#!/bin/bash

mkdir ortho
mkdir meta_para
echo "NSC;SMILES;pka;C1-ID;C1-charge;N-ID;N-charge;H1-ID;H1-charge;H2-ID;H2-charge" > ortho/m-charges.csv; analyze.py m 1 >> ortho/m-charges.csv
echo "NSC;SMILES;pka;C1-ID;C1-charge;N-ID;N-charge;H1-ID;H1-charge;H2-ID;H2-charge" > ortho/e-charges.csv; analyze.py e 1 >> ortho/e-charges.csv
echo "NSC;SMILES;pka;C1-ID;C1-charge;N-ID;N-charge;H1-ID;H1-charge;H2-ID;H2-charge" > ortho/n-charges.csv; analyze.py n 1 >> ortho/n-charges.csv
echo "NSC;SMILES;pka;C1-ID;C1-charge;N-ID;N-charge;H1-ID;H1-charge;H2-ID;H2-charge" > meta_para/m-charges.csv; analyze.py m 0 >> meta_para/m-charges.csv
echo "NSC;SMILES;pka;C1-ID;C1-charge;N-ID;N-charge;H1-ID;H1-charge;H2-ID;H2-charge" > meta_para/e-charges.csv; analyze.py e 0 >> meta_para/e-charges.csv
echo "NSC;SMILES;pka;C1-ID;C1-charge;N-ID;N-charge;H1-ID;H1-charge;H2-ID;H2-charge" > meta_para/n-charges.csv; analyze.py n 0 >> meta_para/n-charges.csv

cd ortho
ls *.csv > ../list_temp
cd ..
sed s/.csv// list_temp > list

cd ortho
cat ../list | while read i
do
	statistics.pl -i $i | R --no-save > $i.Rlog
	mv Rplots.pdf $i.pdf
	extract_statistics.pl < $i.Rlog > $i.R
done
cd ..

cd meta_para
cat ../list | while read i
do
        statistics.pl -i $i | R --no-save > $i.Rlog
        mv Rplots.pdf $i.pdf
        extract_statistics.pl < $i.Rlog > $i.R
done
cd ..  	
