forked from Angel-Jia/VASP-script
-
Notifications
You must be signed in to change notification settings - Fork 0
/
choice.pl
107 lines (94 loc) · 1.89 KB
/
choice.pl
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
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
#!/bin/env perl
use strict;
use Math::Trig;
use vars qw($file $line @eachline $coor $O $i $array @array);
sub dot {
my $v1 = shift;
my $v2 = shift;
return $v1->[0]*$v2->[0]+$v1->[1]*$v2->[1]+$v1->[2]*$v2->[2];
}
sub angle {
my $v1 = shift;
my $v2 = shift;
return rad2deg(acos(dot($v1,$v2)/(sqrt(dot($v1,$v1))*sqrt(dot($v2,$v2)))));
}
sub substra {
my $v1 = shift;
my $v2 = shift;
return [$v2->[0]-$v1->[0],$v2->[1]-$v1->[1],$v2->[2]-$v1->[2]];
}
sub add {
my $v1 = shift;
my $v2 = shift;
return [$v2->[0]+$v1->[0],$v2->[1]+$v1->[1],$v2->[2]+$v1->[2]];
}
sub midvt {
my $v1 = shift;
my $v2 = shift;
my $v3 = shift;
my $half = [[0.5,0.5,0.5]];
return substra(add(dot(substra($v1,$v2),$half),$v1),$v3);
}
open IN,'<',$ARGV[0] or die;
$i = 0;
while($line=<IN>){
chomp $line;
@eachline=split(/\s+/,$line);
$coor->[$i][0] = $eachline[1];
$coor->[$i][1] = $eachline[2];
$coor->[$i][2] = $eachline[3];
$i++;
}
close(IN);
close(OUT);
for(my $i=0;$i<4;$i++){
for(my $j=0;$j<4;$j++){
next if($j==$i);
my $v1=substra($coor->[$i],$coor->[$i+4]);
my $v2=substra($coor->[$i],$coor->[$j]);
#print "$i $j\n";
#print "$v1->[0] $v1->[1] $v1->[2]\n";
#print "$v2->[0] $v2->[1] $v2->[2]\n";
$O->[$i][$j]=angle($v1,$v2);
#print "$O->[$i][$j]\n";
}
}
@array=(
["1","2","3","4","1"],
["1","4","3","2","1"],
["1","2","4","3","1"],
["1","3","4","2","1"],
["1","3","2","4","1"],
["1","4","2","3","1"],
);
for(my $i=0;$i<6;$i++){
my $j=0;
while($j<6){
print "$array[$i][$j] ";
$j++;
}
print "\n";
print "$O->[0][$array[$i][1]-1]; $O->[$array[$i][1]-1][$array[$i][2]-1]; $O->[$array[$i][2]-1][$array[$i][3]-1]; $O->[$array[$i][3]-1][$array[$i][4]-1];\n";
print "\n";
}
#data
#O1
#O2
#O3
#O4
#Sn1
#Si2
#Si3
#Si4
#
#
#
##possibility
#12341
#12431
#
#13241
#13421
#
#14231
#14321