;
+  }
  } else
  {
   /* assume 1-p probability */
-  if(get_rand(URAND_MAX)>p) MAKE_CRYST(thiz);
+  if(get_rand(URAND_MAX)>p)
+  {
+   MAKE_CRYST(thiz);
+   cryst_count++;
+  }
  }
  
- my_info->cc+=1;
-
  return 1;
 }
 
-int distrib_c(d3_lattice *d3_l,info *my_info) /* double d_r,double a,double b,char z_diff) */
+int distrib_c(d3_lattice *d3_l,info *my_info,int step,double c_ratio)
 {
  u32 x,y,z;
  int i,j,k,c;
@@ -113,12 +116,18 @@ int distrib_c(d3_lattice *d3_l,info *my_info) /* double d_r,double a,double b,ch
  int carry;
 
  /* put one c ion somewhere in the lattice */
- x=get_rand(d3_l->max_x);
- y=get_rand(d3_l->max_y);
- z=get_rand_lgp(d3_l->max_z,a,b);
- *(d3_l->extra+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)+=1;
+ if(my_info->cc<c_ratio*step)
+ {
+  x=get_rand(d3_l->max_x);
+  y=get_rand(d3_l->max_y);
+  z=get_rand_lgp(d3_l->max_z,my_info->a_cd,my_info->b_cd);
+  *(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)
+ {
 
- /* diffusion in layer */
  for(i=0;i<d3_l->max_x;i++)
  {
   for(j=0;j<d3_l->max_y;j++)
@@ -126,24 +135,16 @@ int distrib_c(d3_lattice *d3_l,info *my_info) /* double d_r,double a,double b,ch
    for(k=0;k<d3_l->max_z;k++)
    {
     offset=i+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
-    /* case amorph */
+    /* case amorph - amorph <-> cryst diffusion */
     if(*(d3_l->status+offset)&AMORPH)
     {
-     /* look at neighbours and move c ions */
      for(c=-1;c<=1;c++)
      {
       if(c!=0)
       {
        off=((i+d3_l->max_x+c)%d3_l->max_x)+j*d3_l->max_x+k*d3_l->max_x*d3_l->max_y;
        carry=0;
-       /* case neighbour not amorph */
-       if(!(*(d3_l->status+off)&AMORPH)) carry=(int)(d_r*(*(d3_l->extra+off)));
-       /* case neighbour amorph */
-       /*
-        * no diffusion between amorphous cells
-        *
-       else carry=(*(d3_l->extra+off)-*(d3_l->extra+offset))/2;
-        */
+       if(!(*(d3_l->status+off)&AMORPH)) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));
        if(carry!=0)
        {
         *(d3_l->extra+offset)+=carry;
@@ -157,15 +158,7 @@ int distrib_c(d3_lattice *d3_l,info *my_info) /* double d_r,double a,double b,ch
       {
        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;
-       /* case neighbour not amorph */  
-       if(!(*(d3_l->status+off)&AMORPH)) carry=(int)(d_r*(*(d3_l->extra+off)));                             
-       /* case neighbour amorph */
-       /*
-        *
-        * no diffusion between amorphous cells
-        *
-       else carry=(*(d3_l->extra+off)-*(d3_l->extra+offset))/2;
-        */
+       if(!(*(d3_l->status+off)&AMORPH)) carry=(int)(my_info->dr_ac*(*(d3_l->extra+off)));                             
        if(carry!=0)
        {
         *(d3_l->extra+offset)+=carry; 
@@ -173,17 +166,32 @@ int distrib_c(d3_lattice *d3_l,info *my_info) /* double d_r,double a,double b,ch
        }
       }
      }
+     if(my_info->z_diff)
+     {
+      for(c=-1;c<=1;c++)
+      {
+       if(c!=0)
+       {
+        off=i+j*d3_l->max_x+((k+c+d3_l->max_z)%d3_l->max_z)*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 */
+    /* case not amorph - cryst <-> cryst diffusion */
     {
-     /* look at neighbours and move c ions */     
      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;
-       /* case neighbour not amorph */
        if(!(*(d3_l->status+off)&AMORPH))
        {
         carry=(*(d3_l->extra+off)-*(d3_l->extra+offset))/2;
@@ -201,7 +209,6 @@ int distrib_c(d3_lattice *d3_l,info *my_info) /* double d_r,double a,double b,ch
       {
        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;
-       /* case neighbour not amorph */
        if(!(*(d3_l->status+off)&AMORPH))
        {
 	carry=(*(d3_l->extra+off)-*(d3_l->extra+offset))/2;
@@ -213,33 +220,20 @@ int distrib_c(d3_lattice *d3_l,info *my_info) /* double d_r,double a,double b,ch
        }
       }
      }
-     /* cryst -> amorph diffusion in z direction */
-     if(z_diff)
-     {
-      for(c=1;c>=-1;c--)
-      {
-       off=i+j*d3_l->max_x+((k+c+d3_l->max_z)%d3_l->max_z)*d3_l->max_x*d3_l->max_y;
-       carry=0;
-       if(*(d3_l->status+off)&AMORPH) carry=(int)(d_r*(*(d3_l->extra+offset)));
-       if(carry!=0)
-       {
-        *(d3_l->extra+offset)-=carry;
-	*(d3_l->extra+off)+=carry;
-       }
-      }
-     } /* if z_diff */
     }
    } /* for z */
   } /* for y */
  } /* for x */
 
