Changeset 4882d5 for tests/regression/Molecules
- Timestamp:
- Dec 14, 2012, 5:39:30 PM (12 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:
- 5251af
- Parents:
- 8b886f
- git-author:
- Frederik Heber <heber@…> (10/05/12 07:59:22)
- git-committer:
- Frederik Heber <heber@…> (12/14/12 17:39:30)
- Location:
- tests/regression/Molecules/VerletIntegration
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Molecules/VerletIntegration/post/test.conf
r8b886f r4882d5 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_Type1_1 9.782085945 2.645886050 2.645886050 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 074 Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 175 Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 276 Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 377 Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 478 Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 579 Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 680 Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 781 Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 882 Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 983 Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 9.980023e-020.000000e+00 0.000000e+00 # molecule nr 1073 Ion_Type1_1 9.782085945 2.645886050 2.645886050 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 0 74 Ion_Type1_2 9.782085945 2.645886050 4.425886024 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 1 75 Ion_Type1_3 10.672039608 3.904536878 3.535886037 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 2 76 Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 3 77 Ion_Type1_5 8.532785963 4.787886018 4.425886024 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 4 78 Ion_Type1_6 6.393632318 3.904536877 3.535886037 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 5 79 Ion_Type1_7 7.283585982 2.645886050 2.645886050 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 6 80 Ion_Type1_8 7.283585982 2.645886050 4.425886024 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 7 81 Ion_Type2_1 9.782085945 3.275186040 3.535886037 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 8 82 Ion_Type2_2 8.532785963 4.158586027 3.535886037 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 9 83 Ion_Type2_3 7.283585982 3.275186040 3.535886037 0 1.000000e-01 0.000000e+00 0.000000e+00 # molecule nr 10 84 84 85 Ion_Type1_1 9.7830 80985 2.645881090 2.645886050 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 086 Ion_Type1_2 9.7830 80985 2.645881090 4.425886024 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 187 Ion_Type1_3 10.6730 34648 3.904531918 3.535886037 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 288 Ion_Type1_4 8.5337 81003 4.787881058 2.645886050 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 389 Ion_Type1_5 8.5337 81003 4.787881058 4.425886024 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 490 Ion_Type1_6 6.3946 27358 3.904531917 3.535886037 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 591 Ion_Type1_7 7.2845 81022 2.645881090 2.645886050 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 692 Ion_Type1_8 7.2845 81022 2.645881090 4.425886024 0 9.900794e-02 -9.920635e-04 0.000000e+00 # molecule nr 793 Ion_Type2_1 9.78308 5529 3.275185624 3.535886037 0 9.991674e-02 -8.325701e-05 0.000000e+00 # molecule nr 894 Ion_Type2_2 8.53378 5547 4.158585611 3.535886037 0 9.991674e-02 -8.325701e-05 0.000000e+00 # molecule nr 995 Ion_Type2_3 7.28458 5566 3.275185624 3.535886037 0 9.991674e-02 -8.325701e-05 0.000000e+00 # molecule nr 1085 Ion_Type1_1 9.783090905 2.645891010 2.645886050 0 1.002953e-01 4.950408e-04 0.000000e+00 # molecule nr 0 86 Ion_Type1_2 9.783090905 2.645891010 4.425886024 0 1.002953e-01 4.950408e-04 0.000000e+00 # molecule nr 1 87 Ion_Type1_3 10.673044568 3.904541838 3.535886037 0 1.002953e-01 4.950408e-04 0.000000e+00 # molecule nr 2 88 Ion_Type1_4 8.533790923 4.787890978 2.645886050 0 1.002953e-01 4.950408e-04 0.000000e+00 # molecule nr 3 89 Ion_Type1_5 8.533790923 4.787890978 4.425886024 0 1.002953e-01 4.950408e-04 0.000000e+00 # molecule nr 4 90 Ion_Type1_6 6.394637278 3.904541837 3.535886037 0 1.002953e-01 4.950408e-04 0.000000e+00 # molecule nr 5 91 Ion_Type1_7 7.284590942 2.645891010 2.645886050 0 1.002953e-01 4.950408e-04 0.000000e+00 # molecule nr 6 92 Ion_Type1_8 7.284590942 2.645891010 4.425886024 0 1.002953e-01 4.950408e-04 0.000000e+00 # molecule nr 7 93 Ion_Type2_1 9.783086361 3.275186456 3.535886037 0 9.984178e-02 4.154535e-05 0.000000e+00 # molecule nr 8 94 Ion_Type2_2 8.533786379 4.158586443 3.535886037 0 9.984178e-02 4.154535e-05 0.000000e+00 # molecule nr 9 95 Ion_Type2_3 7.284586398 3.275186456 3.535886037 0 9.984178e-02 4.154535e-05 0.000000e+00 # molecule nr 10 -
tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at
r8b886f r4882d5 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0) 26 26 AT_CHECK([chmod u+w $file], 0) 27 AT_CHECK([../../molecuilder -i $file --select-all-atoms -Ptest.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr])27 AT_CHECK([../../molecuilder -i $file --select-all-atoms --verlet-integration --forces-file test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0], 0, [stdout], [stderr]) 28 28 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore]) 29 29 … … 39 39 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0) 40 40 AT_CHECK([chmod u+w $file], 0) 41 AT_CHECK([../../molecuilder -i $file --select-all-atoms -Ptest.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr])41 AT_CHECK([../../molecuilder -i $file --select-all-atoms --verlet-integration --forces-file test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo], 0, [stdout], [stderr]) 42 42 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore]) 43 43 … … 53 53 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/pre/test.forces .], 0) 54 54 AT_CHECK([chmod u+w $file], 0) 55 AT_CHECK([../../molecuilder -i $file --select-all-atoms -Ptest.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr])55 AT_CHECK([../../molecuilder -i $file --select-all-atoms --verlet-integration --forces-file test.forces --MDSteps 1 --deltat 0.01 --keep-fixed-CenterOfMass 0 --undo --redo], 0, [stdout], [stderr]) 56 56 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/VerletIntegration/post/test.conf], 0, [ignore], [ignore]) 57 57
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