Changeset 2fe4a5 for tests


Ignore:
Timestamp:
May 18, 2016, 10:03:03 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, 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_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, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, 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:
30e5dc
Parents:
740f9f
git-author:
Frederik Heber <heber@…> (03/10/16 09:09:31)
git-committer:
Frederik Heber <heber@…> (05/18/16 22:03:03)
Message:

TESTFIX: Changed all parse-tremolo-potential calls to parse-particle-parameters.

  • also in boxmaker.py.in.
Location:
tests/regression
Files:
8 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at

    r740f9f r2fe4a5  
    6060AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
    6161AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    62 AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials -i $file  -o tremolo -d 2 2 2], 0, [stdout], [stderr])
     62AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file  -o tremolo -d 2 2 2], 0, [stdout], [stderr])
    6363AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
    6464AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
    … …  
    109109AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
    110110AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    111 AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials  -i $file  -o tremolo -d 2 2 2 --undo], 0, [stdout], [stderr])
     111AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials  -i $file  -o tremolo -d 2 2 2 --undo], 0, [stdout], [stderr])
    112112AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
    113113AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/$file], 0, [ignore], [ignore])
    … …  
    158158AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
    159159AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
    160 AT_CHECK([../../molecuilder --parse-tremolo-potentials ec.potentials -i $file  -o tremolo -d 2 2 2 --undo --redo], 0, [stdout], [stderr])
     160AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file  -o tremolo -d 2 2 2 --undo --redo], 0, [stdout], [stderr])
    161161AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
    162162AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])

  • tests/regression/Filling/FillSurface/testsuite-fill-surface-micelle.at

    r740f9f r2fe4a5  
    2626AT_CHECK([chmod u+w $file], 0)
    2727AT_CHECK([../../molecuilder \
    28         --parse-tremolo-potentials tensid.potentials \
     28        --parse-particle-parameters tensid.potentials \
    2929        -i $file \
    3030        --select-all-molecules \
    … …  
    5555AT_CHECK([chmod u+w $file], 0)
    5656AT_CHECK([../../molecuilder \
    57         --parse-tremolo-potentials tensid.potentials \
     57        --parse-particle-parameters tensid.potentials \
    5858        -i $file \
    5959        --select-all-molecules \
    … …  
    8484AT_CHECK([chmod u+w $file], 0)
    8585AT_CHECK([../../molecuilder \
    86         --parse-tremolo-potentials tensid.potentials \
     86        --parse-particle-parameters tensid.potentials \
    8787        -i $file \
    8888        --select-all-molecules \

  • tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid-with-surface.at

    r740f9f r2fe4a5  
    2525AT_CHECK([chmod u+w $file], 0)
    2626# check that specifying radius but selecting no atoms is wrong
    27 AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5], 5, [stdout], [stderr])
     27AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5], 5, [stdout], [stderr])
    2828
    2929AT_CLEANUP
    … …  
    3535AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
    3636AT_CHECK([chmod u+w $file], 0)
    37 AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5], 0, [stdout], [stderr])
     37AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5], 0, [stdout], [stderr])
    3838AT_CHECK([grep "118 out of 125 returned true from predicate" stdout], 0, [ignore], [ignore])
    3939AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
    … …  
    4848AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
    4949AT_CHECK([chmod u+w $file], 0)
    50 AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo], 0, [stdout], [stderr])
    5151AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/double_sles-undo.data], 0, [ignore], [ignore])
    5252
    … …  
    6060AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/double_sles.data $file], 0)
    6161AT_CHECK([chmod u+w $file], 0)
    62 AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --redo], 0, [stdout], [stderr])
     62AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file --select-all-atoms -B "14.199,0,14.199,0,0,14.199" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 5 --mesh-offset "0.5,0.5,0.5" --tesselation-radius 10 --min-distance .5 --undo --redo], 0, [stdout], [stderr])
    6363AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
    6464

