Changeset 878044 for tests/Fragmentations/testsuite.at

Timestamp:

Oct 13, 2011, 7:00:40 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

bc28b0

Parents:

88f629

git-author:

Frederik Heber <heber@…> (10/13/11 18:26:44)

git-committer:

Frederik Heber <heber@…> (10/13/11 19:00:40)

Message:

Added (simple) regression tests for joiner and analyzer for heptan.

• this is preparatory for rewrite of MatrixContainer upon which both rely.

File:

• tests/Fragmentations/testsuite.at (modified) (1 diff)

tests/Fragmentations/testsuite.at

@@ -11 +11 @@
 
 # fragmentation of 1_2-dimethoxyethane
-m4_include(1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at)
-m4_include(1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at)
-m4_include(1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at)
-m4_include(1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at)
+m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at)
+m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at)
+m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at)
+m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at)
 
 # fragmentation of 1_2-dimethylbenzene
-m4_include(1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at)
-m4_include(1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at)
-m4_include(1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at)
-m4_include(1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at)
+m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at)
+m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at)
+m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at)
+m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at)
 
 # fragmentation of 2-methylcyclohexanone
-m4_include(2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at)
-m4_include(2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at)
-m4_include(2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at)
-m4_include(2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at)
+m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at)
+m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at)
+m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at)
+m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at)
 
 # fragmentation of benzene
-m4_include(benzene/testsuite-benzene-order1.at)
-m4_include(benzene/testsuite-benzene-order2.at)
-m4_include(benzene/testsuite-benzene-order3.at)
-m4_include(benzene/testsuite-benzene-order4.at)
-m4_include(benzene/testsuite-benzene-order5.at)
-m4_include(benzene/testsuite-benzene-order6.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at)
+m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at)
 
 # fragmentation of cholesterol
-m4_include(cholesterol/testsuite-cholesterol-order1.at)
-m4_include(cholesterol/testsuite-cholesterol-order2.at)
-m4_include(cholesterol/testsuite-cholesterol-order3.at)
-m4_include(cholesterol/testsuite-cholesterol-order4.at)
+m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at)
+m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at)
+m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at)
+m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at)
 
 # fragmentation of cycloheptane
-m4_include(cycloheptane/testsuite-cycloheptane-order1.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order2.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order3.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order4.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order5.at)
-m4_include(cycloheptane/testsuite-cycloheptane-order6.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at)
+m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at)
 
 # fragmentation of dimethyl_bromomalonate
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at)
-m4_include(dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at)
+m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at)
 
 # fragmentation of glucose
-m4_include(glucose/testsuite-glucose-order1.at)
-m4_include(glucose/testsuite-glucose-order2.at)
-m4_include(glucose/testsuite-glucose-order3.at)
-m4_include(glucose/testsuite-glucose-order4.at)
-m4_include(glucose/testsuite-glucose-order5.at)
-m4_include(glucose/testsuite-glucose-order6.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at)
+m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at)
 
 # fragmentation of heptan
-m4_include(heptan/testsuite-heptan-order1.at)
-m4_include(heptan/testsuite-heptan-order2.at)
-m4_include(heptan/testsuite-heptan-order3.at)
-m4_include(heptan/testsuite-heptan-order4.at)
+m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at)
+m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at)
+m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at)
+m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at)
 
 # fragmentation of isoleucine
-m4_include(isoleucine/testsuite-isoleucine-order1.at)
-m4_include(isoleucine/testsuite-isoleucine-order2.at)
-m4_include(isoleucine/testsuite-isoleucine-order3.at)
-m4_include(isoleucine/testsuite-isoleucine-order4.at)
-m4_include(isoleucine/testsuite-isoleucine-order5.at)
-m4_include(isoleucine/testsuite-isoleucine-order6.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at)
+m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at)
 
 # fragmentation of neohexane
-m4_include(neohexane/testsuite-neohexane-order1.at)
-m4_include(neohexane/testsuite-neohexane-order2.at)
-m4_include(neohexane/testsuite-neohexane-order3.at)
-m4_include(neohexane/testsuite-neohexane-order4.at)
-m4_include(neohexane/testsuite-neohexane-order5.at)
-m4_include(neohexane/testsuite-neohexane-order6.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at)
+m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at)
 
 # fragmentation of N_N-dimethylacetamide
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at)
-m4_include(N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at)
+m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at)
 
 # fragmentation of proline
-m4_include(proline/testsuite-proline-order1.at)
-m4_include(proline/testsuite-proline-order2.at)
-m4_include(proline/testsuite-proline-order3.at)
-m4_include(proline/testsuite-proline-order4.at)
-m4_include(proline/testsuite-proline-order5.at)
-m4_include(proline/testsuite-proline-order6.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order1.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order2.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order3.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order4.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order5.at)
+m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order6.at)
 
 # fragmentation of putrescine 
-m4_include(putrescine/testsuite-putrescine-order1.at)
-m4_include(putrescine/testsuite-putrescine-order2.at)
-m4_include(putrescine/testsuite-putrescine-order3.at)
-m4_include(putrescine/testsuite-putrescine-order4.at)
-m4_include(putrescine/testsuite-putrescine-order5.at)
-m4_include(putrescine/testsuite-putrescine-order6.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at)
+m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at)
 
 # fragmentation of tartaric_acid
-m4_include(tartaric_acid/testsuite-tartaric_acid-order1.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order2.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order3.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order4.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order5.at)
-m4_include(tartaric_acid/testsuite-tartaric_acid-order6.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at)
+m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at)
+
+# Joining of heptan
+m4_include(Joining/heptan/testsuite-joining-heptan.at)
+
+# Analyzing of heptan
+m4_include(Analyzing/heptan/testsuite-analyzing-heptan.at)