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#!/usr/bin/env bash
test_oplsaa() {
cd tests/
cp -r ../examples/all_atom/force_field_OPLSAA/ethylene+benzene .
cd ethylene+benzene/
bash README_setup.sh
assertTrue "system.data file not created" "[ -s system.data ]"
NUM_IMPROPERS=`grep impropers system.data | awk '{print $1}'`
assertTrue "system.data missing impropers" "[ $NUM_IMPROPERS -gt 0 ]"
cleanup_moltemplate.sh
NUM_IMPROPERS=`grep impropers system.data | awk '{print $1}'`
assertTrue "cleanup_moltemplate.sh failed: system.data missing impropers" "[ $NUM_IMPROPERS -gt 0 ]"
NUM_IMPROPER_TYPES=`grep "improper types" system.data | awk '{print $1}'`
assertTrue "cleanup_moltemplate.sh failed: wrong number of improper types after cleanup" "[ $NUM_IMPROPER_TYPES -eq 2 ]"
assertTrue "cleanup_moltemplate.sh failed: system.in.charges file not created" "[ -s system.in.charges ]"
cd ../
rm -rf ethylene+benzene/
cd ../
}
. tests/shunit2/shunit2
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