Changes in tests/Calculations/testsuite-calculations-phenanthrene.at [abfc95:343c5a]

File:

• tests/Calculations/testsuite-calculations-phenanthrene.at (modified) (2 diffs)

tests/Calculations/testsuite-calculations-phenanthrene.at

@@ -35 +35 @@
         --select-molecule-by-id 0 \
         --select-molecules-atoms \
+        --correct-bonddegree \
         --fragment-molecule $FILENAME \
         --order 3 \
@@ -44 +45 @@
          --fragment-resultfile ${FILENAME}_results.dat], 
          0, [stdout], [stderr])
-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) > 1e-5) exit(1)}'], 0)
+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)
 
 AT_CLEANUP