plot in atom percentage

[physik/nlsop.git] / nlsop.c

diff --git a/nlsop.c b/nlsop.c
index d51d24c..7f7f92c 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);
  
@@ -430,7 +436,54 @@ int write_bmp(d3_lattice *d3_l,int window,u32 x,u32 y,u32 z,int max)
   width=d3_l->max_x;
   height=d3_l->max_y;
  }
-
+ if(window==7)
+ {
+  sprintf(bmpfile,"x-z_a_cdistr_%d.bmp",y);
+  foo=3*d3_l->max_x;
+  size=(foo+(4-foo%4))*d3_l->max_z;
+  height=d3_l->max_z;
+  width=d3_l->max_x;
+ }
+ if(window==8)
+ {
+  sprintf(bmpfile,"y-z_a_cdistr_%d.bmp",x);
+  foo=3*d3_l->max_y;
+  size=(foo+(4-foo%4))*d3_l->max_z;
+  height=d3_l->max_z;
+  width=d3_l->max_y;
+ }
+ if(window==9)
+ {
+  sprintf(bmpfile,"x-y_a_cdistr_%d.bmp",z);
+  foo=3*d3_l->max_x;
+  size=(foo+(4-foo%4))*d3_l->max_y;
+  height=d3_l->max_y;
+  width=d3_l->max_x;
+ }
+ if(window==10)
+ {
+  sprintf(bmpfile,"x-z_c_cdistr_%d.bmp",y);
+  foo=3*d3_l->max_x;
+  size=(foo+(4-foo%4))*d3_l->max_z;
+  height=d3_l->max_z;
+  width=d3_l->max_x;
+ }
+ if(window==11)
+ {
+  sprintf(bmpfile,"y-z_c_cdistr_%d.bmp",x);
+  foo=3*d3_l->max_y;
+  size=(foo+(4-foo%4))*d3_l->max_z;
+  height=d3_l->max_z;
+  width=d3_l->max_y;
+ }
+ if(window==12)
+ {
+  sprintf(bmpfile,"x-y_c_cdistr_%d.bmp",z);
+  foo=3*d3_l->max_x;
+  size=(foo+(4-foo%4))*d3_l->max_y;
+  height=d3_l->max_y;
+  width=d3_l->max_x;
+ }
  if((fd=open(bmpfile,O_WRONLY|O_CREAT))<0)
  {
   puts("cannot open bmp file");
@@ -609,7 +662,7 @@ int write_bmp(d3_lattice *d3_l,int window,u32 x,u32 y,u32 z,int max)
  }
  if(window==6)
  {   
-  for(j=0;j<d3_l->max_z;j++)
+  for(j=0;j<d3_l->max_y;j++)
   {  
    for(i=0;i<d3_l->max_x;i++)
    { 
@@ -633,6 +686,168 @@ int write_bmp(d3_lattice *d3_l,int window,u32 x,u32 y,u32 z,int max)
    } 
   }
  }
+ if(window==7)
+ {
+  for(j=0;j<d3_l->max_z;j++)
+  {
+   for(i=0;i<d3_l->max_x;i++)
+   {
+    if(*(d3_l->status+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED) sum=*(d3_l->extra+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
+    else sum=0;
+    sum=sum*255/max;
+    memset(buf,(unsigned char)sum,3);
+    if(write(fd,buf,3)<3)
+    {
+     puts("failed writing rgb values to bmp file");
+     return-1;
+    }
+   }
+   if(foo%4)
+   {
+    memset(buf,0,4-foo%4);
+    if(write(fd,buf,4-foo%4)<4-foo%4)
+    {
+     puts("failed writing 4 byte ending");
+     return -1;
+    }
+   }
+  }
+ }
+ if(window==8)
+ { 
+  for(j=0;j<d3_l->max_z;j++) 
+  {                     
+   for(i=0;i<d3_l->max_x;i++)
+   {
+    if(*(d3_l->status+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED) sum=*(d3_l->extra+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
+    else sum=0;
+    sum=sum*255/max;
+    memset(buf,(unsigned char)sum,3);
+    if(write(fd,buf,3)<3)
+    {
+     puts("failed writing rgb values to bmp file");
