Changeset 1024cb for tests


Ignore:
Timestamp:
May 31, 2010, 5:32:27 PM (15 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:
e08c46
Parents:
42af9e (diff), a7b761b (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
git-author:
Frederik Heber <heber@…> (05/31/10 17:29:30)
git-committer:
Frederik Heber <heber@…> (05/31/10 17:32:27)
Message:

Merge commit 'jupiter/MoleculeStartEndSwitch' into CommandLineActionMapping

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
molecuilder/src/unittests/listofbondsunittest.cpp

Integration of MoleculeStartEndSwitch had the following consequences:

  • no more AtomCount -> getAtomCount()
  • no more start/end -> begin(), end() and iterator
  • no more decent ordering in atomic ids (hence, Simple_configuration/8 and Domain/5, Domain/6 now check by comparing sorted xyz, not confs)

There is still a huge problem with bonds. One test runs into an endless loop.

Signed-off-by: Frederik Heber <heber@…>

Location:
tests/regression
Files:
4 added
5 deleted
5 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Domain/5/post/test.conf

    r42af9e r1024cb  
    7171Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
    7272#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
    73 Ion_Type2_1     4.891042973     3.275186040     3.182297433     0 # molecule nr 0
    74 Ion_Type2_2     4.266392982     4.158586027     3.182297433     0 # molecule nr 1
    75 Ion_Type2_3     3.641792991     3.275186040     3.182297433     0 # molecule nr 2
    76 Ion_Type1_1     4.891042973     2.645886050     2.381297445     0 # molecule nr 3
    77 Ion_Type1_2     4.891042973     2.645886050     3.983297422     0 # molecule nr 4
    78 Ion_Type1_3     5.336019804     3.904536878     3.182297433     0 # molecule nr 5
    79 Ion_Type1_4     4.266392982     4.787886018     2.381297445     0 # molecule nr 6
    80 Ion_Type1_5     4.266392982     4.787886018     3.983297422     0 # molecule nr 7
    81 Ion_Type1_6     3.196816159     3.904536877     3.182297433     0 # molecule nr 8
    82 Ion_Type1_7     3.641792991     2.645886050     2.381297445     0 # molecule nr 9
    83 Ion_Type1_8     3.641792991     2.645886050     3.983297422     0 # molecule nr 10
     73Ion_Type1_1     4.891042973     2.645886050     2.381297445     0 # molecule nr 0
     74Ion_Type1_2     4.891042973     2.645886050     3.983297422     0 # molecule nr 1
     75Ion_Type1_3     5.336019804     3.904536878     3.182297433     0 # molecule nr 2
     76Ion_Type1_4     4.266392982     4.787886018     2.381297445     0 # molecule nr 3
     77Ion_Type1_5     4.266392982     4.787886018     3.983297422     0 # molecule nr 4
     78Ion_Type1_6     3.196816159     3.904536877     3.182297433     0 # molecule nr 5
     79Ion_Type1_7     3.641792991     2.645886050     2.381297445     0 # molecule nr 6
     80Ion_Type1_8     3.641792991     2.645886050     3.983297422     0 # molecule nr 7
     81Ion_Type2_1     4.891042973     3.275186040     3.182297433     0 # molecule nr 8
     82Ion_Type2_2     4.266392982     4.158586027     3.182297433     0 # molecule nr 9
     83Ion_Type2_3     3.641792991     3.275186040     3.182297433     0 # molecule nr 10

  • tests/regression/Domain/5/pre/test.conf

    r42af9e r1024cb  
    7171Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
    7272#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
    73 Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 0
    74 Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 1
    75 Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 2
    76 Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 3
    77 Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 4
    78 Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 5
    79 Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 6
    80 Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 7
    81 Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 8
    82 Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 9
    83 Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 10
     73Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 0
     74Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 1
     75Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 2
     76Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 3
     77Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 4
     78Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 5
     79Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 6
     80Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 7
     81Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 8
     82Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 9
     83Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 10

  • tests/regression/Domain/6/pre/test.conf

    r42af9e r1024cb  
    7171Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
    7272#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
    73 Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 0
    74 Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 1
    75 Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 2
    76 Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 3
    77 Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 4
    78 Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 5
    79 Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 6
    80 Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 7
    81 Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 8
    82 Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 9
    83 Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 10
     73Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 0
     74Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 1
     75Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 2
     76Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 3
     77Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 4
     78Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 5
     79Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 6
     80Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 7
     81Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 8
     82Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 9
     83Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 10

  • tests/regression/testsuite-domain.at

    r42af9e r1024cb  
    4545AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0)
    4646AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 1 1], 0, [stdout], [stderr])
    47 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test.conf], 0, [stdout], [stderr])
    48 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0)
    49 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 2 1 1], 0, [stdout], [stderr])
    50 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-x.conf], 0, [stdout], [stderr])
    51 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0)
    52 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 2 1], 0, [stdout], [stderr])
    53 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-y.conf], 0, [stdout], [stderr])
    54 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0)
    55 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -d 1 1 2], 0, [stdout], [stderr])
    56 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/test-z.conf], 0, [stdout], [stderr])
     47AT_CHECK([file=test.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
     48AT_CHECK([file=test.conf.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
     49AT_CHECK([file=test.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
     50AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-x.conf], 0)
     51AT_CHECK([../../molecuilder test-x.conf -e ${abs_top_srcdir}/src/ -d 2 1 1], 0, [stdout], [stderr])
     52AT_CHECK([file=test-x.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
     53AT_CHECK([file=test-x.conf.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
     54AT_CHECK([file=test-x.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
     55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-y.conf], 0)
     56AT_CHECK([../../molecuilder test-y.conf -e ${abs_top_srcdir}/src/ -d 1 2 1], 0, [stdout], [stderr])
     57AT_CHECK([file=test-y.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
     58AT_CHECK([file=test-y.conf.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
     59AT_CHECK([file=test-y.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
     60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-z.conf], 0)
     61AT_CHECK([../../molecuilder test-z.conf -e ${abs_top_srcdir}/src/ -d 1 1 2], 0, [stdout], [stderr])
     62AT_CHECK([file=test-z.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
     63AT_CHECK([file=test-z.conf.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file  | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
     64AT_CHECK([file=test-z.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
     65#AT_CHECK([/bin/false], 12, [ignore], [ignore])
    5766AT_CLEANUP

  • tests/regression/testsuite-simple_configuration.at

    r42af9e r1024cb  
    8787AT_KEYWORDS([configuration])
    8888AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .], 0)
    89 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 2 7.], 0, [stdout], [stderr])
    90 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
     89AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 7.283585982 3.275186040 3.535886037 7.], 0, [stdout], [stderr])
     90AT_CHECK([sort -n test.conf.xyz | grep -v "Created by" >test.conf.xyz-sorted], 0, [ignore], [ignore])
     91AT_CHECK([sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.conf.xyz  | grep -v "Created by" >${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.conf.xyz-sorted], 0, [ignore], [ignore])
     92AT_CHECK([file=test.conf.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
    9193AT_CLEANUP
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