bash/sed: producing 2D bar plots from multi-column data-CodePudding

I am dealing with the analysis of multi-column data organized in the following manner:

#Acceptor                DonorH           Donor   Frames         Frac      AvgDist       AvgAng
lig_608@O1            GLU_166@H       GLU_166@N    13731       0.6865       2.8609     160.4598
lig_608@O2          HIE_163@HE2     HIE_163@NE2     8320       0.4160       2.8412     150.3665
lig_608@N2         ASN_142@HD21     ASN_142@ND2     1575       0.0788       2.9141     157.3493
lig_608@N2           THR_25@HG1      THR_25@OG1      218       0.0109       2.8567     156.0376
lig_608@O1         GLN_189@HE22     GLN_189@NE2       72       0.0036       2.8427     157.3778
lig_608@N2         ASN_142@HD22     ASN_142@ND2       43       0.0022       2.9093     165.3063
lig_608@N2            SER_46@HG       SER_46@OG       32       0.0016       2.8710     159.8673
lig_608@F1           HIE_41@HE2      HIE_41@NE2       31       0.0015       2.8904     153.0763
lig_608@O2           SER_144@HG      SER_144@OG       20       0.0010       2.8147     144.6951
lig_608@N2           THR_24@HG1      THR_24@OG1       16       0.0008       2.8590     165.3937
lig_608@O2            GLY_143@H       GLY_143@N       15       0.0008       2.8729     149.1930
lig_608@F1         GLN_189@HE22     GLN_189@NE2       15       0.0008       2.9192     146.2273
lig_608@O2            SER_144@H       SER_144@N       10       0.0005       2.9259     148.8008
lig_608@N2             THR_26@H        THR_26@N        8       0.0004       2.9491     149.1861
lig_608@O2            GLU_166@H       GLU_166@N        4       0.0002       2.8839     150.1238
lig_608@N2         GLN_189@HE21     GLN_189@NE2        3       0.0001       2.9567     153.7993
lig_608@N2         ASN_119@HD21     ASN_119@ND2        2       0.0001       2.8564     147.7916
lig_608@O2            CYS_145@H       CYS_145@N        2       0.0001       2.8867     151.6423
lig_608@O1         GLN_189@HE21     GLN_189@NE2        2       0.0001       2.8888     148.3678
lig_608@N2            GLY_143@H       GLY_143@N        2       0.0001       2.9658     149.2518
lig_608@F1         GLN_189@HE21     GLN_189@NE2        1       0.0001       2.8675     139.9754
lig_608@F1            GLN_189@H       GLN_189@N        1       0.0001       2.8987     168.1758
lig_608@N2           HIE_41@HE2      HIE_41@NE2        1       0.0001       2.9411     147.0443

From this I need to take into account the info from the third column (donor) as well as the fifth column (Frac) and print the 2D histogram of the data taking into account the values (of the fifth column) bigger then 0.01. So in the demonstrated example, only the following data should be considered:

#Donor                #Frac
GLU_166@N              0.6865 
HIE_163@NE2            0.4160
ASN_142@ND2            0.0788
THR_25@OG1             0.0109

and the 2D histogram should plot # Donor on X and #Frac on Y (in %)

Before I had to add the following lines to the reduced 2D datafile in order that it could be recognized by gracebat as 2D bar plot:

@    title  "No tittle"
@    xaxis  label "Donor"
@    yaxis  label "Frac"
@s0 line type 0
@TYPE bar
# here is the data in 2 column format

Is it possible to automatize such file post-processing to produce the bar plot on-the-fly ? alternatively I would be grateful for sed solution to edit the datafile on the fly to reduce it to 2 columns and insert in the begining @ lines required for bar graph ploting using:

sed -i 's/old-text/new-text/g' datafile

CodePudding user response：

sed isn't meant for this kind of task, you should use awk:

awk  '
    BEGIN {
        print "@ title \"No title\""
        print "@ xaxis label \"Donor\""
        print "@ yaxis label \"Frac\""
        print "@s0 line type 0"
        print "@TYPE bar"
    }
    NR > 1 && $5 > 0.01 { print $3, $5 }
' file.txt