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Top Forums Shell Programming and Scripting Hundreds of files need manual preparation. Does shell script could do it automatically? Post 302945695 by liuzhencc on Monday 1st of June 2015 03:00:18 PM
Old 06-01-2015
Quote:
Originally Posted by RudiC
To eliminate those duplicates would lead us away from immediate printing to parsing and storing the desired values and then print them in the end section. That would be the major part of implementing of what I mentioned, the template form file to be filled in with actual data. May take a while - no promises.
It already have helped me a lot! Thanks!
I have tried to split the awk from one to three, which means we possibly could insert an individual awk to read the last value of "SCF Done:" like
"
Code:
awk '/SCF D/{foundstring=$5} END{print foundstring}'

"

However, the other two parts dead with unexpected outputs.

Code:
awk '
FNR==1                  {gsub (/^.*\/|\..*$/, "", FILENAME)
                         print "Title of the job"
                         print FILENAME
                         print "Important Comment: The number of lines in the input file, and the"
                         print "*exact* typography for text input needs to be *rigorously* followed!!"
                         print "Temperatures (Next two lines: \"List\", or \"Interval\", then no of temps.)"
                         print "  List"
                         print "  1"
                         print "Values (If \"Interval\", give start and finish temp.)"
                         print "  298.15"
                         print "Pressure (in atm or bar - if given in atm, enter as a negative number. -1 is the G09 default)"
                         print " -1."
                         print "Calculated properties of the species (e.g. from Gaussian output)"
                         print "Electronic Energy"
                        }' feco4_s.log
awk '/SCF Done:/        {foundstring=$5} END{print foundstring}' feco4_s.log
awk '                   {print "Nature of species (Atom = 0, Linear = 1, or General = 3)"
                         print "  3"
                        }
/Rotational.*ber/       {print "Rotational factor (symmetry factor)"
                         print $NF
                        }
/Multiplicity/          {print "Electronic degeneracy (multiplicity)"
                         print $NF "."
                        }
/Molecular mass/        {print "Molecular Weight (amu)"
                         print $(NF-1)
                        }
/Frequencies/           {FC++;for (i=3; i<=5; i++) FR[FC,i]=$i}
/Eigenvalues -- /       {gsub (/\.[0-9][0-9][0-9][0-9][0-9]/,"& ")
                         printf "Moments of Inertia (in amu x au2; none for Atom, 1 for Linear, 3 for General)\n%s\n%s\n%s\n",
                                $3, $4, $5
                        }
END                     {print "Vibrational Frequencies (first line: number; then freqs. in cm-1)"
                         print 3 * FC
                         for (i=3; i<=5; i++) for (j=1; j<=FC; j++) print FR[j,i]
                        }
' feco4_s.log

Thanks again for your effort and your kindness!
 

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