+ } /* if step modulo diff_rate == 0 */
+
  return 1;
 }
 
 int calc_pressure(d3_lattice *d3_l,int range)
 {
  int i,j,off;
- double count;
+ double count,max=0;
  int x,y,z;
 
  for(x=0;x<d3_l->max_x;x++)
@@ -260,7 +254,30 @@ int calc_pressure(d3_lattice *d3_l,int range)
       }
      }
     }
-    *(unsigned char *)(d3_l->v_ptr+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)=(unsigned char)(count*255/MAX_VPTR);
+    if(count>max) max=count;
+   }
+  }
+ }
+
+ for(x=0;x<d3_l->max_x;x++)
+ {
+  for(y=0;y<d3_l->max_y;y++)
+  {
+   for(z=0;z<d3_l->max_z;z++)
+   {
+    count=0;
+    for(i=-range;i<=range;i++)
+    {
+     for(j=-range;j<=range;j++)
+     {
+      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) count+=((double)*(d3_l->extra+off))/(i*i+j*j);
+      }
+     }
+    }
+    *(unsigned char *)(d3_l->v_ptr+x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)=(unsigned char)(count*255/max);
    }
   }
  }
@@ -268,6 +285,26 @@ int calc_pressure(d3_lattice *d3_l,int range)
  return 1;
 }
 
+int calc_max_extra(d3_lattice *d3_l)
+{
+ int x,y,z;
+ int off,max=0;
+
+ for(x=0;x<d3_l->max_x;x++)
+ {
+  for(y=0;y<d3_l->max_y;y++)
+  {
+   for(z=0;z<d3_l->max_z;z++)
+   {
+    off=x+y*d3_l->max_x+z*d3_l->max_x*d3_l->max_y;
+    if(*(d3_l->extra+off)>max) max=*(d3_l->extra+off);
+   }
+  }
+ }
+
+ return max;
+}
+
 int save_to_file(char *sf,d3_lattice *d3_l,info *my_inf)
 {
  int sf_fd,c;
@@ -374,6 +411,47 @@ int convert_file(char *cf,d3_lattice *d3_l)
  return 1;
 }
 
+int get_c_ratio(double *c_ratio,char *pfile,info *my_info,d3_lattice *d3_l)
+{
+ double all,a,b,d;
+ int i,k;
+ int p_fd;
+ unsigned char buf[32];
+ char *p;
+ unsigned char c;
+
+ if((p_fd=open(pfile,O_RDONLY))<0)
+ {
+  puts("cannot open profile file");
+  return -1;
+ }
+ k=1;
+ d=0;
+ all=0;
+ while(k)
+ {
+  for(i=0;i<32;i++)
+  {
+   k=read(p_fd,&c,1);
+   buf[i]=c;
+   if(c=='\n') break;
+  }
+  if(k)
+  {
+   p=strtok(buf," ");
+   a=atof(p)/10; /* nm */
+   p=strtok(NULL," ");
+   b=atof(p);
+   if(a>my_info->b_cd*CELL_LENGTH && a<(my_info->b_cd+d3_l->max_z)*CELL_LENGTH) d+=b;
+   all+=b;
+  }
+ }
+ *c_ratio=d/all;
+ close(p_fd);
+
+ return 1;
+}
+
 int main(int argc,char **argv)
 {
  u32 x,y,z,x_c,y_c,z_c;
@@ -398,17 +476,20 @@ int main(int argc,char **argv)
  char el_txt[MAX_TXT];
  char cd_txt[MAX_TXT];
  char r_txt[MAX_TXT];
- char ap2_txt[MAX_TXT];
- char cd2_txt[MAX_TXT];
- char el2_txt[MAX_TXT];
+ char cp_txt[MAX_TXT];
+ 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 *arg_v[MAX_ARGV];
 #endif
  d3_lattice d3_l;
  info my_info;
  unsigned char mode;
+ double c_ratio;
+ int max_extra;
 
