Changeset c2f543 for tests/Calculations/testsuite-calculations-anthracene.at

Timestamp:

Mar 2, 2017, 2:02:46 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, AutomationFragmentation_failures, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IntegrationTest, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

161fed

Parents:

440ac3

git-author:

Frederik Heber <heber@…> (02/20/17 11:26:59)

git-committer:

Frederik Heber <heber@…> (03/02/17 14:02:46)

Message:

Target extracheck now uses Server/PoolWorker when JobMarket is available.

• FIX: anthracene has two possible energies depending on how bond degrees are set.
• check of energy is performed after server and poolworker have been shut down as the kill inside the negative action statement would not work.
• extracheck is running through without error.

File:

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

tests/Calculations/testsuite-calculations-anthracene.at

@@ -25 +25 @@
 DISTANCE="2."
 FILENAME="BondFragment"
+# anthracene energy depends on the way of the bond degree associated in the molecular graph
 ENERGY="-534.0229783"
+OTHERENERGY="-534.0158668"
+ANOTHERENERGY="-534.0442963"
 
 file=${MOL}.pdb
@@ -43 +46 @@
          --analyse-fragment-results \
          --fragment-prefix $FILENAME \
-         --fragment-resultfile ${FILENAME}_results.dat], 
+         --save-fragment-results ${FILENAME}_results.dat], 
          0, [stdout], [stderr])
 AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}'], 0, [stdout], [stderr])
-AT_CHECK([cat stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)
+AT_CHECK([cat stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0, [ignore], [ignore],[
+        AT_CHECK([cat stdout | awk -v energy=$OTHERENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0, [ignore], [ignore],[
+                AT_CHECK([cat stdout | awk -v energy=$ANOTHERENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)])])
 
 AT_CLEANUP