Ignore:
Timestamp:
Dec 5, 2010, 12:21:03 AM (14 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:
fd19ff
Parents:
f03705 (diff), cabb46 (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.
Message:

Merge branch 'ExtendLoadSaveXyztoAnyFormatParser' into stable

File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/testsuite-simple_configuration.at

    rf03705 r001f8a  
    1010AT_CLEANUP
    1111
    12 # 2. parsing an xyz
    13 AT_SETUP([Simple configuration - parsing xyz file])
    14 AT_KEYWORDS([configuration])
    15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz parsertest.xyz], 0)
    16 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp pdb xyz -p parsertest.xyz], 0, [ignore], [ignore])
    17 AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1       10.000000000    10.000000000    10.000000000    0 # molecule nr 0
    18 ], [ignore])
     12# 2. parsing and storing an xyz
     13AT_SETUP([Simple configuration - loading conf file])
     14AT_KEYWORDS([configuration])
     15AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf], 0, [ignore], [ignore])
    1916AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     17AT_CLEANUP
     18AT_SETUP([Simple configuration - not implemented: loading mpqc file])
     19AT_KEYWORDS([configuration])
     20#AT_CHECK([../../molecuilder -i test.in -e ${abs_top_srcdir}/src/ -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore])
     21# not working with NDEBUG it's 139, without its 132
     22AT_CLEANUP
     23AT_SETUP([Simple configuration - storing mpqc from loaded xyz file])
     24AT_KEYWORDS([configuration])
     25AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore])
    2026AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     27AT_CLEANUP
     28AT_SETUP([Simple configuration - loading mpqc file])
     29AT_KEYWORDS([configuration])
     30#AT_CHECK([../../molecuilder -i test.in -e ${abs_top_srcdir}/src/ -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore])
     31# not working with NDEBUG it's 139, without its 132
     32AT_CLEANUP
     33AT_SETUP([Simple configuration - loading pdb file])
     34AT_KEYWORDS([configuration])
     35AT_CHECK([../../molecuilder -i test.pdb -e ${abs_top_srcdir}/src/ -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb], 0, [ignore], [ignore])
     36AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     37AT_CLEANUP
     38AT_SETUP([Simple configuration - loading xyz file])
     39AT_KEYWORDS([configuration])
     40AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore])
    2141AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
    22 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     42AT_CLEANUP
     43AT_SETUP([Simple configuration - saving conf file])
     44AT_KEYWORDS([configuration])
     45AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf -s store.conf], 0, [ignore], [ignore])
     46AT_CHECK([diff store.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.conf], 0, [ignore], [ignore])
     47AT_CLEANUP
     48AT_SETUP([Simple configuration - saving mpqc (from parsed xyz) file])
     49AT_KEYWORDS([configuration])
     50AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz -s store.in], 0, [ignore], [ignore])
     51AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.in], 0, [ignore], [ignore])
     52AT_CLEANUP
     53AT_SETUP([Simple configuration - saving pdb file])
     54AT_KEYWORDS([configuration])
     55AT_CHECK([../../molecuilder -i test.pdb -e ${abs_top_srcdir}/src/ -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb -s store.pdb], 0, [ignore], [ignore])
     56AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.pdb], 0, [ignore], [ignore])
     57AT_CLEANUP
     58AT_SETUP([Simple configuration - saving xyz file])
     59AT_KEYWORDS([configuration])
     60AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz -s store.xyz], 0, [ignore], [ignore])
     61AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.xyz], 0, [ignore], [ignore])
    2362AT_CLEANUP
    2463
    … …  
    4786AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
    4887AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore])
    49 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
     88AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
    5089AT_CLEANUP
    5190AT_SETUP([Simple configuration - Changing element with Undo/Redo])
    … …  
    5392AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
    5493AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore])
    55 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/$file], 0, [ignore], [ignore])
     94AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/$file], 0, [ignore], [ignore])
    5695AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
    5796AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore])
    58 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
     97AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
    5998AT_CLEANUP
    6099
    … …  
    172211AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
    173212AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0"], 0, [stdout], [stderr])
    174 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])
     213AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])
    175214AT_CLEANUP
    176215AT_SETUP([Simple configuration - Translation with Undo/Redo])
    … …  
    178217AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
    179218AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr])
    180 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz], 0, [ignore], [ignore])
     219AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz], 0, [ignore], [ignore])
    181220AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0)
    182221AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo --redo], 0, [stdout], [stderr])
    183 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])
    184 AT_CLEANUP
     222AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])
     223AT_CLEANUP
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