plot in atom percentage

diff --git a/dfbapi.c b/dfbapi.c
index 2f3639ed2f6f6280b0817d5c19242ce2b456256f..18cf9cca7d9d331aad23ce61793c2691a9beb84b 100644 (file)
--- a/dfbapi.c
+++ b/dfbapi.c
@@ -377,6 +377,7 @@ int scan_event(d3_lattice *d3_l,int *x,int *y,int *z,int *q,int *esc,int *switch
   if(ke.key_id==DIKI_A) *ac_distr=1;
   if(ke.key_id==DIKI_C) *ac_distr=2;
   if(ke.key_id==DIKI_B) *ac_distr=3;
+  if(ke.key_id==DIKI_X) *ac_distr=4;
  }
 
  return 1;

diff --git a/nlsop.c b/nlsop.c
index 7463054c5d7d35066728262a61293a13bed61037..7f7f92c5ab595680219c3dd2306e43722b344186 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);
  

diff --git a/nlsop.h b/nlsop.h
index 3231cb7d026312c4c79c25cd682fa297619e8b06..971a018ef586b8acd5255617e1ab0e38c472ea5a 100644 (file)
--- a/nlsop.h
+++ b/nlsop.h
@@ -50,7 +50,8 @@ typedef struct __info
 
 #define CPI 20
 
-#define C_SAT (6*6*6*8)
+#define C_SAT (168*8)
+#define SI_PER_VOLUME (168*8)
 
 #define FFT_HEIGHT 64