Changeset 3d078d for tests


Ignore:
Timestamp:
Jul 21, 2010, 7:49:33 AM (16 years ago)
Author:
Tillmann Crueger <crueger@…>
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, Candidate_v1.7.0, Candidate_v1.7.1, 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:
6d858c
Parents:
c538d1 (diff), be97a8 (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 'stable' into Shapes

Location:
tests
Files:
6 added
1 deleted
5 edited
18 moved

Legend:

Unmodified
Added
Removed

  • tests/Tesselations/defs.in

    rc538d1 r3d078d  
    5959        fi
    6060        #echo "Molecuilder done with exitcode $exitcode."
     61        cd ../..
    6162        #cat stderr
    6263        #cat stdout
    63         grep -E "^[0-9]* [0-9]* [0-9]*$" ../../@srcdir@/$mol/$2/${FILENAME}-$mol.dat | sort -n >reference-triangles.dat
    64         grep -E "^[0-9]* [0-9]* [0-9]*$" ${FILENAME}.dat | sort -n >new-triangles.dat
    65         diff reference-triangles.dat new-triangles.dat 2>diffstderr >diffstdout || exitcode=$?
     64        grep -E "^[0-9]* [0-9]* [0-9]*$" @srcdir@/$mol/$2/${FILENAME}-$mol.dat | sort -n >$testdir/$RADIUS/reference-triangles.dat
     65        grep -E "^[0-9]* [0-9]* [0-9]*$" $testdir/$RADIUS/${FILENAME}.dat | sort -n >$testdir/$RADIUS/new-triangles.dat
     66        diff $testdir/$RADIUS/reference-triangles.dat $testdir/$RADIUS/new-triangles.dat 2>$testdir/$RADIUS/diffstderr >$testdir/$RADIUS/diffstdout || exitcode=$?
    6667        #echo "Diff done with exitcode $exitcode."
    6768        #cat diffstderr
    6869        #cat diffstdout
    69         cd ../..
    7070        test $exitcode = $expected_exitcode || exit 1
    7171}

  • tests/Tesselations/heptan/1.5/NonConvexEnvelope-heptan.dat

    rc538d1 r3d078d  
    11TITLE = "3D CONVEX SHELL"
    22VARIABLES = "X" "Y" "Z" "U"
    3 ZONE T="heptan", N=23, E=64, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
     3ZONE T="none", N=23, E=64, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
    44-7.27e-07 -1.22006 0.930455 18.7229
    55-7.27e-07 -1.22006 -0.849545 18.7229
    … …  
    77-1.2492 0.921941 -0.849545 18.7227
    881.2492 0.921941 -0.849545 18.7222
    9 1.2492 0.921941 0.930455 27.0641
    10 -2.4985 -1.22006 -0.849545 19.9769
    11 -2.4985 -1.22006 0.930455 27.4727
    12 2.4985 -1.22006 0.930455 19.9769
    13 2.4985 -1.22006 -0.849545 27.4727
     91.2492 0.921941 0.930455 18.7222
     10-2.4985 -1.22006 -0.849545 27.4727
     11-2.4985 -1.22006 0.930455 19.9769
     122.4985 -1.22006 0.930455 27.4727
     132.4985 -1.22006 -0.849545 19.9769
    1414-4.6377 -0.336759 0.0404545 21.541
    1515-3.7477 0.921941 0.930455 18.8853
    … …  
    17174.6377 -0.336759 0.0404545 10.6618
    18183.7477 0.921941 -0.849545 18.5406
    19 3.7477 0.921941 0.930455 12.1988
     193.7477 0.921941 0.930455 18.5406
    2020-7.27e-07 -0.590759 0.0404545 23.0174
    2121-1.2492 0.292641 0.0404545 23.0167
    22 1.2492 0.292641 0.0404545 20.1632
     221.2492 0.292641 0.0404545 23.0172
    2323-2.4985 -0.590759 0.0404545 18.9798
    24242.4985 -0.590759 0.0404545 18.9798
    2525-3.7477 0.292641 0.0404545 39.5267
    26 3.7477 0.292641 0.0404545 23.2512
     263.7477 0.292641 0.0404545 20.5497
    2727
    282814 15 23
    … …  
    343415 19 23
    35355 15 19
     3616 19 23
     376 16 19
    36385 6 19
    37395 6 19
    … …  
    42443 4 18
    43453 4 18
     463 18 22
     473 12 22
    44484 18 22
    45494 13 22
    46 3 18 22
    47 3 12 22
    485012 13 22
    495112 13 22
    50 6 19 23
    51 6 16 23
     5211 12 22
     5311 12 22
     548 11 22
     558 12 22
    525611 13 22
    535711 13 22
    54587 11 22
    55597 13 22
    56 11 12 22
    57 11 12 22
    58 8 11 22
    59 8 12 22
    606014 16 23
    616114 16 23
    … …  
    76769 10 21
    77779 14 21
    78 10 17 21
    79 2 10 17
     789 17 21
     791 9 17
    80801 2 17
    81811 2 17
    82 1 17 21
    83 1 9 21
    84 2 17 20
    85 2 7 20
     822 17 21
     832 10 21
     841 17 20
     851 8 20
    86867 8 20
    87877 8 20
     888 11 20
    88897 11 20
    89 8 11 20
    90 8 17 20
    91 1 8 17
     907 17 20
     912 7 17

