Mercurial > repos > bitlab > plidflow
view PLIDflow/scripts/separateChain.sh @ 6:795e11fac81b draft default tip
Included new tools for standardization
author | bitlab |
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date | Wed, 22 Apr 2020 06:12:00 -0400 |
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#!/bin/bash # Arguments # $1 = pdb nbad=$(awk '{if(length($5) > 1) print $0 }' $1 | wc -l) if [[ $nbad -ne 0 ]]; then #cat $1 | awk 'BEGIN{FS="\t"}{ split($0, array, " "); a=substr(array[5],1,1); b=substr(array[5],2); }' cat $1 | gawk 'BEGIN{FS="\t"}{ split($0, array, " "); if(array[5] ~ /([A-Z][0-9]+)/){ a=substr(array[5],1,1); b=substr(array[5],2); gsub(array[5], a" "b, $0); gsub(a" "b" ", a" "b, $0) ; print $0; }else{ print $0}}' > $1.temp.awk grep "ATOM\|HETATM" $1.temp.awk | awk '{ if(length($5)==1) updateName=$5; if($1 == "ATOM" || $1 == "HETATM"){ print $0 > "chain"updateName".pdb"; }}' ; rm $1.temp.awk else grep "ATOM\|HETATM" $1 | awk '{ if(length($5)==1) updateName=$5; if($1 == "ATOM" || $1 == "HETATM"){ print $0 > "chain"updateName".pdb"; }}' ; fi #grep "ATOM\|HETATM" $1 | awk '{ if(length($5)==1) updateName=$5; if($1 == "ATOM" || $1 == "HETATM"){ print $0 > "chain"updateName".pdb"; }}' ; for i in chain* ; do echo "TER" >> $i ; echo "END" >> $i ; done