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remove shell scripts run with subprocess() and launch foldx directly from python

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This commit is contained in:
Tanushree Tunstall 2021-02-08 18:06:02 +00:00
parent d4a7e3b635
commit f95f2a3c93
6 changed files with 86 additions and 17 deletions
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10
foldx/test2/deprecated_shell/mutruncomplex.sh Executable file
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PDB=$1
A=$2
B=$3
n=$4
OUTDIR=$5
cd ${OUTDIR}
logger "Running mutruncomplex"
foldx --command=AnalyseComplex --pdb="${PDB}_Repair_${n}.pdb" --analyseComplexChains=${A},${B} --water=PREDICT --vdwDesign=1
cp ${OUTDIR}/Summary_${PDB}_Repair_${n}_AC.fxout ${OUTDIR}/Summary_${PDB}_Repair_${n}_AC.txt
#sed -i .bak -e 1,8d ${OUTDIR}/Summary_${PDB}_Repair_${n}_AC.txt

9
foldx/test2/deprecated_shell/repairPDB.sh Executable file
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INDIR=$1
PDB=$2
OUTDIR=$3
cd ${OUTDIR}
logger "Running repairPDB"
#foldx --command=RepairPDB --pdb="${PDB}.pdb" --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 outPDB=true --output-dir=${OUTDIR}
foldx --command=RepairPDB --pdb-dir=${INDIR} --pdb=${PDB} --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 outPDB=true --output-dir=${OUTDIR}

7
foldx/test2/deprecated_shell/runPrintNetworks.sh Executable file
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PDB=$1
n=$2
OUTDIR=$3
logger "Running runPrintNetworks"
cd ${OUTDIR}
foldx --command=PrintNetworks --pdb="${PDB}_Repair_${n}.pdb" --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}

9
foldx/test2/deprecated_shell/runcomplex.sh Executable file
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PDB=$1
A=$2
B=$3
OUTDIR=$4
cd ${OUTDIR}
logger "Running runcomplex"
foldx --command=AnalyseComplex --pdb="${PDB}_Repair.pdb" --analyseComplexChains=${A},${B} --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}
cp ${OUTDIR}/Summary_${PDB}_Repair_AC.fxout ${OUTDIR}/Summary_${PDB}_Repair_AC.txt
#sed -i .bak -e 1,8d ${OUTDIR}/Summary_${PDB}_Repair_AC.txt

9
foldx/test2/deprecated_shell/runfoldx.sh Executable file
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PDB=$1
OUTDIR=$2
cd ${OUTDIR}
pwd
ls -l
logger "Running runfoldx"
foldx --command=BuildModel --pdb="${PDB}_Repair.pdb" --mutant-file="individual_list_${PDB}.txt" --ionStrength=0.05 --pH=7 --water=PREDICT --vdwDesign=1 --out-pdb=true --numberOfRuns=1 --output-dir=${OUTDIR}
foldx --command=PrintNetworks --pdb="${PDB}_Repair.pdb" --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}
foldx --command=SequenceDetail --pdb="${PDB}_Repair.pdb" --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}