  • tests/regression/Molecules/6/post/test2.conf

    rc538d1 r3d078d  
    3535RelEpsTotalE    1e-07   # relative change in total energy
    3636RelEpsKineticE  1e-05   # relative change in kinetic energy
    37 MaxMinStopStep  2       # check every ..th steps
     37MaxMinStopStep  10      # check every ..th steps
    3838MaxMinGapStopStep       1       # check every ..th steps
    3939
    … …  
    4242InitRelEpsTotalE        1e-05   # relative change in total energy
    4343InitRelEpsKineticE      0.0001  # relative change in kinetic energy
    44 InitMaxMinStopStep      2       # check every ..th steps
     44InitMaxMinStopStep      10      # check every ..th steps
    4545InitMaxMinGapStopStep   1       # check every ..th steps
    4646
    … …  
    5555RiemannTensor   0       # (Use metric)
    5656PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
    57 MaxPsiDouble    2       # here: specifying both maximum number of SpinUp- and -Down-states
    58 PsiMaxNoUp      2       # here: specifying maximum number of SpinUp-states
    59 PsiMaxNoDown    2       # here: specifying maximum number of SpinDown-states
     57MaxPsiDouble    10      # here: specifying both maximum number of SpinUp- and -Down-states
     58PsiMaxNoUp      10      # here: specifying maximum number of SpinUp-states
     59PsiMaxNoDown    10      # here: specifying maximum number of SpinDown-states
    6060AddPsis         0       # Additional unoccupied Psis for bandgap determination
    6161
    … …  
    6464IsAngstroem     1       # 0 - Bohr, 1 - Angstroem
    6565RelativeCoord   0       # whether ion coordinates are relative (1) or absolute (0)
    66 MaxTypes        1       # maximum number of different ion types
     66MaxTypes        2       # maximum number of different ion types
    6767
    6868# Ion type data (PP = PseudoPotential, Z = atomic number)
    6969#Ion_TypeNr.    Amount  Z       RGauss  L_Max(PP)L_Loc(PP)IonMass       # chemical name, symbol
    70 Ion_Type1       1       6       1.0     3       3       12.01100000000  Carbon  C
     70Ion_Type1       8       1       1.0     3       3       1.00800000000   Hydrogen        H
     71Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
    7172#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
    72 Ion_Type1_1     10.000000000    10.000000000    10.000000000    0 # molecule nr 0
     73Ion_Type1_1     8.782085945     1.645886050     1.645886050     0 # molecule nr 0
     74Ion_Type1_2     8.782085945     1.645886050     3.425886024     0 # molecule nr 1
     75Ion_Type1_3     9.672039608     2.904536878     2.535886037     0 # molecule nr 2
     76Ion_Type1_4     7.532785963     3.787886018     1.645886050     0 # molecule nr 3
     77Ion_Type1_5     7.532785963     3.787886018     3.425886024     0 # molecule nr 4
     78Ion_Type1_6     5.393632318     2.904536877     2.535886037     0 # molecule nr 5
     79Ion_Type1_7     6.283585982     1.645886050     1.645886050     0 # molecule nr 6
     80Ion_Type1_8     6.283585982     1.645886050     3.425886024     0 # molecule nr 7
     81Ion_Type2_1     8.782085945     2.275186040     2.535886037     0 # molecule nr 8
     82Ion_Type2_2     7.532785963     3.158586027     2.535886037     0 # molecule nr 9
     83Ion_Type2_3     6.283585982     2.275186040     2.535886037     0 # molecule nr 10

