-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathextract_geom_from_log_jkp.awk
executable file
·90 lines (87 loc) · 1.47 KB
/
extract_geom_from_log_jkp.awk
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
#! /bin/awk -f
BEGIN{j=0
at_symbol[0]="Bq"
at_symbol[1]="H"
at_symbol[2]="He"
at_symbol[3]="Li"
at_symbol[4]="Be"
at_symbol[5]="B"
at_symbol[6]="C"
at_symbol[7]="N"
at_symbol[8]="O"
at_symbol[9]="F"
at_symbol[10]="Ne"
at_symbol[11]="Na"
at_symbol[12]="Mg"
at_symbol[13]="Al"
at_symbol[14]="Si"
at_symbol[15]="P"
at_symbol[16]="S"
at_symbol[17]="Cl"
at_symbol[18]="Ar"
at_symbol[19]="K"
at_symbol[20]="Ca"
at_symbol[21]="Sc"
at_symbol[22]="Ti"
at_symbol[23]="V"
at_symbol[24]="Cr"
at_symbol[25]="Mn"
at_symbol[26]="Fe"
at_symbol[27]="Co"
at_symbol[28]="Ni"
at_symbol[29]="Cu"
at_symbol[30]="Zn"
at_symbol[31]="Ga"
at_symbol[32]="Ge"
at_symbol[33]="As"
at_symbol[34]="Se"
at_symbol[35]="Br"
at_symbol[36]="Kr"
at_symbol[46]="Pd"
at_symbol[47]="Ag"
at_symbol[48]="Cd"
at_symbol[50]="Sn"
at_symbol[51]="Sb"
at_symbol[53]="I"
at_symbol[54]="Xe"
at_symbol[64]="Pt"
at_symbol[65]="Au"
at_symbol[66]="Hg"
at_symbol[67]="Tl"
at_symbol[68]="Pb"
at_symbol[69]="Bi"
}
{
if (($1=="Standard" && $2=="orientation:") || ($1 == "Z-Matrix" && $2 == "orientation:")) {
getline
getline
getline
getline
getline
i=0
while (NF!=1) {
i++
at[i]=$2
if (NF==5) {
x[i]=$3
y[i]=$4
z[i]=$5
}
else {
x[i]=$4
y[i]=$5
z[i]=$6
}
getline
}
}
if ($1=="SCF" && $2=="Done:") {
energy=$5
j++
}
}
END{
for (k=1;k<=i;k++) {
print at_symbol[at[k]], x[k], y[k], z[k]
}
}