I have this file where I want to read it starting from a certain line number, until a string. I already used
awk "NR>=$LINE && NR<=$((LINE + 121)) {print}" db_000022_model1.dlg
to read from a specific line until and incremented line number, but right now I need to make it stop by itself at a certain string in order to be able to use it on other files.
DOCKED: ENDBRANCH 7 22
DOCKED: TORSDOF 3
DOCKED: TER
DOCKED: ENDMDL
I want it to stop after it reaches
DOCKED: ENDMDL
#!/bin/bash
# This script is for extracting the pdb files from a sorted list of scored
# ligands
mkdir top_poses
for d in $(head -20 summary_2.0.sort | cut -d, -f1 | cut -d/ -f1)
do
cd "$d"||continue
# find the cluster with the highest population within the dlg
RUN=$(grep '###*' "$d.dlg" | sort -k10 -r | head -1 | cut -d\| -f3 | sed 's/ //g')
LINE=$(grep -ni "BEGINNING GENETIC ALGORITHM DOCKING $RUN of 100" "$d.dlg" | cut -d: -f1)
echo "$LINE"
# extract the best pose and correct the format
awk -v line="$((LINE + 14))" "NR>=line; /DOCKED: ENDMDL/{exit}" "$d.dlg" | sed 's/^........//' > "$d.pdbqt"
# convert the pdbqt file into pdb
#obabel -ipdbqt $d.pdbqt -opdb -O../top_poses/$d.pdb
cd ..
done
When I try the
awk -v line="$((LINE + 14))" "NR>=line; /DOCKED: ENDMDL/{exit}" "$d.dlg" | sed 's/^........//' > "$d.pdbqt"
Just like that in the shell terminal, it works. But in the script it outputs an empty file.
Depending on your requirements for handling DOCKED: ENDMDL
occurring before your target line:
awk -v line="$LINE" 'NR>=line; /DOCKED: ENDMDL/{exit}' db_000022_model1.dlg
or:
awk -v line="$LINE" 'NR>=line{print; if (/DOCKED: ENDMDL/) exit}' db_000022_model1.dlg