Changeset 305e7e for tests/regression/Filling/FillVoidWithMolecule/pre

Timestamp:

Apr 18, 2011, 12:45:06 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:

4fdc65

Parents:

4217e7

git-author:

Frederik Heber <heber@…> (04/18/11 12:43:30)

git-committer:

Frederik Heber <heber@…> (04/18/11 12:45:06)

Message:

FIX: Type is actually spelled type with TREMOLO.

• corrected in TremoloParser.
• TESTFIX: the following tests has to be changed accordingly:
  • Parser/Tremolo
  • Parser/Tremolo-Potentials
  • Atoms/Add
  • Filling/FillVoidWithMolecule
  • Molecule/Copy

Location:

tests/regression/Filling/FillVoidWithMolecule/pre

Files:

• tensid.data (modified) (1 diff)
• water.data (modified) (1 diff)

tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data

@@ -1 @@
-# ATOMDATA      Id      name    resName chainID x=3     Type    neighbors=4     charge
+# ATOMDATA      Id      name    resName chainID x=3     type    neighbors=4     charge
 1       NA      SLES    1       17.397  20.231  11.737  Na      0       0       0       0       1.000000e+00    
 2       S       SLES    1       16.282  18.88   14.208  S       3       4       5       6       1.330000e+00    

tests/regression/Filling/FillVoidWithMolecule/pre/water.data

@@ -1 @@
-# ATOMDATA      Id      name    resName chainID x=3     Type    neighbors=4     charge
+# ATOMDATA      Id      name    resName chainID x=3     type    neighbors=4     charge
 1       -       -       0       0.      0.      0.      O       2       3       0       0       0
 2       -       -       0       0.758602        0.      0.504284        H       1       0       0       0       0