Changeset a8a010 for tests


Ignore:
Timestamp:
Jul 25, 2010, 10:01:08 PM (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:
b76394
Parents:
e65de8
git-author:
Frederik Heber <heber@…> (07/25/10 21:55:48)
git-committer:
Frederik Heber <heber@…> (07/25/10 22:01:08)
Message:

TESTFIX: tests/Tesselations needed --select-molecule-by-id and removal of sphere-radius.

  • TESTFIX: tests/Tesselations/heptan/1.5 ... again a degenerated polygon has its centerline (two triangles) flipped.
Location:
tests/Tesselations
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • tests/Tesselations/defs.in

    re65de8 ra8a010  
    5454        #echo "Current dir is `pwd`, calling $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N $RADIUS $FILENAME."
    5555        if [ -e $mol.dbond ]; then
    56                 $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -A $mol.dbond -N 0 --sphere-radius $RADIUS --nonconvex-file $FILENAME 2>stderr >stdout || exitcode=$?
     56                $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -A $mol.dbond --select-molecule-by-id 0 -N $RADIUS --nonconvex-file $FILENAME 2>stderr >stdout || exitcode=$?
    5757        else
    58                 $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N 0 --sphere-radius $RADIUS --nonconvex-file $FILENAME 2>stderr >stdout || exitcode=$?
     58                $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz --select-molecule-by-id 0 -N $RADIUS --nonconvex-file $FILENAME 2>stderr >stdout || exitcode=$?
    5959        fi
    6060        #echo "Molecuilder done with exitcode $exitcode."

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

    re65de8 ra8a010  
    881.2492 0.921941 -0.849545 18.7222
    991.2492 0.921941 0.930455 18.7222
    10 -2.4985 -1.22006 -0.849545 27.4727
     10-2.4985 -1.22006 -0.849545 19.9769
    1111-2.4985 -1.22006 0.930455 19.9769
    12122.4985 -1.22006 0.930455 27.4727
    13 2.4985 -1.22006 -0.849545 19.9769
     132.4985 -1.22006 -0.849545 27.4727
    1414-4.6377 -0.336759 0.0404545 21.541
    1515-3.7477 0.921941 0.930455 18.8853
    … …  
    2121-1.2492 0.292641 0.0404545 23.0167
    22221.2492 0.292641 0.0404545 23.0172
    23 -2.4985 -0.590759 0.0404545 18.9798
    24 2.4985 -0.590759 0.0404545 18.9798
     23-2.4985 -0.590759 0.0404545 21.8516
     242.4985 -0.590759 0.0404545 16.0669
    2525-3.7477 0.292641 0.0404545 39.5267
    26263.7477 0.292641 0.0404545 20.5497
    … …  
    80801 2 17
    81811 2 17
    82 2 17 21
    83 2 10 21
     8210 17 21
     832 10 17
    84841 17 20
    85851 8 20
    … …  
    88888 11 20
    89897 11 20
    90 7 17 20
    91 2 7 17
     902 17 20
     912 7 20
Note: See TracChangeset for help on using the changeset viewer.