Tanushree Tunstall
4d686e2933
* command-line args * creating necessary dirs automagically * code cleanup, syntax errors, etc etc
10 lines
356 B
Bash
Executable file
10 lines
356 B
Bash
Executable file
PDB=$1
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A=$2
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B=$3
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OUTDIR=$4
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cd ${OUTDIR}
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logger "Running runcomplex"
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foldx --command=AnalyseComplex --pdb="${PDB}_Repair.pdb" --analyseComplexChains=${A},${B} --water=PREDICT --vdwDesign=1 --output-dir=${OUTDIR}
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cp ${OUTDIR}/Summary_${PDB}_Repair_AC.fxout ${OUTDIR}/Summary_${PDB}_Repair_AC.txt
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#sed -i .bak -e 1,8d ${OUTDIR}/Summary_${PDB}_Repair_AC.txt
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