Changeset ff72fb

Timestamp:

Aug 20, 2014, 1:06:16 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Children:

c1413b

Parents:

e6ca85

git-author:

Frederik Heber <heber@…> (07/17/14 21:52:05)

git-committer:

Frederik Heber <heber@…> (08/20/14 13:06:16)

Message:

TESTFIX: extracheck threshold is _relative_ 1e-5.

Location:

tests/Calculations

Files:

• testsuite-calculations-1_2-dimethoxyethane.at (modified) (1 diff)
• testsuite-calculations-1_2-dimethylbenzene.at (modified) (1 diff)
• testsuite-calculations-2-methylcyclohexanone.at (modified) (1 diff)
• testsuite-calculations-N_N-dimethylacetamide.at (modified) (1 diff)
• testsuite-calculations-anthracene.at (modified) (1 diff)
• testsuite-calculations-benzene.at (modified) (1 diff)
• testsuite-calculations-cholesterol.at (modified) (1 diff)
• testsuite-calculations-coronene.at (modified) (1 diff)
• testsuite-calculations-cycloheptane.at (modified) (1 diff)
• testsuite-calculations-dimethyl_bromomalonate.at (modified) (1 diff)
• testsuite-calculations-glucose.at (modified) (1 diff)
• testsuite-calculations-heptan.at (modified) (1 diff)
• testsuite-calculations-isoleucine.at (modified) (1 diff)
• testsuite-calculations-naphthalene.at (modified) (1 diff)
• testsuite-calculations-neohexane.at (modified) (1 diff)
• testsuite-calculations-phenanthrene.at (modified) (1 diff)
• testsuite-calculations-proline.at (modified) (1 diff)
• testsuite-calculations-putrescine.at (modified) (1 diff)
• testsuite-calculations-tartaric_acid.at (modified) (1 diff)

tests/Calculations/testsuite-calculations-1_2-dimethoxyethane.at

@@ -45 +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

tests/Calculations/testsuite-calculations-1_2-dimethylbenzene.at

@@ -45 +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

tests/Calculations/testsuite-calculations-2-methylcyclohexanone.at

@@ -45 +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

tests/Calculations/testsuite-calculations-N_N-dimethylacetamide.at

@@ -45 +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

tests/Calculations/testsuite-calculations-anthracene.at

@@ -44 +44 @@
          --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

tests/Calculations/testsuite-calculations-benzene.at

@@ -45 +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

tests/Calculations/testsuite-calculations-cholesterol.at

@@ -45 +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

tests/Calculations/testsuite-calculations-coronene.at

@@ -44 +44 @@
          --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

tests/Calculations/testsuite-calculations-cycloheptane.at

@@ -45 +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

tests/Calculations/testsuite-calculations-dimethyl_bromomalonate.at

@@ -45 +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

tests/Calculations/testsuite-calculations-glucose.at

@@ -45 +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

tests/Calculations/testsuite-calculations-heptan.at

@@ -45 +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

tests/Calculations/testsuite-calculations-isoleucine.at

@@ -45 +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

tests/Calculations/testsuite-calculations-naphthalene.at

@@ -44 +44 @@
          --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

tests/Calculations/testsuite-calculations-neohexane.at

@@ -45 +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

tests/Calculations/testsuite-calculations-phenanthrene.at

@@ -44 +44 @@
          --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

tests/Calculations/testsuite-calculations-proline.at

@@ -45 +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

tests/Calculations/testsuite-calculations-putrescine.at

@@ -45 +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

tests/Calculations/testsuite-calculations-tartaric_acid.at

@@ -45 +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