File: ligands-test

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pdb2pqr 2.1.1%2Bdfsg-2
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#!/bin/sh
# autopkgtest check: build and run with default test data
# Author: Tatiana Malygina <merlettaia@gmail.com>

set -e

pkg=pdb2pqr
example_pkg=pdb2pqr-doc

if [ "$ADTTMP" = "" ] ; then
  ADTTMP=$(mktemp -d /tmp/${pkg}-test.XXXXXX)
  trap "rm -rf $ADTTMP" 0 INT QUIT ABRT PIPE TERM
fi

cd $ADTTMP

cp -a /usr/share/doc/${example_pkg}/examples/* .
find . -type f -name "*.gz" -exec gunzip \{\} \;
for lnk in `find . -type l -name "*.gz"` ; do
    ln -s `basename $(readlink $lnk) .gz` `echo $lnk | sed 's/\.gz$//'`
    rm $lnk
done

echo "Run pdb2pqr..."

# following sample call was adopted from fabfile.py, 
#     method "linux_bin_cross_platform_test":
for pdb in 1ABF 1HPV 1HPX 1QBS 1XL5; do
  echo "******** ${pdb} starting"
  pdb2pqr --ff=parse --verbose --ligand="ligands/LIG_${pdb}.mol2" ${pdb} "${pdb}.pqr"
  [ -s "${pdb}.pqr" ]
  echo "******** ${pdb} done"
done