Changeset cabb46 for tests/regression


Ignore:
Timestamp:
Dec 5, 2010, 12:20:07 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:
001f8a, ca03c7
Parents:
4fbca9c
git-author:
Frederik Heber <heber@…> (12/04/10 21:23:07)
git-committer:
Frederik Heber <heber@…> (12/05/10 00:20:07)
Message:

Extended LoadXyz and SaveXyz to any format.

Testchanges:

  • copied all from Simple_configuration/2/pre to ./post.
  • changes to test.conf:

MaxPsiStep (if 0 given, then 3 is set).
MaxMinGapStopStep (if 0 given, then 1 is set).
InitMaxMinGapStopStep (if 0 given, then 1 is set).

  • changes to test.pdb:

segName is tes (from _tes_t.pdb) not non.
Obtaining molecule names from pdb file's segName is not implemented yet.

  • ParserCommonUnitTest::rewriteAnXyzTest(), we don't check for string equality but parse the output stream again and check whether first and second half of all atoms are equal with respect to position and element.
  • all regression test that diff an xyz file now use -I '.*Created by....*'
  • changed regression tests with respect to changed short forms.
Location:
tests/regression
Files:
2 added
6 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Simple_configuration/2/post/test.conf

    r4fbca9c rcabb46  
    2828OutSrcStep      5       # Output "restart" data every ..th step
    2929TargetTemp      0.000950045     # Target temperature
    30 MaxPsiStep      0       # number of Minimisation steps per state (0 - default)
     30MaxPsiStep      3       # number of Minimisation steps per state (0 - default)
    3131EpsWannier      1e-07   # tolerance value for spread minimisation of orbitals
    3232
    … …  
    3636RelEpsKineticE  1e-05   # relative change in kinetic energy
    3737MaxMinStopStep  1       # check every ..th steps
    38 MaxMinGapStopStep       0       # check every ..th steps
     38MaxMinGapStopStep       1       # check every ..th steps
    3939
    4040# Values specifying when to stop for INIT, otherwise same as above
    … …  
    4343InitRelEpsKineticE      0.0001  # relative change in kinetic energy
    4444InitMaxMinStopStep      1       # check every ..th steps
    45 InitMaxMinGapStopStep   0       # check every ..th steps
     45InitMaxMinGapStopStep   1       # check every ..th steps
    4646
    4747BoxLength                       # (Length of a unit cell)

  • tests/regression/Simple_configuration/2/post/test.pdb

    r4fbca9c rcabb46  
    11REMARK created by molecuilder on Fri Aug 27 12:18:33 2010
    2 ATOM      1  H01 non b   0        10.0    10.0    10.0   1.0   1.0         0 H 0
     2ATOM      1  H01 tes b   0        10.0    10.0    10.0   1.0   1.0         0 H 0
    33END

  • tests/regression/Simple_configuration/2/pre/test.xyz

    r4fbca9c rcabb46  
    111
    2  # test configuration, created by molecuilder test suite
    3 H       10.     10.     10.
     2        Created by molecuilder on Tue Oct  6 18:34:23 2009
     3H       10      10      10

  • tests/regression/testsuite-domain.at

    r4fbca9c rcabb46  
    3636AT_KEYWORDS([domain])
    3737AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/pre/test.conf .], 0)
    38 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -s "0.5, 1., 0.9"], 0, [stdout], [stderr])
     38AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --scale-box "0.5, 1., 0.9"], 0, [stdout], [stderr])
    3939AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/post/test.conf], 0, [stdout], [stderr])
    4040AT_CLEANUP

  • tests/regression/testsuite-molecules.at

    r4fbca9c rcabb46  
    5757AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test-*.xyz .], 0)
    5858AT_CHECK([../../molecuilder -i test-rotated-z90.xyz -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
    59 AT_CHECK([file="test-rotated-z90.xyz"; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
     59AT_CHECK([file="test-rotated-z90.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
    6060AT_CHECK([../../molecuilder -i test-rotated-z180.xyz -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
    61 AT_CHECK([file="test-rotated-z180.xyz"; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
     61AT_CHECK([file="test-rotated-z180.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
    6262AT_CHECK([../../molecuilder -i test-rotated-z360.xyz -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
    63 AT_CHECK([file="test-rotated-z360.xyz"; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
     63AT_CHECK([file="test-rotated-z360.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
    6464AT_CHECK([../../molecuilder -i test-rotated-xYz20.xyz -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
    65 AT_CHECK([file="test-rotated-xYz20.xyz"; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
     65AT_CHECK([file="test-rotated-xYz20.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
    6666AT_CLEANUP
    6767
    … …  
    7171AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0)
    7272AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-atoms --rotate-origin 90. --position "0,0,1"], 0, [stdout], [stderr])
    73 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
     73AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
    7474AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0)
    7575AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-atoms --rotate-origin 180. --position "0,0,1"], 0, [stdout], [stderr])
    76 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
     76AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
    7777AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0)
    7878AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-atoms --rotate-origin 360. --position "0,0,1"], 0, [stdout], [stderr])
    79 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
    80 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz], 0, [ignore], [ignore])
     79AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
     80AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz], 0, [ignore], [ignore])
    8181AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0)
    8282AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-atoms --rotate-origin 20. --position "1,2,1"], 0, [stdout], [stderr])
    83 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
     83AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
    8484AT_CLEANUP
    8585
    … …  
    8989AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0)
    9090AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-molecules --rotate-self 90. --position "0,0,1"], 0, [stdout], [stderr])
    91 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
     91AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
    9292AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0)
    9393AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-molecules --rotate-self 180. --position "0,0,1"], 0, [stdout], [stderr])
    94 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
     94AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
    9595AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0)
    9696AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-molecules --rotate-self 360. --position "0,0,1"], 0, [stdout], [stderr])
    97 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
    98 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz], 0, [ignore], [ignore])
     97AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
     98AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz], 0, [ignore], [ignore])
    9999AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0)
    100100AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-molecules --rotate-self 20. --position "1,2,1"], 0, [stdout], [stderr])
    101 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
     101AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
    102102AT_CLEANUP
    103103
    … …  
    107107AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0)
    108108AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/ --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
    109 AT_CHECK([diff test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore])
     109AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore])
    110110AT_CLEANUP
    111111
    … …  
    114114AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0)
    115115AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/ --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])
    116 AT_CHECK([diff test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz], 0, [ignore], [ignore])
     116AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz], 0, [ignore], [ignore])
    117117AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0)
    118118AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/ --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
    119 AT_CHECK([diff test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore])
     119AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore])
    120120AT_CLEANUP

  • tests/regression/testsuite-simple_configuration.at

    r4fbca9c rcabb46  
    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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