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Reading a log file

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# 8  
Old 08-19-2015
I just want to read energies from them and make a table as I showed in the fomer post.
and I can only classify the energies in those tables if I have file names.
and the file names are different they can only be found by their extensions .out.
Last edited by raymondg; 08-19-2015 at 05:25 PM..
# 9  
Old 08-19-2015
Specifications are difficult thing to write; wild guessing lead me to offer this as a zeroth approximation for the four files in one directory as posted above:
Code:
awk '
BEGIN   {print "Compound\tState\tMethod\tEnergy"}
        {n=split(FILENAME, T, "-")
         printf "%s\t%s\t%s\n", T[1], substr(T[n],1,1)=="t"?"triplet":"singlet", T[2]=="CC"?"CC":"DFT"
        }
' *.out
Compound    State    Method    Energy
CHSiH3    singlet    CC
CHSiH3    triplet    CC
CHSiH3    singlet    DFT
CHSiH3    triplet    DFT

By no means I'm in a position to fill in the energy column, as the sample input file you posted has 97 occurrences of the word "energy" in it, and even the "FINAL SINGLE POINT ENERGY" phrase that you try to match in your code snippet comes up with 6 different values in that file.
This User Gave Thanks to RudiC For This Post:
raymondg
# 10  
Old 08-19-2015
the energy which would needs to be placed there is the "FINAL SINGLE POINT ENERGY" which shows up after the keyword "Hurray" shows up.
I had written a code in mathematica to deal it but shell is so different and I'm mixed up!
# 11  
Old 08-19-2015
Try
Code:
awk '
BEGIN           {print "Compound\tState\tMethod\tEnergy"}
FNR==1          {n=split(FILENAME, T, "-")
                 printf "%s\t%s\t%s\t", T[1], substr(T[n],1,1)=="t"?"triplet":"singlet", T[2]=="CC"?"CC":"DFT"
                 FOUND=0
                }
/HURRAY/        {FOUND=1
                }
FOUND &&
/^FINAL.*ERGY/  {print $NF
                }
' *.out
Compound    State    Method    Energy
/tmp/input    singlet    DFT    -39.022584378179

And - try to be way more specific, precise, and detailed in your requests to follow!
This User Gave Thanks to RudiC For This Post:
raymondg
# 12  
Old 08-20-2015
Quote:
Originally Posted by RudiC
Try
Code:
awk '
BEGIN           {print "Compound\tState\tMethod\tEnergy"}
FNR==1          {n=split(FILENAME, T, "-")
                 printf "%s\t%s\t%s\t", T[1], substr(T[n],1,1)=="t"?"triplet":"singlet", T[2]=="CC"?"CC":"DFT"
                 FOUND=0
                }
/HURRAY/        {FOUND=1
                }
FOUND &&
/^FINAL.*ERGY/  {print $NF
                }
' *.out
Compound    State    Method    Energy
/tmp/input    singlet    DFT    -39.022584378179

And - try to be way more specific, precise, and detailed in your requests to follow!
Sorry I get a syntax error on the line
Code:
printf "%s\t%s\t%s\t", T[1], substr(T[n],1,1)=="t"?"triplet":"singlet", T[2]=="CC"?"CC":"DFT"

Code:
awk: syntax error at source line 4
 context is
	                 printf "%s\t%s\t%s\n", T[1], >>>  substr(T[n],1,1)== <<< 
awk: illegal statement at source line 4
awk: illegal statement at source line 4

Last edited by raymondg; 08-20-2015 at 10:29 AM..
# 13  
Old 08-20-2015
Use nawk on Solaris.
This User Gave Thanks to Corona688 For This Post:
raymondg
# 14  
Old 08-20-2015
I'm on a max OS X 10.10
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