source: tests/regression/Fragmentation/FragmentMolecule/pre/benzene.pdb@ 72b467

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 72b467 was 0588e9, checked in by Frederik Heber <heber@…>, 11 years ago

AnalyseFragmentationResultsAction now also calculates and prints cycle correction.

  • we calculate the energy with and without determined cycles per level and print each energy.
  • we make use of the ValueMask for this.
  • new parameter fragment-prefix allows specifying a file containg the cycle keysets.
  • added regression test for FragmentMolecule's DoCyclesFull.
  • Property mode set to 100644
File size: 2.0 KB
Line 
1REMARK created by molecuilder on Fri Sep 27 20:25:54 2013, time step 0
2ATOM 1 H01 0non 01 -1.627 0.000 -0.001 0.00 0.00 H 0
3ATOM 2 C01 0non 01 -0.547 0.000 -0.002 0.00 0.00 C 0
4ATOM 3 C02 0non 01 0.154 1.207 0.001 0.00 0.00 C 0
5ATOM 4 C03 0non 01 0.154 -1.208 0.001 0.00 0.00 C 0
6ATOM 5 C04 0non 01 1.534 1.200 0.001 0.00 0.00 C 0
7ATOM 6 C05 0non 01 1.534 -1.200 0.001 0.00 0.00 C 0
8ATOM 7 C06 0non 01 2.222 0.000 -0.002 0.00 0.00 C 0
9ATOM 8 H02 0non 01 -0.382 2.145 0.003 0.00 0.00 H 0
10ATOM 9 H03 0non 01 -0.382 -2.145 0.004 0.00 0.00 H 0
11ATOM 10 H04 0non 01 2.078 2.133 0.002 0.00 0.00 H 0
12ATOM 11 H05 0non 01 2.077 -2.133 0.003 0.00 0.00 H 0
13ATOM 12 H06 0non 01 3.302 0.000 -0.003 0.00 0.00 H 0
14CONECT 1 2
15CONECT 2 1 3 4
16CONECT 3 2 5 8
17CONECT 4 2 6 9
18CONECT 5 3 7 10
19CONECT 6 4 7 11
20CONECT 7 5 6 12
21CONECT 8 3
22CONECT 9 4
23CONECT 10 5
24CONECT 11 6
25CONECT 12 7
26END
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