X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fnlsop.git;a=blobdiff_plain;f=nlsop.c;h=d08afda944f548ef49aa2fa1d420404260392697;hp=c7d56e4076caa022215461e6df1315a6e3e355d4;hb=b6061ee8aa68091a0cea6e3bf9691e27a1d52d6c;hpb=e7c475bc213797241e1647561e8d6490b8cce358

diff --git a/nlsop.c b/nlsop.c
index c7d56e4..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:");
@@ -86,19 +90,25 @@ int process_cell(d3_lattice *d3_l,u32 x,u32 y,u32 z,info *my_info)
  p+=*conc*my_info->a_cp*URAND_MAX;
  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)
+int distrib_c(d3_lattice *d3_l,info *my_info,int step,double c_ratio)
 {
  u32 x,y,z;
  int i,j,k,c;
@@ -106,10 +116,17 @@ int distrib_c(d3_lattice *d3_l,info *my_info)
  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,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;
+ 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)
+ {
 
  for(i=0;i<d3_l->max_x;i++)
  {
@@ -208,13 +225,15 @@ int distrib_c(d3_lattice *d3_l,info *my_info)
   } /* 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++)
@@ -235,7 +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);
    }
   }
  }
@@ -243,6 +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;
@@ -349,6 +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;
@@ -378,12 +481,15 @@ int main(int argc,char **argv)
  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;
@@ -416,6 +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]=='-')
@@ -562,6 +671,7 @@ 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,"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);
@@ -587,26 +697,32 @@ int main(int argc,char **argv)
  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]=el_txt;
- arg_v[19]=cd_txt;
- arg_v[20]=cp_txt;
- arg_v[21]=dr_ac_txt;
- arg_v[22]=dr_cc_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]=cp_txt;
  arg_v[23]=NULL;
- arg_v[24]=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);
-   if(i%my_info.diff_rate==0) distrib_c(&d3_l,&my_info);
+   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)
@@ -614,9 +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)
@@ -646,6 +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))
  {
@@ -657,12 +774,12 @@ 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));
-  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);
  }