批量输出ESP分析信息的脚本 - 计算化学公社

#!/bin/bash
# define a function to get value, usage: 'string' number (defaut 1)
getvalue(){
grep -m 1 "${1}" $raw |\
grep -Eo ' -?[0-9]+\.*[0-9]+' |\
sed -n "${2:-1}p" |\
sed 's/ //g'
}
echo "Script for generating ESP relative descriptors from multiple gbw files."
tmp=$(mktemp)
list=$(mktemp)
cat << EOF > $tmp
12
0
-1
-1
q
EOF
# for gbws in *.gbw
# do
# echo "Convert from ${gbws} to wfn..."
# $HOME/apps/orca4/orca_2aim ${gbws%.gbw}
# rm -f *.wfx
# echo "done"
# done
echo "\
file,\
Volume (Angstrom^3),\
density (g/cm^3),\
Minimal value (kcal/mol),\
Maximal value (kcal/mol),\
Overall surface area (Angstrom^2),\
Positive surface area (Angstrom^2),\
Negative surface area (Angstrom^2),\
Overall average value (kcal/mol),\
Positive average value (kcal/mol),\
Negative average value (kcal/mol),\
Overall variance (sigma^2_tot) (kcal^2/mol^2),\
Positive variance (kcal^2/mol^2),\
Negative variance (kcal^2/mol^2),\
Balance of charges (nu),\
Product of sigma^2_tot and nu (kcal/mol),\
Internal charge separation (Pi) (kcal/mol),\
Molecular polarity index (MPI) (kcal/mol),\
Nonpolar surface area (|ESP| <= 10 kcal/mol) (Angstrom^2),\
Nonpolar surface area (%),\
Polar surface area (|ESP| > 10 kcal/mol) (Angstrom^2),\
Polar surface area (%)\
" > "$list"
for file in *.wfn
do
echo "Calculating descriptors from $file ..."
raw=$(mktemp)
Multiwfn $file < $tmp > $raw
volume=$(getvalue 'Volume:' 2)
density=$(getvalue 'Estimated density')
minimal=$(getvalue 'Minimal' 1)
maximal=$(getvalue 'Maximal' 2)
osa=$(getvalue 'Overall surface area' 2)
psa=$(getvalue 'Positive surface area' 2)
nsa=$(getvalue 'Negative surface area' 2)
oav=$(getvalue 'Overall average value' 2)
pav=$(getvalue 'Positive average value' 2)
nav=$(getvalue 'Negative average value' 2)
ov=$(getvalue 'Overall variance' 2)
pv=$(getvalue 'Positive variance' 2)
nv=$(getvalue 'Negative variance' 2)
bc=$(getvalue 'Balance of charges')
psn=$(getvalue 'Product of sigma^2_tot and nu' 2)
ics=$(getvalue 'Internal charge separation' 2)
mpi=$(getvalue 'Molecular polarity index' 2)
ns=$(getvalue 'Nonpolar surface area' 2)
nsp=$(getvalue 'Nonpolar surface area' 3)
ps=$(getvalue 'Polar surface area' 2)
psp=$(getvalue 'Polar surface area' 3)
echo "\
$file,\
$volume,\
$density,\
$minimal,\
$maximal,\
$osa,\
$psa,\
$nsa,\
$oav,\
$pav,\
$nav,\
$ov,\
$pv,\
$nv,\
$bc,\
$psn,\
$ics,\
$mpi,\
$ns,\
$nsp,\
$ps,\
$psp\
" >> $list
done
rm $tmp
mv $list descriptors.csv
echo "Finished"

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