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Top Forums Shell Programming and Scripting Hundreds of files need manual preparation. Does shell script could do it automatically? Post 302945677 by RudiC on Monday 1st of June 2015 01:23:05 PM
Old 06-01-2015
This is as far as I get on first attempt; use it as a template to be enhanced. For the correct order of lines of information, it might be worthwhile to create a template form to be read and then filled in from the log files.
Code:
awk '
FNR==1                  {gsub (/^.*\/|\..*$/, "", FILENAME)
                         print FILENAME 
                        }
/SCF Done:/             {print "Electronic Energy"
                         print $5
                        }
/Molecular mass/        {print "Molecular Weight (amu)"
                         print $(NF-1)
                        }
/Temperature/           {print "Values (If \"Interval\", give start and finish temp.)"
                         print $3
                        }
/Pressure/              {print "Pressure (in atm or bar - if given in atm, enter as a negative number. -1 is the G09 default)"
                         print ($NF=="Atm."?"-":"") $(NF-1)
                        }
/Multiplicity/          {print "Electronic degeneracy (multiplicity)"
                         print $NF "."
                        }
/Rotational.*ber/       {print "Rotational factor (symmetry factor)"
                         print $NF
                        }
/Frequencies/           {FC++;for (i=3; i<=5; i++) FR[FC,i]=$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]
                        }    
' /tmp/feco4_s.log.txt

resulting in
Code:
feco4_s
Electronic degeneracy (multiplicity)
1.
Electronic Energy
-1715.82310939
Electronic degeneracy (multiplicity)
1.
Electronic Energy
-1715.82310939
Values (If "Interval", give start and finish temp.)
Kelvin.
Pressure (in atm or bar - if given in atm, enter as a negative number. -1 is the G09 default)
-1.00000
Molecular Weight (amu)
167.91460
Moments of Inertia (in amu x au2; none for Atom, 1 for Linear, 3 for General)
1284.73849
1536.05333
2170.19761
Rotational factor (symmetry factor)
2.
Vibrational Frequencies (first line: number; then freqs. in cm-1)
21
45.7886
96.4952
353.2741
427.8395
499.7992
640.4272
2062.0748
66.7894
96.9991
363.5129
430.9072
537.9941
640.7995
2062.6585
79.7836
335.4020
422.7705
448.4787
595.3209
2042.2981
2151.4066

This User Gave Thanks to RudiC For This Post:
 

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SYSSTAT(5)							Linux User's Manual							SYSSTAT(5)

NAME
sysstat - sysstat configuration file. DESCRIPTION
This file is read by sa1(8) and sa2(8) shell scripts from the sysstat's set of tools. It consists of a sequence of shell variable assign- ments used to configure sysstat logging. The variables and their meanings are: HISTORY The number of days during which a daily data file or a report should be kept. Data files or reports older than this number of days will be removed by the sa2(8) shell script. COMPRESSAFTER Number of days after which daily data files are to be compressed, either by gzip or bzip2. SADC_OPTIONS Options that should be passed to sadc(8). With these options (see sadc(8) manual page), you can select some additional data which are going to be saved in daily data files. These options are used only when a new data file is created. They will be ignored with an already existing one. FILES
/etc/sysconfig/sysstat AUTHOR
Sebastien Godard (sysstat <at> orange.fr) SEE ALSO
sadc(8), sa1(8), sa2(8) http://pagesperso-orange.fr/sebastien.godard/ Linux SEPTEMBER 2010 SYSSTAT(5)
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