GroEl example file : func.sh
#!/bin/sh
#FILE: func.sh
#AUTHOR: Karsten Suhre
#DATE: Fri Jul 9 15:54:25 CEST 2004
#PURPOSE: run NMA and URO using input func.in from NORMA.exe and output func.out
#BUGS:
#MODIF:
# "Beware of bugs in the above code; I have only proved it correct, not
# tried it."
# -- Donald Knuth
# redirect all output to log file
exec > func.log 2>&1
# the name of the PDB file
pdb=1aonA.pdb
base=`basename $pdb .pdb`
# clean-up old files
rm func.out $base.NMApert.pdb 2> /dev/null
# do some checks
if [ ! -f func.in ] ; then
echo "ERROR: no input parameters: func.in"
exit 1
fi
if [ ! -e ./d/$base.pdb ] ; then
echo "ERROR: no PDB file: ./d/$base.pdb"
exit 1
fi
echo "func.sh computing NMA and URO for input parameters "`head -1 func.in`
# generate a perturbed model using NMA
echo pert_multi_mode.sh ./d/$base.pdb `head -1 func.in`
pert_multi_mode.sh ./d/$base.pdb `head -1 func.in`
cat > ./d/$base.NMApert.pdb <> ./d/$base.NMApert.pdb
rm $base.NMApert.pdb
# run URO
./go.URO.minimize || exit 1
echo "func.sh terminated for input parameters "`head -1 func.in`
If you find NORMA helpful for your research, please cite :
This page is maintained by Yves-Henri Sanejouand.
NORMA was developped by Karsten Suhre.
Last modification: 14 May 2014.
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