  • tests/regression/Filling/RegularGrid/testsuite-fill-regular-grid.at

    r740f9f r2fe4a5  
    2424AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
    2525AT_CHECK([chmod u+w $file], 0)
    26 AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1], 0, [stdout], [stderr])
     26AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1], 0, [stdout], [stderr])
    2727AT_CHECK([grep "222 out of 275 returned true from predicate" stdout], 0, [ignore], [ignore])
    2828AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
    … …  
    3737AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
    3838AT_CHECK([chmod u+w $file], 0)
    39 AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo], 0, [stdout], [stderr])
     39AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo], 0, [stdout], [stderr])
    4040AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/single_sles-undo.data], 0, [ignore], [ignore])
    4141
    … …  
    4949AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/single_sles.data $file], 0)
    5050AT_CHECK([chmod u+w $file], 0)
    51 AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --redo], 0, [stdout], [stderr])
     51AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/sles.potentials -i $file -B "14.199,0,16.6216,0,0,33.9159" --load ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/pre/water.data --select-molecule-by-order -1 --fill-regular-grid --mesh-size 5 5 11 --mesh-offset "0.5,0.5,0.5" --min-distance 3.1 --undo --redo], 0, [stdout], [stderr])
    5252AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/RegularGrid/post/$file], 0, [ignore], [ignore])
    5353

  • tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at

    r740f9f r2fe4a5  
    3131AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
    3232AT_CHECK([chmod u+w $file], 0)
    33 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10"], 0, [stdout], [stderr])
     33AT_CHECK([../../molecuilder --parse-particle-parameters tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10"], 0, [stdout], [stderr])
    3434AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
    3535
    … …  
    5050AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
    5151AT_CHECK([chmod u+w $file], 0)
    52 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo], 0, [stdout], [stderr])
     52AT_CHECK([../../molecuilder --parse-particle-parameters tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo], 0, [stdout], [stderr])
    5353AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data], 0, [ignore], [ignore])
    5454
    … …  
    6969AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
    7070AT_CHECK([chmod u+w $file], 0)
    71 AT_CHECK([../../molecuilder --parse-tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
     71AT_CHECK([../../molecuilder --parse-particle-parameters tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
    7272AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
    7373

  • tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at

    r740f9f r2fe4a5  
    2020
    2121AT_SETUP([Parser - load tremolo file with potentials])
    22 AT_KEYWORDS([parser tremolo load parse-tremolo-potentials])
     22AT_KEYWORDS([parser tremolo load parse-particle-parameters])
    2323
    2424file=argon.data
    … …  
    2626AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])
    2727AT_CHECK([chmod u+w $file], 0)
    28 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i $file], 0, [stdout], [ignore])
     28AT_CHECK([../../molecuilder -v 2 --parse-particle-parameters argon.potentials -i $file], 0, [stdout], [ignore])
    2929AT_CHECK([grep "Chemical formula is Ar2" stdout], 0, [ignore], [ignore])
    3030AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/post/argon.data], 0, [ignore], [ignore])

  • tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at

    r740f9f r2fe4a5  
    1919
    2020AT_SETUP([Parser - saving tremolo file from loaded xyz file with potentials])
    21 AT_KEYWORDS([parser tremolo save parse-tremolo-potentials])
     21AT_KEYWORDS([parser tremolo save parse-particle-parameters])
    2222
    2323AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials .], 0, [ignore], [ignore])
    24 AT_CHECK([../../molecuilder -v 2 --parse-tremolo-potentials argon.potentials -i test.data -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore])
     24AT_CHECK([../../molecuilder -v 2 --parse-particle-parameters argon.potentials -i test.data -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/pre/test.xyz], 0, [ignore], [ignore])
    2525AT_CHECK([file=test.data; diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo-Potentials/post/test.data], 0, [ignore], [ignore])
    2626

  • tests/regression/Parser/Tremolo/testsuite-parser-tremolo-improper.at

    r740f9f r2fe4a5  
    3636
    3737AT_SETUP([Parser - loading tremolo file with improper])
    38 AT_KEYWORDS([parser input load tremolo improper parse-tremolo-potentials])
     38AT_KEYWORDS([parser input load tremolo improper parse-particle-parameters])
    3939
    4040prefile=bio.data
    4141file=bio2.data
    4242AT_CHECK([/bin/cp ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/$prefile $prefile], 0, [ignore], [ignore])
    43 AT_CHECK([../../molecuilder --parse-tremolo-potentials ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/bio.potentials -i $file -o tremolo -l $prefile], 0, [ignore], [ignore])
     43AT_CHECK([../../molecuilder --parse-particle-parameters ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/bio.potentials -i $file -o tremolo -l $prefile], 0, [ignore], [ignore])
    4444AT_CHECK([diff -w -I '#.*' $file ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/$prefile], 0, [ignore], [ignore])
    4545
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