Issue
My AWK script processes each log file from the folder "${results}, from which it looks for a pattern (a number occurred on the first line of ranking table) and then print it in one line together with the filename of the log:
awk '$1=="1"{sub(/.*\//,"",FILENAME); sub(/\.log/,"",FILENAME); printf("%s: %s\n", FILENAME, $2)}' "${results}"/*_rep"${i}".log
Here is the format of each log file, from which the number
-9.14
should be taken
AutoDock Vina v1.2.3
#################################################################
# If you used AutoDock Vina in your work, please cite: #
# #
# J. Eberhardt, D. Santos-Martins, A. F. Tillack, and S. Forli #
# AutoDock Vina 1.2.0: New Docking Methods, Expanded Force #
# Field, and Python Bindings, J. Chem. Inf. Model. (2021) #
# DOI 10.1021/acs.jcim.1c00203 #
# #
# O. Trott, A. J. Olson, #
# AutoDock Vina: improving the speed and accuracy of docking #
# with a new scoring function, efficient optimization and #
# multithreading, J. Comp. Chem. (2010) #
# DOI 10.1002/jcc.21334 #
# #
# Please see https://github.com/ccsb-scripps/AutoDock-Vina for #
# more information. #
#################################################################
Scoring function : vina
Rigid receptor: /home/gleb/Desktop/dolce_vita/temp/nsp5holoHIE.pdbqt
Ligand: /home/gleb/Desktop/dolce_vita/temp/active2322.pdbqt
Grid center: X 11.106 Y 0.659 Z 18.363
Grid size : X 18 Y 18 Z 18
Grid space : 0.375
Exhaustiveness: 48
CPU: 48
Verbosity: 1
Computing Vina grid ... done.
Performing docking (random seed: -1717804037) ...
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
mode | affinity | dist from best mode
| (kcal/mol) | rmsd l.b.| rmsd u.b.
-----+------------+----------+----------
1 -9.14 0 0
2 -9.109 2.002 2.79
3 -9.006 1.772 2.315
4 -8.925 2 2.744
5 -8.882 3.592 8.189
6 -8.803 1.564 2.092
7 -8.507 4.014 7.308
8 -8.36 2.489 8.193
9 -8.356 2.529 8.104
10 -8.33 1.408 3.841
It works OK for a moderate number of input log files (tested for up to 50k logs), but does not work for the case of big number of the input logs (e.g. with 130k logs), producing the following error:
./dolche_finito.sh: line 124: /usr/bin/awk: Argument list too long
How could I adapt the AWK script to be able processing any number of input logs?
Solution
If you get a /usr/bin/awk: Argument list too long
then you'll have to control the number of "files" that you supply to awk
; the standard way to do that efficiently is:
results=. # ???
i=00001 # ???
output= # ???
find "$results" -type f -name "*_rep$i.log" -exec awk '
FNR == 1 {
filename = FILENAME
sub(/.*\//,"",filename)
sub(/\.[^.]*$/,"",filename)
}
$1 == 1 { printf "%s: %s\n", filename, $2 }
' {} + |
LC_ALL=C sort -t':' -k2,2g > "$results"/ranking_"$output"_rep"$i".csv
edit: appended the rest of the chain as asked in comment
note: you might need to specify other predicates to the find
command if you don't want it to search the sub-folders of $results
recursively
Answered By - Fravadona Answer Checked By - Terry (WPSolving Volunteer)