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make_structures.sh
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#!/bin/bash
function look_for_jam {
n_max_proc=20
n_proc=$(ps aux | grep "generator" | sed "/grep/d" | wc -l | awk '{print $1}')
while [ $(echo "${n_proc} >= ${n_max_proc}" | bc -lq ) == 1 ] ; do
sleep 30
n_proc=$(ps aux | grep "generator" | sed "/grep/d" | wc -l | awk '{print $1}')
done
sleep 0.1
}
declare -A ligands
make
#IRMOF:
ligands[1]="li1"
ligands[2]="li2"
ligands[3]="li3"
ligands[4]="li4"
ligands[5]="li5"
ligands[6]="li6"
ligands[7]="li7"
ligands[8]="li8"
ligands[9]="li9"
ligands[10]="l10"
ligands[11]="l11"
ligands[12]="l12"
#IRMOF:
#ligands[1]="imi"
#ligands[2]="mim"
#ligands[3]="bim"
# main code:
make
for topology in "SOD" "SZ7" ; do
macro_folder=Pure
if [ ! -d $macro_folder ] ; then mkdir $macro_folder ; fi
for (( i=1; i<=12; i++ )) ; do
linker_1=${ligands[${i}]}
folder=${topology}_${linker_1}_pure
if [ ! -d $macro_folder/$folder ] ; then mkdir $macro_folder/$folder ; fi
cd ${macro_folder}/$folder
look_for_jam
echo "[send] $folder"
ln -s ../../generator
ln -s ../../tbp_database
nohup ./generator -t $topology -l 1 ${linker_1} 1.0 > ${folder}.txt &
cd ../..
done
macro_folder=Binary
if [ ! -d $macro_folder ] ; then mkdir $macro_folder ; fi
for (( i=1; i<=12; i++ )) ; do
linker_1=${ligands[${i}]}
for (( j=i+1; i<=12; i++ )) ; do
linker_2=${ligands[${j}]}
if [ "$linker_1" != "$linker_2" ] ; then
for molar_fraction in $(seq 0.10 0.10 0.90 ) ; do
folder=${topology}_${linker_1}_${molar_fraction}_${linker_2}_$(bc <<<"scale=2;1.0-${molar_fraction}")_binary
if [ ! -d $macro_folder/$folder ] ; then mkdir $macro_folder/$folder ; fi
cd ${macro_folder}/$folder
look_for_jam
echo "[send] $folder"
ln -s ../../generator
ln -s ../../tbp_database
nohup ./generator -t $topology -l 2 ${linker_1} ${molar_fraction} ${linker_2} $(bc <<<"scale=2;1.0-${molar_fraction}") > ${folder}.txt &
cd ../..
done
fi
done
done
#macro_folder=Ternary
#if [ ! -d $macro_folder ] ; then mkdir $macro_folder ; fi
#link_1=${ligands[1]}
#link_2=${ligands[2]}
#link_3=${ligands[3]}
#for i in $(seq 0.1 0.1 0.9 ) ; do
# for j in $(seq 0.1 0.1 0.9 ) ; do
# for k in $(seq 0.1 0.1 0.9 ) ; do
# sum=$(bc <<<"scale=5;$i + $j + $k")
# iu=$(bc <<<"scale=4;$i / $sum")
# ju=$(bc <<<"scale=4;$j / $sum")
# ku=$(bc <<<"scale=4;$k / $sum")
# folder=${topology}_${link_1}_${iu}_${link_2}_${ju}_${link_3}_${ku}_ternary
# if [ ! -d $macro_folder/$folder ] ; then mkdir $macro_folder/$folder ; fi
# cd ${macro_folder}/$folder
# look_for_jam
# echo "[send] $folder"
# ln -s ../../generator
# ln -s ../../tbp_database
# nohup ./generator -t $topology -l 3 ${link_1} $iu ${link_2} $ju ${link_3} $ku > ${folder}.txt &
# cd ../..
# done
# done
#done
done
exit 0