  • tests/regression/Simple_configuration/3/post/test2.conf

    rc538d1 r3d078d  
    3535RelEpsTotalE    1e-07   # relative change in total energy
    3636RelEpsKineticE  1e-05   # relative change in kinetic energy
    37 MaxMinStopStep  0       # check every ..th steps
     37MaxMinStopStep  1       # check every ..th steps
    3838MaxMinGapStopStep       0       # check every ..th steps
    3939
    … …  
    4242InitRelEpsTotalE        1e-05   # relative change in total energy
    4343InitRelEpsKineticE      0.0001  # relative change in kinetic energy
    44 InitMaxMinStopStep      0       # check every ..th steps
     44InitMaxMinStopStep      1       # check every ..th steps
    4545InitMaxMinGapStopStep   0       # check every ..th steps
    4646
    … …  
    5454Level0Factor    2       # factor by which node number increases from S to 0 level
    5555RiemannTensor   0       # (Use metric)
    56 PsiType         0       # 0 - doubly occupied, 1 - SpinUp,SpinDown
     56PsiType         1       # 0 - doubly occupied, 1 - SpinUp,SpinDown
    5757MaxPsiDouble    0       # here: specifying both maximum number of SpinUp- and -Down-states
    5858PsiMaxNoUp      0       # here: specifying maximum number of SpinUp-states
    59 PsiMaxNoDown    0       # here: specifying maximum number of SpinDown-states
     59PsiMaxNoDown    1       # here: specifying maximum number of SpinDown-states
    6060AddPsis         0       # Additional unoccupied Psis for bandgap determination
    6161
    … …  
    7070Ion_Type1       1       1       1.0     3       3       1.00800000000   Hydrogen        H
    7171#Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
    72 Ion_Type1_1     10.000000000    10.000000000    10.000000000    0 # molecule nr 0
     72Ion_Type1_1     0.000000000     0.000000000     -1.000000000    0 # molecule nr 0

  • tests/regression/testsuite-analysis.at

    rc538d1 r3d078d  
    3939AT_KEYWORDS([analysis])
    4040AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/pre/test.conf .], 0)
    41 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 208], 0, [stdout], [stderr])
     41AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 207], 0, [stdout], [stderr])
    4242AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore])
    4343#AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore])

  • tests/regression/testsuite-domain.at

    rc538d1 r3d078d  
    4545AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0)
    4646AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 1, 1"], 0, [stdout], [stderr])
    47 AT_CHECK([file=test.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
    48 AT_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])
    49 AT_CHECK([file=test.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
     47AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
     48AT_CHECK([file=test.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.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
    5050AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-x.conf], 0)
    5151AT_CHECK([../../molecuilder -i test-x.conf -e ${abs_top_srcdir}/src/ -o xyz -d "2, 1, 1"], 0, [stdout], [stderr])
    52 AT_CHECK([file=test-x.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
    53 AT_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])
    54 AT_CHECK([file=test-x.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
     52AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
     53AT_CHECK([file=test-x.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.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
    5555AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-y.conf], 0)
    5656AT_CHECK([../../molecuilder -i test-y.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 2, 1"], 0, [stdout], [stderr])
    57 AT_CHECK([file=test-y.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
    58 AT_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])
    59 AT_CHECK([file=test-y.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
     57AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
     58AT_CHECK([file=test-y.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.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
    6060AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-z.conf], 0)
    6161AT_CHECK([../../molecuilder -i test-z.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 1, 2"], 0, [stdout], [stderr])
    62 AT_CHECK([file=test-z.conf.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
    63 AT_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])
    64 AT_CHECK([file=test-z.conf.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
     62AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
     63AT_CHECK([file=test-z.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.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
    6565#AT_CHECK([/bin/false], 12, [ignore], [ignore])
    6666AT_CLEANUP

  • tests/regression/testsuite-simple_configuration.at

    rc538d1 r3d078d  
    1818], [ignore])
    1919AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
    20 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
    21 AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     20AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
     21AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
    2222AT_CLEANUP
    2323
    … …  
    2727AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp xyz -a 1 --position "10., 10., 10."], 0, [ignore], [ignore])
    2828AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
    29 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
    30 AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
     29AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
     30AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
    3131AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp xyz -a 1 --position "0., 0., -1."], 0, [ignore], [ignore])
    3232AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
    33 AT_CHECK([file=test2.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
    34 AT_CHECK([file=test2.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
     33AT_CHECK([file=test2.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
     34AT_CHECK([file=test2.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
    3535AT_CLEANUP
    3636
    … …  
    3838AT_SETUP([Simple configuration - Changing element])
    3939AT_KEYWORDS([configuration])
    40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf], 0)
    41 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -E 0 --element 6], 0, [ignore], [ignore])
    42 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
     40AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0)
     41AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -E 6 --atom-by-id 0], 0, [ignore], [ignore])
     42AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
    4343AT_CLEANUP
    4444
    … …  
    4949AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp xyz -r 0], 0, [ignore], [ignore])
    5050AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
    51 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
    52 AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
     51AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
     52AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
    5353AT_CLEANUP
    5454
    … …  
    8080AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .], 0)
    8181AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o xyz -R 7. --position "7.283585982, 3.275186040, 3.535886037"], 0, [stdout], [stderr])
    82 AT_CHECK([sort -n test.conf.xyz | grep -v "Created by" >test.conf.xyz-sorted], 0, [ignore], [ignore])
    83 AT_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])
    84 AT_CHECK([file=test.conf.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
     82AT_CHECK([sort -n test.xyz | grep -v "Created by" >test.xyz-sorted], 0, [ignore], [ignore])
     83AT_CHECK([sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.xyz  | grep -v "Created by" >${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.xyz-sorted], 0, [ignore], [ignore])
     84AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
    8585AT_CLEANUP
Note: See TracChangeset for help on using the changeset viewer.