  d3_l.max_x=X;
  d3_l.max_y=Y;
@@ -424,9 +505,11 @@ int main(int argc,char **argv)
  my_info.b_cd=B_CD;
  my_info.a_ap=A_AP;
  my_info.b_ap=B_AP;
+ my_info.a_cp=A_CP;
  my_info.cc=CC;
  my_info.dr_ac=DR_AC;
  my_info.dr_cc=DR_CC;
+ my_info.diff_rate=DIFF_RATE;
  nowait=0;
  quit=0;
  escape=0;
@@ -439,6 +522,9 @@ int main(int argc,char **argv)
  strcpy(r_file,"");
  mode=0;
 
+ amorph_count=0;
+ cryst_count=0;
+
  for(i=1;i<argc;i++)
  {
   if(argv[i][0]=='-')
@@ -466,18 +552,9 @@ int main(int argc,char **argv)
     case 'z':
      d3_l.max_z=atoi(argv[++i]);
      break;
-    /*
-    case 'X':
-     x=atoi(argv[++i]);
-     break;
-    case 'Y':
-     y=atoi(argv[++i]);
-     break;
-    */
     case 'Z':
      my_info.z_diff=1;
      break;
-    /* */
     case 's':
      my_info.steps=atoi(argv[++i]);
      break;
@@ -493,17 +570,15 @@ int main(int argc,char **argv)
     case 'p':
      my_info.b_ap=atof(argv[++i]);
      break;
+    case 'F':
+     my_info.a_cp=atof(argv[++i]);
+     break;
     case 'A':
      my_info.a_cd=atof(argv[++i]);
      break;
     case 'B':
      my_info.b_cd=atof(argv[++i]);
      break;
-    /*
-    case 'C':
-     my_info.cc=atoi(argv[++i]);
-     break;
-    */
     case 'W':
      resave=atoi(argv[++i]);
      break;
@@ -518,6 +593,9 @@ int main(int argc,char **argv)
     case 'c':
      my_info.dr_cc=atof(argv[++i]);
      break;
+    case 'e':
+     my_info.diff_rate=atoi(argv[++i]);
+     break;
     case 'L':
      strcpy(l_file,argv[++i]);
      break;
@@ -593,15 +671,16 @@ int main(int argc,char **argv)
 #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(ap_txt,"pressure faktor: %.2f",my_info.a_ap);
- sprintf(ap2_txt,"pressure offset: %.2f",my_info.b_ap);
- sprintf(el_txt,"energy loss slope: %.2f",my_info.a_el);
- sprintf(el2_txt,"energy loss offset: %.2f",my_info.b_el);
- sprintf(cd_txt,"c distrib slope: %.2f",my_info.a_cd);
- sprintf(cd2_txt,"c distrib offset: %.2f",my_info.b_cd);
- sprintf(dr_ac_txt,"a/c diffusion rate: %.2f",my_info.dr_ac);
- sprintf(dr_cc_txt,"c/c diffusion rate: %.2f",my_info-dr_cc);
+ sprintf(ap_txt,"a_ap: %.2f  b_ap: %.3f",my_info.a_ap,my_info.b_ap);
+ sprintf(el_txt,"a_el: %.2f  b_el: %.3f",my_info.a_el,my_info.b_el);
+ sprintf(cd_txt,"a_cd: %.2f  b_cd: %.3f",my_info.a_cd,my_info.b_cd);
+ sprintf(cp_txt,"a_cp: %.4f",my_info.a_cp);
+ sprintf(dr_ac_txt,"a/c diffusion rate: %.4f",my_info.dr_ac);
+ sprintf(dr_cc_txt,"c/c diffusion rate: %.4f",my_info.dr_cc);
+ sprintf(zdiff_txt,"diffusion in z direction: %c",my_info.z_diff?'y':'n');
+ sprintf(diff_txt,"diffusion every %d steps",my_info.diff_rate);
  strcpy(mode_txt,"view: a/c mode");
  arg_v[1]=xyz_txt;
  arg_v[2]=NULL;
@@ -613,31 +692,37 @@ int main(int argc,char **argv)
  arg_v[8]=steps_txt;
  arg_v[9]=cc_txt;
  arg_v[10]=NULL;
- arg_v[11]=NULL;
- arg_v[12]=NULL;
+ arg_v[11]=diff_txt;
+ arg_v[12]=zdiff_txt;
  arg_v[13]=NULL;
  arg_v[14]=a_txt;
  arg_v[15]=s_txt;
- arg_v[16]=r_txt;
- arg_v[17]=ap_txt;
- arg_v[18]=ap2_txt;
- arg_v[19]=el_txt;
- arg_v[20]=el2_txt;
+ arg_v[16]=dose_txt;
+ arg_v[17]=NULL;
+ arg_v[18]=r_txt;
+ arg_v[19]=ap_txt;
+ arg_v[20]=el_txt;
  arg_v[21]=cd_txt;
- arg_v[22]=cd2_txt;
- arg_v[23]=dr_ac_txt;
- arg_v[24]=dr_cc_txt;
+ arg_v[22]=cp_txt;
+ arg_v[23]=NULL;
+ arg_v[24]=dr_ac_txt;
+ arg_v[25]=dr_cc_txt;
 #endif
 
