12 echo "atom number $ref is used as a reference ..."
15 scale=`sed -n 2p $file`
17 X1=`sed -n 3p $file | awk '{ print $1 }'`
18 X2=`sed -n 3p $file | awk '{ print $2 }'`
19 X3=`sed -n 3p $file | awk '{ print $3 }'`
21 Y1=`sed -n 4p $file | awk '{ print $1 }'`
22 Y2=`sed -n 4p $file | awk '{ print $2 }'`
23 Y3=`sed -n 4p $file | awk '{ print $3 }'`
25 Z1=`sed -n 5p $file | awk '{ print $1 }'`
26 Z2=`sed -n 5p $file | awk '{ print $2 }'`
27 Z3=`sed -n 5p $file | awk '{ print $3 }'`
43 temp="`sed -n ${line1}p $1`"
44 xa=`echo $temp | awk '{ print $1 }'`
45 ya=`echo $temp | awk '{ print $2 }'`
46 za=`echo $temp | awk '{ print $3 }'`
47 echo "(x,y,z) = $xa $ya $za $scale"
49 results=`echo "$xa $ya $za $scale" | \
52 X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"]
53 Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"]
54 Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
57 X=sqrt(X1^2+X2^2+X3^2)
58 Y=sqrt(Y1^2+Y2^2+Y3^2)
59 Z=sqrt(Z1^2+Z2^2+Z3^2)
76 print x*$4 " " y*$4 " " z*$4
79 xf=`echo $results | awk '{ print $1 }'`
80 yf=`echo $results | awk '{ print $2 }'`
81 zf=`echo $results | awk '{ print $3 }'`
82 echo "---> $xf $yf $zf"
86 scale=`sed -n 2p $file`
88 X1=`sed -n 3p $file | awk '{ print $1 }'`
89 X2=`sed -n 3p $file | awk '{ print $2 }'`
90 X3=`sed -n 3p $file | awk '{ print $3 }'`
92 Y1=`sed -n 4p $file | awk '{ print $1 }'`
93 Y2=`sed -n 4p $file | awk '{ print $2 }'`
94 Y3=`sed -n 4p $file | awk '{ print $3 }'`
96 Z1=`sed -n 5p $file | awk '{ print $1 }'`
97 Z2=`sed -n 5p $file | awk '{ print $2 }'`
98 Z3=`sed -n 5p $file | awk '{ print $3 }'`
109 echo "X: $X1 $X2 $X3"
110 echo "Y: $Y1 $Y2 $Y3"
111 echo "Z: $Z1 $Z2 $Z3"
115 temp="`sed -n ${line1}p $file`"
116 xa=`echo $temp | awk '{ print $1 }'`
117 ya=`echo $temp | awk '{ print $2 }'`
118 za=`echo $temp | awk '{ print $3 }'`
119 echo "(x,y,z) = $xa $ya $za $scale"
121 results=`echo "$xa $ya $za $scale" | \
124 X1=ENVIRON["X1"]; X2=ENVIRON["X2"]; X3=ENVIRON["X3"]
125 Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"]
126 Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"]
129 X=sqrt(X1^2+X2^2+X3^2)
130 Y=sqrt(Y1^2+Y2^2+Y3^2)
131 Z=sqrt(Z1^2+Z2^2+Z3^2)
148 print x*$4 " " y*$4 " " z*$4
151 xi=`echo $results | awk '{ print $1 }'`
152 yi=`echo $results | awk '{ print $2 }'`
153 zi=`echo $results | awk '{ print $3 }'`
154 echo "---> $xi $yi $zi"
157 echo -en "displacement: "
158 echo $xf $yf $zf $xi $yi $zi | awk '{ print $1-$4 " " $2-$5 " " $3-$6 }'