new runs

[physik/nlsop.git] / nlsop.c

diff --git a/nlsop.c b/nlsop.c
index 7463054..350868e 100644 (file)
--- a/nlsop.c
+++ b/nlsop.c
@@ -341,11 +341,14 @@ int write_ac_distr(d3_lattice *d3_l,int ac_distr)
 {
  int fd,x,y,z;
  int count,offset;
- char file[16];
-
- if(ac_distr==1) strcpy(file,"a.plot");
- if(ac_distr==2) strcpy(file,"c.plot");
- if(ac_distr==3) strcpy(file,"b.plot");
+ char file[32];
+ int si_count;
+ 
+ si_count=d3_l->max_x*d3_l->max_y*SI_PER_VOLUME;
+ if(ac_distr==1) strcpy(file,"carbon_in_av.plot");
+ if(ac_distr==2) strcpy(file,"carbon_in_cv.plot");
+ if(ac_distr==3) strcpy(file,"carbon.plot");
+ if(ac_distr==4) strcpy(file,"amorphous_volumes.plot");
 
  if((fd=open(file,O_WRONLY|O_CREAT))<0)
  {
@@ -366,9 +369,12 @@ int write_ac_distr(d3_lattice *d3_l,int ac_distr)
     if(ac_distr==2)
      if(!(*(d3_l->status+offset)&AMORPH)) count+=*(d3_l->extra+offset);
     if(ac_distr==3) count+=*(d3_l->extra+offset);
+    if(ac_distr==4)
+     if(*(d3_l->status+offset)&AMORPH) count+=1;
    }
   }
-  dprintf(fd,"%d %d\n",z,count);
+  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);
  }
  close(fd);
  
@@ -1075,7 +1081,7 @@ 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
 
@@ -1355,6 +1361,20 @@ int main(int argc,char **argv)
  arg_v[25]=NULL;
 #endif
 
+ /* compute graphs for random number rejection method */
+ if((c_profile=(u32 *)malloc(d3_l.max_z*sizeof(unsigned int)))==NULL)
+ {
+  puts("failed allocating memory for carbon profile graph");
+  return -1;
+ }
+ if((n_e_loss=(u32 *)malloc(d3_l.max_z*sizeof(unsigned int)))==NULL)
+ {
+  puts("failed allocating memory for nuclear energy loss graph");
+  return -1;
+ }
+ 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);
+
  if((!strcmp(l_file,""))||(c_step))
  {
   /* calculate ratio of c_simwindow / c_total */
@@ -1363,21 +1383,9 @@ int main(int argc,char **argv)
    puts("failed calculating ratio");
    return -1;
   }
-  /* compute graphs for random number rejection method */
-  if((c_profile=(u32 *)malloc(d3_l.max_z*sizeof(unsigned int)))==NULL)
-  {
-   puts("failed allocating memory for carbon profile graph");
-   return -1;
-  }
-  if((n_e_loss=(u32 *)malloc(d3_l.max_z*sizeof(unsigned int)))==NULL)
-  {
-   puts("failed allocating memory for nuclear energy loss graph");
-   return -1;
-  }
-  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 DEBUG_RAND
+ i=0;
  while(1)
  {
 #ifdef DEBUG_CP
@@ -1389,6 +1397,8 @@ int main(int argc,char **argv)
 #ifdef DEBUG_NORM
   printf("%d\n",get_rand(d3_l.max_z));
 #endif
+ if(i==10000000) return 1;
+ i++;
  }
 #endif
 
@@ -1413,7 +1423,7 @@ int main(int argc,char **argv)
     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,25,arg_v,mode,0);
+    d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,0,NULL,0,NULL,0);
    }
 #endif
    if(i%resave==0 && strcmp(s_file,"") && resave!=0 && i!=0)
@@ -1451,6 +1461,7 @@ int main(int argc,char **argv)
   if(switchmode==0) mode=0;
   if(switchmode==1) mode=1;
   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(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');
@@ -1460,7 +1471,8 @@ int main(int argc,char **argv)
   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,25,arg_v,mode,max_extra);
+  if(switchmode==3) strcpy(mode_txt,"view: a/c + profiles mode");
+  d3_lattice_draw(&d3_l,x,y,z,25,arg_v,mode,max_extra,c_profile,ip_max,n_e_loss,ne_max);
   bmp=0;
   ac_distr=0;
   scan_event(&d3_l,&x,&y,&z,&quit,&escape,&switchmode,&bmp,&ac_distr);