  if(!strcmp(l_file,""))
  {
+  if(get_c_ratio(&c_ratio,p_file,&my_info,&d3_l)!=1)
+  {
+   puts("failed calculating ratio");
+   return -1;
+  }
   i=0;
   while((i<my_info.steps) && (quit==0) && (escape==0))
   {
    x_c=get_rand(d3_l.max_x);
    y_c=get_rand(d3_l.max_y);
    z_c=get_rand_lgp(d3_l.max_z,my_info.a_el,my_info.b_el);
-   distrib_c(&d3_l,my_info.d_r,my_info.a_cd,my_info.b_cd,z_diff);
+   distrib_c(&d3_l,&my_info,i,c_ratio);
    process_cell(&d3_l,x_c,y_c,z_c,&my_info);
 #ifdef USE_DFB_API
    if(i%refresh==0)
@@ -645,9 +730,9 @@ int main(int argc,char **argv)
     sprintf(xyz_txt,"x: %d  y: %d  z: %d",x+1,y+1,z+1);
     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(steps_txt,"step: %d",i);
-    sprintf(cc_txt,"total c: %d",my_info.cc);
-    d3_lattice_draw(&d3_l,x,y,z,24,arg_v,mode);
+    sprintf(steps_txt,"step: %d  a_count: %d",i,amorph_count);
+    sprintf(cc_txt,"total c: %d  c_count: %d",my_info.cc,cryst_count);
+    d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,0);
    }
 #endif
    if(i%resave==0 && strcmp(s_file,"") && resave!=0 && i!=0)
@@ -677,6 +762,7 @@ int main(int argc,char **argv)
  }
  /* calc values */
  calc_pressure(&d3_l,my_info.range);
+ max_extra=calc_max_extra(&d3_l);
 
  while((quit==0) && (escape==0) && (nowait==0))
  {
@@ -685,17 +771,15 @@ int main(int argc,char **argv)
   if(switchmode==1) mode=1;
   if(switchmode==2) mode=2;
   /* end of bahh! */
-  sprintf(x_txt,"x: %d",x+1);
-  sprintf(y_txt,"y: %d",y+1);
-  sprintf(z_txt,"z: %d",z+1);
+  sprintf(xyz_txt,"x: %d  y: %d  z: %d",x+1,y+1,z+1);
   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));
-  strcpy(steps_txt,"step: end!");
+  sprintf(steps_txt,"step: end");
   sprintf(cc_txt,"total c: %d",my_info.cc);
   if(switchmode==0) strcpy(mode_txt,"view: a/c mode");
   if(switchmode==1) strcpy(mode_txt,"view: c conc mode");
   if(switchmode==2) strcpy(mode_txt,"view: a pressure mode");
-  d3_lattice_draw(&d3_l,x,y,z,24,arg_v,mode);
+  d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,max_extra);
   scan_event(&d3_l,&x,&y,&z,&quit,&escape,&switchmode);
  }