File with minimum energy
1 10 20 30 40
2 20 30 45 50
Another file
1 10 11 50 50
2 20 21 60 60
I want:
R 11 100 30
R 21 120 5
30 = (50 + 50) - (30 + 40)
5 = (60 + 60) - (45 + 50)
Where
100 = 50 + 50
120 = 60 + 60
.
I further explain in detail.
The below code which I have already posted (I am posting again)is giving me an output file with Bond Length R, Delocalization Range and Sum of EDRA and EDRB ($4+$5).
use strict;
# Find the lowest-energy geometry
# Prepare array EDRvars0 containg the EDR at each u from that geometrr
+y
open(F,">results.txt");
print F "# Bond_length Delocalization_length EDR \n";
# Loop over all log files
foreach my $f (<*log>){
my $c=`grep -c "Normal term" $f`; chomp($c); # Avoid files that do
+dn't converge
if($c>0){
# Find the bond length. We assume this is built into the file
+name
my $R = $f;
$R=~s/.log//;
$R=~s/.*_//;
# Find the U valnes
my $Ustr = `grep -A37 "EDR alpha" $f | tail -n35|awk "{print \
+\\$3}"`;
my @Uvars = split(/\n/,$Ustr); # Convert them into an array
my $NU = scalar(@Uvars); # That array has $NU elements
# Find the <EDR(u)> and sum alpha and beta
my $EDRstr = `grep -A37 "EDR alpha" $f | tail -n35|awk "{print
+ \\\$4+\\\$5}"`;
my @EDRvars = split(/\n/,$EDRstr);
# Print the outputs
foreach my $i(0..$NU-1){
print F sprintf("%8.3E %12.6E %12.6E\n",$R,$Uvars[$i],$EDR
+vars[$i]);
}
}
}
close(F);
The out put is like this:
R U EDR(that is EDRA+EDRB)
Now in this output I want to add another column Delta EDR that gives me the difference in ERD of any file and EDR of lowest energy file. Like:
R U EDR(that is EDRA+EDRB) Delta EDR (That is {(<EDRA>+<EDRB>)each file}-{(<EDRA>+<EDRB>)file with minimum energy})
Mean I want to edit the above code in such a way that it give me fifth column in out put containing the {(<EDRA>+<EDRB>)each file}-{(<EDRA>+<EDRB>)file with minimum energy}).
I am waiting your kind reply. | 