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  • tests/Calculations/testsuite-calculations-phenanthrene.at

    r343c5a rabfc95  
    3535        --select-molecule-by-id 0 \
    3636        --select-molecules-atoms \
    37         --correct-bonddegree \
    3837        --fragment-molecule $FILENAME \
    3938        --order 3 \
    … …  
    4544         --fragment-resultfile ${FILENAME}_results.dat],
    4645         0, [stdout], [stderr])
    47 AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($2 - energy)/energy) > 1e-5) exit(1)}'], 0)
     46AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs($2 - energy) > 1e-5) exit(1)}'], 0)
    4847
    4948AT_CLEANUP
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