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3.convert_rdf2pmf.sh
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3.convert_rdf2pmf.sh
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rm 3.total_number_curves_no-redundant.log
return_dir=`pwd`
echo 'main location:' $return_dir
echo
cd DATA
for ((v=1; v<=4 ; v+=1)) do
if [ $v -eq 1 ]; then
virus=ZIKV-UG
fi
if [ $v -eq 2 ]; then
virus=ZIKV-BR
fi
if [ $v -eq 3 ]; then
virus=DENV2
fi
if [ $v -eq 4 ]; then
virus=WNV
fi
echo $virus
cd $virus
for ((f=4; f<=5 ; f+=1)) do
if [ $f -eq 1 ]; then
arch=monomer
fi
if [ $f -eq 2 ]; then
arch=dimer
fi
if [ $f -eq 3 ]; then
arch=dimer_0.005M
fi
if [ $f -eq 4 ]; then
arch=dimer
fi
if [ $f -eq 5 ]; then
arch=d_vdw
fi
if [ $f -eq 6 ]; then
arch=fixed_charges
fi
if [ $f -eq 7 ]; then
arch=charge_central
fi
if [ $f -eq 8 ]; then
arch=charge_distributed
fi
cd $arch
ls | grep rdf | grep pH > unique_rdf
line=$(ls | grep rdf | grep pH | wc -l)
for ((l=1; l <= $line ; l+=1)) do
file_rdf=$(head -n$l unique_rdf | tail -n1)
file_pmf=$(echo $file_rdf | sed 's/_rdf/_pmf/g')
echo $file_rdf '->' $file_pmf
rm -r $file_pmf
mkdir -p $file_pmf
cd $file_pmf
pwd
# Converting rdf to pmf
cp ${return_dir}/3.pmf.py .
sed 's/##dir##/'${file_rdf}'/g' 3.pmf.py > 333 ; mv 333 3.pmf.py
python 3.pmf.py
# Comparing pmf curves
echo comparing curves
number_rdfs=$(tail -n1 list_rdfs.log)
cp ${return_dir}/3.comparison.py .
sed 's/###max###/'${number_rdfs}'/g' 3.comparison.py > 333 ; mv 333 3.comparison.py
python 3.comparison.py
# Removing repeated pmf curves
echo removing repeated curves
cp ${return_dir}/3.remove_rep.sh .
sed 's/###max###/'${number_rdfs}'/g' 3.remove_rep.sh > 333 ; mv 333 3.remove_rep.sh
chmod +x 3.remove_rep.sh
./3.remove_rep.sh
pwd > location
paste location number_no_rep > num
cat num >> ${return_dir}/3.total_number_curves_no-redundant.log
rm num
rm location
cd ..
echo
done
rm unique_rdf
cd ..
done
echo
cd ..
done
aplay /usr/share/sounds/sound-icons/piano-3.wav