- Timestamp:
- Jun 1, 2010, 7:28:15 AM (15 years ago)
- 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:
- acf800
- Parents:
- 1b9321
- Location:
- tests/regression/Molecules
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/6/post/test.conf
r1b9321 rbd6bfa 71 71 Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C 72 72 #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon) 73 Ion_Type 2_1 10.782085945 4.275186040 4.5358860370 # molecule nr 074 Ion_Type 2_2 9.532785963 5.158586027 4.5358860370 # molecule nr 175 Ion_Type 2_3 8.283585982 4.2751860404.535886037 0 # molecule nr 276 Ion_Type1_ 1 10.782085945 3.6458860503.645886050 0 # molecule nr 377 Ion_Type1_ 2 10.782085945 3.6458860505.425886024 0 # molecule nr 478 Ion_Type1_ 3 11.672039608 4.9045368784.535886037 0 # molecule nr 579 Ion_Type1_ 4 9.532785963 5.7878860183.645886050 0 # molecule nr 680 Ion_Type1_ 5 9.532785963 5.7878860185.425886024 0 # molecule nr 781 Ion_Type 1_6 7.393632318 4.9045368774.535886037 0 # molecule nr 882 Ion_Type 1_7 8.283585982 3.645886050 3.6458860500 # molecule nr 983 Ion_Type 1_8 8.283585982 3.645886050 5.4258860240 # molecule nr 1073 Ion_Type1_1 10.782085945 3.645886050 3.645886050 0 # molecule nr 0 74 Ion_Type1_2 10.782085945 3.645886050 5.425886024 0 # molecule nr 1 75 Ion_Type1_3 11.672039608 4.904536878 4.535886037 0 # molecule nr 2 76 Ion_Type1_4 9.532785963 5.787886018 3.645886050 0 # molecule nr 3 77 Ion_Type1_5 9.532785963 5.787886018 5.425886024 0 # molecule nr 4 78 Ion_Type1_6 7.393632318 4.904536877 4.535886037 0 # molecule nr 5 79 Ion_Type1_7 8.283585982 3.645886050 3.645886050 0 # molecule nr 6 80 Ion_Type1_8 8.283585982 3.645886050 5.425886024 0 # molecule nr 7 81 Ion_Type2_1 10.782085945 4.275186040 4.535886037 0 # molecule nr 8 82 Ion_Type2_2 9.532785963 5.158586027 4.535886037 0 # molecule nr 9 83 Ion_Type2_3 8.283585982 4.275186040 4.535886037 0 # molecule nr 10 -
tests/regression/Molecules/7/post/test.conf
r1b9321 rbd6bfa 71 71 Ion_Type2 3 6 1.0 3 3 12.01100000000 Carbon C 72 72 #Ion_TypeNr._Nr.R[0] R[1] R[2] MoveType (0 MoveIon, 1 FixedIon) 73 Ion_Type 2_1 1.782085945 15.275186040 15.5358860370 # molecule nr 074 Ion_Type 2_2 0.532785963 16.158586027 15.5358860370 # molecule nr 175 Ion_Type 2_3 19.283585982 15.27518604015.535886037 0 # molecule nr 276 Ion_Type1_ 1 1.782085945 14.64588605014.645886050 0 # molecule nr 377 Ion_Type1_ 2 1.782085945 14.64588605016.425886024 0 # molecule nr 478 Ion_Type1_ 3 2.672039608 15.90453687815.535886037 0 # molecule nr 579 Ion_Type1_ 4 0.532785963 16.78788601814.645886050 0 # molecule nr 680 Ion_Type1_ 5 0.532785963 16.78788601816.425886024 0 # molecule nr 781 Ion_Type 1_6 18.393632318 15.90453687715.535886037 0 # molecule nr 882 Ion_Type 1_7 19.283585982 14.645886050 14.6458860500 # molecule nr 983 Ion_Type 1_8 19.283585982 14.645886050 16.4258860240 # molecule nr 1073 Ion_Type1_1 1.782085945 14.645886050 14.645886050 0 # molecule nr 0 74 Ion_Type1_2 1.782085945 14.645886050 16.425886024 0 # molecule nr 1 75 Ion_Type1_3 2.672039608 15.904536878 15.535886037 0 # molecule nr 2 76 Ion_Type1_4 0.532785963 16.787886018 14.645886050 0 # molecule nr 3 77 Ion_Type1_5 0.532785963 16.787886018 16.425886024 0 # molecule nr 4 78 Ion_Type1_6 18.393632318 15.904536877 15.535886037 0 # molecule nr 5 79 Ion_Type1_7 19.283585982 14.645886050 14.645886050 0 # molecule nr 6 80 Ion_Type1_8 19.283585982 14.645886050 16.425886024 0 # molecule nr 7 81 Ion_Type2_1 1.782085945 15.275186040 15.535886037 0 # molecule nr 8 82 Ion_Type2_2 0.532785963 16.158586027 15.535886037 0 # molecule nr 9 83 Ion_Type2_3 19.283585982 15.275186040 15.535886037 0 # molecule nr 10
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