source: tests/Python/BoxMaker/post/out.xyz@ d93b4b3

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 Candidate_v1.7.0 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
Last change on this file since d93b4b3 was c015b3, checked in by Frederik Heber <heber@…>, 14 years ago

Added enable-switches for Qt-based GUI and python module and scripts.

  • note that encapsulation in AS_IF is absolutely required as otherwise lateron checks will produce strange errors as required checks reside in an unseen if ..; then branch, initiated by AC_PROG() ... or other contained macros.
  • Added AM_CONDITIIONAL's to modify Makefile.ams depending on above enable switches.
  • AM_COND_IF controls whether certain Makefile's are produced or not.
  • moved Python regression tests into own folder to control whether they are executed or not.
  • molecuildergui and libMolecuilderQtUI are only compiled with qtgui enabled.
  • same for pyMoleCuilder and its scripts only when python enabled.
  • Property mode set to 100644
File size: 26.4 KB
RevLine 
[6c61a9]11000
2 Created by molecuilder on Wed Nov 2 00:15:21 2011, time step 0
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981Ar 113.108 89.2957 101.202
982Ar 113.108 89.2957 113.108
983Ar 113.108 101.202 5.95304
984Ar 113.108 101.202 17.8591
985Ar 113.108 101.202 29.7652
986Ar 113.108 101.202 41.6713
987Ar 113.108 101.202 53.5774
988Ar 113.108 101.202 65.4835
989Ar 113.108 101.202 77.3896
990Ar 113.108 101.202 89.2957
991Ar 113.108 101.202 101.202
992Ar 113.108 101.202 113.108
993Ar 113.108 113.108 5.95304
994Ar 113.108 113.108 17.8591
995Ar 113.108 113.108 29.7652
996Ar 113.108 113.108 41.6713
997Ar 113.108 113.108 53.5774
998Ar 113.108 113.108 65.4835
999Ar 113.108 113.108 77.3896
1000Ar 113.108 113.108 89.2957
1001Ar 113.108 113.108 101.202
1002Ar 113.108 113.108 113.108
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