diff --git a/run_interact.sh b/run_interact.sh index 46b3863..22955e1 100644 --- a/run_interact.sh +++ b/run_interact.sh @@ -4,22 +4,26 @@ # Lima-Peru # ################################### -ligand_code=UNL -pdb=md_400_last.pdb +ligand_code=UNK +pdb=all_traj.pdb i=1 while read line; do echo "$i" - echo "${line}" >> model_${i}.pdb - [[ ${line[0]} == END ]] && ((i++)) + echo "${line}" >> model_${i}.pdb + [[ ${line[0]} == ENDMDL ]] && ((i++)) done < $pdb for file in model_*; do + sed -i '1,5d' ${file} mkdir ${file%.pdb} && mv ${file} ${file%.pdb}; done for d in model_*; do cd ${d} - plip -f model*.pdb -t -v -q -s + plip -f model_* -t -q -s cd ../; done +rm */*proton* +rm */*fixed* + k=1 for d in */; do echo "$k" @@ -27,48 +31,39 @@ for d in */; do sed -n -e '/($ligand_code) - SMALLMOLECULE/,/SMALLMOLECULE/p' *.txt > all_interact.dat sed -i '/(HSD)/,/EOF/d' report.txt if [ -f all_interact.dat ]; - then - cat *.txt >> all_interact.dat; + then + cat *.txt >> all_interact.dat; fi - sed -i '$ d' all_interact.dat echo "**" >> all_interact.dat sed -i -z 's/+//g; s/-//g; s/=//g; s/|//g; s/*\*\n/\n/g' all_interact.dat - awk '{print $1,$2}' all_interact.dat > res_interact.dat + awk '{print $1,$2}' all_interact.dat > res_interact.dat + sed -i '/^ $/d' res_interact.dat + rm all_interact.dat #Hydrophobic sed -n -e '/Hydrophobic Interactions/,/*/p' res_interact.dat > hydrophobic.dat sed -i 's/ /-/g' hydrophobic.dat - sed -i -z 's/\n\-//g' hydrophobic.dat - sed -i 's/RESNR-RESTYPE//' hydrophobic.dat - grep -v "\*" hydrophobic.dat > temp && mv temp hydrophobic.dat - sed '/^$/d' hydrophobic.dat > temp && mv temp hydrophobic.dat + sed -i '/*/d' hydrophobic.dat + sed -i '1d' hydrophobic.dat #H-bond - sed -n -e '/Hydrogen Bonds/,/*/p' res_interact.dat > h_bond.dat - sed -i 's/ /-/g' h_bond.dat - sed -i -z 's/\n\-//g' h_bond.dat - sed -i 's/RESNR-RESTYPE//' h_bond.dat - grep -v "\*" h_bond.dat > temp && mv temp h_bond.dat - sed '/^$/d' h_bond.dat > temp && mv temp h_bond.dat + sed -n -e '/Hydrogen Bonds/,/*/p' res_interact.dat > h_bond.dat + sed -i 's/ /-/g' h_bond.dat + sed -i '/*/d' h_bond.dat + sed -i '1d' h_bond.dat #Salt-bridges sed -n -e '/Salt Bridges/,/*/p' res_interact.dat > salt_bridges.dat - sed -i 's/ /-/g' salt_bridges.dat - sed -i -z 's/\n\-//g' salt_bridges.dat - sed -i 's/RESNR-RESTYPE//' salt_bridges.dat - grep -v "\*" salt_bridges.dat > temp && mv temp salt_bridges.dat - sed '/^$/d' salt_bridges.dat > temp && mv temp salt_bridges.dat + sed -i 's/ /-/g' salt_bridges.dat + sed -i '/*/d' salt_bridges.dat + sed -i '1d' salt_bridges.dat #pi-Stacking sed -n -e '/piStacking/,/*/p' res_interact.dat > pi_stacking.dat - sed -i 's/ /-/g' pi_stacking.dat - sed -i -z 's/\n\-//g' pi_stacking.dat - sed -i 's/RESNR-RESTYPE//' pi_stacking.dat - grep -v "\*" pi_stacking.dat > temp && mv temp pi_stacking.dat - sed '/^$/d' pi_stacking.dat > temp && mv temp pi_stacking.dat + sed -i 's/ /-/g' pi_stacking.dat + sed -i '/*/d' pi_stacking.dat + sed -i '1d' pi_stacking.dat #pi-Cation sed -n -e '/piCation/,/*/p' res_interact.dat > pi_cation.dat - sed -i 's/ /-/g' pi_cation.dat - sed -i -z 's/\n\-//g' pi_cation.dat - sed -i 's/RESNR-RESTYPE//' pi_cation.dat - grep -v "\*" pi_cation.dat > temp && mv temp pi_cation.dat - sed '/^$/d' pi_cation.dat > temp && mv temp pi_cation.dat + sed -i 's/ /-/g' pi_cation.dat + sed -i '/*/d' pi_cation.dat + sed -i '1d' pi_cation.dat cd ../ ((k++)); done @@ -76,7 +71,7 @@ cat */h_bond.dat >> h_bond.dat cat */hydrophobic.dat >> hydrophobic.dat cat */salt_bridges.dat >> salt_bridges.dat cat */pi_stacking.dat >> pi_stacking.dat -cat */pi_cation.dat >> pi_cation.dat; +cat */pi_cation.dat >> pi_cation.dat # INTERACTION CODES: HB=h-bond; H=hydrophobic; SB=sald bridge; pS=pi-stacking; pC=pi-cation sed -e 's/$/ HB/' -i h_bond.dat sed -e 's/$/ H/' -i hydrophobic.dat @@ -85,19 +80,18 @@ sed -e 's/$/ pS/' -i pi_stacking.dat sed -e 's/$/ pC/' -i pi_cation.dat cat *dat >> all_interactions.dat sort -o all_interactions.dat all_interactions.dat -uniq all_interactions.dat -c > unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ //g' unique_interactions.csv -sed -i 's/ /,/g' unique_interactions.csv -sort -t , -k 2 -g -o unique_interactions.csv unique_interactions.csv -sed -i '1 i\N,res,type' unique_interactions.csv +uniq all_interactions.dat -c > unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ //g' unique.csv +sed -i 's/ /,/g' unique.csv +sort -t , -k 2 -g -o unique.csv unique.csv +sed -i '1 i\N,res,type' unique.csv mkdir plip_results -mv model*/ plip_results -rm *.dat +mv model_* plip_results