vasp_tools/avg_disp

   1 #!/bin/bash
   2
   3 file=$1
   4 init=$2
   5
   6 sicnt=`sed -n 6p $file | awk '{ print $1 }'`
   7 ccnt=`sed -n 6p $file | awk '{ print $2 }'`
   8 ((cnt=sicnt+ccnt))
   9
  10 ((offset=8))
  11
  12 ((count=1))
  13
  14 x=0
  15 y=0
  16 z=0
  17
  18 while [ $count -le $cnt ]; do
  19
  20         ((ln=count+offset))
  21
  22         temp="`sed -n ${ln}p $file`"
  23         xa=`echo $temp | awk '{ print $1 }'`
  24         ya=`echo $temp | awk '{ print $2 }'`
  25         za=`echo $temp | awk '{ print $3 }'`
  26
  27         temp="`sed -n ${ln}p $init`"
  28         xi=`echo $temp | awk '{ print $1 }'`
  29         yi=`echo $temp | awk '{ print $2 }'`
  30         zi=`echo $temp | awk '{ print $3 }'`
  31
  32         results=`echo $xa $ya $za $xi $yi $zi | awk '{
  33                 xa=$1
  34                 if($1<0.0)
  35                         xa=$1+1.0
  36                 if($1>1.0)
  37                         xa=$1-1.0
  38                 ya=$2
  39                 if($2<0.0)
  40                         ya=$2+1.0
  41                 if($2>1.0)
  42                         ya=$2-1.0
  43                 za=$3
  44                 if($3<0.0)
  45                         za=$3+1.0
  46                 if($3>1.0)
  47                         za=$3-1.0
  48
  49                 xi=$4
  50                 if($4<0.0)
  51                         xi=$4+1.0
  52                 if($4>1.0)
  53                         xi=$4-1.0
  54                 yi=$5
  55                 if($5<0.0)
  56                         yi=$5+1.0
  57                 if($5>1.0)
  58                         yi=$5-1.0
  59                 zi=$6
  60                 if($6<0.0)
  61                         zi=$6+1.0
  62                 if($6>1.0)
  63                         zi=$6-1.0
  64
  65                 dx=xa-xi
  66                 dy=ya-yi
  67                 dz=za-zi
  68
  69                 if(dx>0.5)
  70                         dx-=1
  71                 else if(dx<-0.5)
  72                         dx+=1
  73                 if(dy>0.5)
  74                         dy-=1
  75                 else if(dy<-0.5)
  76                         dy+=1
  77                 if(dz>0.5)
  78                         dz-=1
  79                 else if(dz<-0.5)
  80                         dz+=1
  81
  82                 print dx " " dy " " dz
  83         }'`
  84
  85         dx=`echo $results | awk '{ print $1 }'`
  86         dy=`echo $results | awk '{ print $2 }'`
  87         dz=`echo $results | awk '{ print $3 }'`
  88
  89         x=`echo $x $dx | awk '{ print $1+$2 }'`
  90         y=`echo $y $dy | awk '{ print $1+$2 }'`
  91         z=`echo $z $dz | awk '{ print $1+$2 }'`
  92
  93         ((count+=1))
  94
  95 done
  96
  97 ((count-=1))
  98 echo $x $y $z $count | awk '{ print $1/($4*3) " " $2/($4*3) " " $3/($4*3) }'
  99