Thank you soo much for your help and patience. So nice of you. I have learnt something and this is what I want.

This code is now working for me and it has solved my big problem. I shall learn slowly.

But I am still in a little trouble. Each file contains the Electron Delocalization Range. It is at the end of each file. Here is a sample:

Index Exponent U  <EDRA>  <EDRB> 
    1   0.50000000E+02   0.14142136E+00   0.18121396E-01   0.18121396E
+-01
    2   0.35714286E+02   0.16733201E+00   0.23255352E-01   0.23255352E
+-01
    3   0.25510204E+02   0.19798990E+00   0.29810613E-01   0.29810613E
+-01
    4   0.18221574E+02   0.23426481E+00   0.38155765E-01   0.38155765E
+-01
    5   0.13015410E+02   0.27718586E+00   0.48736939E-01   0.48736939E
+-01
    6   0.92967216E+01   0.32797073E+00   0.62081416E-01   0.62081416E
+-01
    7   0.66405154E+01   0.38806020E+00   0.78791719E-01   0.78791719E
+-01
    8   0.47432253E+01   0.45915902E+00   0.99523282E-01   0.99523282E
+-01
    9   0.33880181E+01   0.54328428E+00   0.12493692E+00   0.12493692E
++00
   10   0.24200129E+01   0.64282263E+00   0.15561685E+00   0.15561685E
++00
   11   0.17285807E+01   0.76059799E+00   0.19194780E+00   0.19194780E
++00
   12   0.12347005E+01   0.89995168E+00   0.23395297E+00   0.23395297E
++00
   13   0.88192890E+00   0.10648372E+01   0.28110962E+00   0.28110962E
++00
   14   0.62994922E+00   0.12599324E+01   0.33218196E+00   0.33218196E
++00
   15   0.44996373E+00   0.14907721E+01   0.38513805E+00   0.38513805E
++00
   16   0.32140266E+00   0.17639053E+01   0.43723655E+00   0.43723655E
++00
   17   0.22957333E+00   0.20870809E+01   0.48535182E+00   0.48535182E
++00
   18   0.16398095E+00   0.24694674E+01   0.52651679E+00   0.52651679E
++00
   19   0.11712925E+00   0.29219133E+01   0.55846889E+00   0.55846889E
++00
   20   0.83663750E-01   0.34572544E+01   0.57979031E+00   0.57979031E
++00
   21   0.59759821E-01   0.40906786E+01   0.58943084E+00   0.58943084E
++00
   22   0.42685587E-01   0.48401561E+01   0.58613183E+00   0.58613183E
++00
   23   0.30489705E-01   0.57269500E+01   0.56862373E+00   0.56862373E
++00
   24   0.21778361E-01   0.67762186E+01   0.53666404E+00   0.53666404E
++00
   25   0.15555972E-01   0.80177300E+01   0.49197001E+00   0.49197001E
++00
   26   0.11111408E-01   0.94867060E+01   0.43819183E+00   0.43819183E
++00
   27   0.79367203E-02   0.11224822E+02   0.37998198E+00   0.37998198E
++00
   28   0.56690859E-02   0.13281388E+02   0.32182467E+00   0.32182467E
++00
   29   0.40493471E-02   0.15714751E+02   0.26720453E+00   0.26720453E
++00
   30   0.28923908E-02   0.18593944E+02   0.21830006E+00   0.21830006E
++00
   31   0.20659934E-02   0.22000651E+02   0.17608839E+00   0.17608839E
++00
   32   0.14757096E-02   0.26031521E+02   0.14065210E+00   0.14065210E
++00
   33   0.10540783E-02   0.30800911E+02   0.11151704E+00   0.11151704E
++00
   34   0.75291305E-03   0.36444130E+02   0.87930132E-01   0.87930132E
+-01
   35   0.53779504E-03   0.43121276E+02   0.69050633E-01   0.69050633E
+-01

[download]

I have been using U and sum of <EDRA> and <EDRB>. I am getting the results in .txt file. Here is the code I was using. 

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);

[download]

Now I want to get the difference in EDRs i.e. Delta<EDR> of each file from minimum energy file i.e. {(<EDRA>+<EDRB>)each file}-{(<EDRA>+<EDRB>)file with minimum energy}. The file with minmum energy is the file for which you helped in writing the code. I want the result of difference in the same text file.

In reply to Re^4: Making commond for large number of files by acrobat118
in thread Making commond for large number of files by acrobat118

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