+     return-1;  
+    }
+   }
+   if(foo%4)
+   {
+    memset(buf,0,4-foo%4);
+    if(write(fd,buf,4-foo%4)<4-foo%4)
+    {
+     puts("failed writing 4 byte ending");
+     return -1;
+    }
+   }
+  }
+ }
+ if(window==9)
+ {   
+  for(j=0;j<d3_l->max_y;j++)
+  {  
+   for(i=0;i<d3_l->max_x;i++)
+   {
+    if(*(d3_l->status+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&RED) sum=*(d3_l->extra+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y);
+    else sum=0;
+    sum=sum*255/max;
+    memset(buf,(unsigned char)sum,3);
+    if(write(fd,buf,3)<3)
+    {
+     puts("failed writing rgb values to bmp file");
+     return-1;
+    }
+   } 
+   if(foo%4)
+   { 
+    memset(buf,0,4-foo%4);
+    if(write(fd,buf,4-foo%4)<4-foo%4)
+    {
+     puts("failed writing 4 byte ending");
+     return -1;
+    }
+   } 
+  }
+ }
+ if(window==10)
+ {
+  for(j=0;j<d3_l->max_z;j++)
+  {
+   for(i=0;i<d3_l->max_x;i++)
+   {
+    if(!(*(d3_l->status+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED)) sum=*(d3_l->extra+i+y*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
+    else sum=0;
+    sum=sum*255/max;
+    memset(buf,(unsigned char)sum,3);
+    if(write(fd,buf,3)<3)
+    {
+     puts("failed writing rgb values to bmp file");
+     return-1;
+    }
+   }
+   if(foo%4)
+   {
+    memset(buf,0,4-foo%4);
+    if(write(fd,buf,4-foo%4)<4-foo%4)
+    {
+     puts("failed writing 4 byte ending");
+     return -1;
+    }
+   }
+  }
+ }
+ if(window==11)
+ { 
+  for(j=0;j<d3_l->max_z;j++) 
+  {                     
+   for(i=0;i<d3_l->max_x;i++)
+   {
+    if(!(*(d3_l->status+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y)&RED)) sum=*(d3_l->extra+x+i*d3_l->max_x+(d3_l->max_z-j-1)*d3_l->max_x*d3_l->max_y);
+    else sum=0;
+    sum=sum*255/max;
+    memset(buf,(unsigned char)sum,3);
+    if(write(fd,buf,3)<3)
+    {
+     puts("failed writing rgb values to bmp file");
+     return-1;  
+    }
+   }
+   if(foo%4)
+   {
+    memset(buf,0,4-foo%4);
+    if(write(fd,buf,4-foo%4)<4-foo%4)
+    {
+     puts("failed writing 4 byte ending");
+     return -1;
+    }
+   }
+  }
+ }
+ if(window==12)
+ {   
+  for(j=0;j<d3_l->max_y;j++)
+  {  
+   for(i=0;i<d3_l->max_x;i++)
+   {
+    if(!(*(d3_l->status+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y)&RED)) sum=*(d3_l->extra+i+(d3_l->max_y-j-1)*d3_l->max_x+z*d3_l->max_x*d3_l->max_y);
+    else sum=0;
+    sum=sum*255/max;
+    memset(buf,(unsigned char)sum,3);
+    if(write(fd,buf,3)<3)
+    {
+     puts("failed writing rgb values to bmp file");
+     return-1;
+    }
+   } 
+   if(foo%4)
+   { 
+    memset(buf,0,4-foo%4);
+    if(write(fd,buf,4-foo%4)<4-foo%4)
+    {
+     puts("failed writing 4 byte ending");
+     return -1;
+    }
+   }
+  }
+ }
  close(fd);
 
  return 1;