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#!/usr/bin/env bash
test_compass() {
cd tests/
cp -r ../examples/all_atom/force_field_COMPASS/alkane_chain_single/ .
cd alkane_chain_single/
bash README_setup.sh
assertTrue "system.data file not created" "[ -s system.data ]"
NUM_DIHEDRALS=`grep dihedrals system.data | awk '{print $1}'`
assertTrue "system.data missing dihedrals" "[ $NUM_DIHEDRALS -gt 0 ]"
cleanup_moltemplate.sh
NUM_DIHEDRALS=`grep dihedrals system.data | awk '{print $1}'`
assertTrue "cleanup_moltemplate.sh failed: system.data missing dihedrals" "[ $NUM_DIHEDRALS -gt 0 ]"
NUM_DIHEDRAL_TYPES=`grep "dihedral types" system.data | awk '{print $1}'`
assertTrue "cleanup_moltemplate.sh failed: wrong number of dihedral types after cleanup" "[ $NUM_DIHEDRAL_TYPES -eq 3 ]"
assertTrue "cleanup_moltemplate.sh failed: system.in.charges file not created" "[ -s system.in.charges ]"
cd ../
rm -rf alkane_chain_single/
cd ../
}
. tests/shunit2/shunit2
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