Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
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
Fixes
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
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
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
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
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 d20335 was 73a5f7, checked in by Frederik Heber <heber@…>, 9 years ago |
|
Added parsing and saving of fragment results container state.
- TEST: Added regression test on saving and parsing results, including undo
and redo tests.
- DOCU: Both actions are fully documented.
|
-
Property mode
set to
100644
|
|
File size:
796 bytes
|
| Line | |
|---|
| 1 | import pyMoleCuilder
|
|---|
| 2 | # ========================== Stored Session BEGIN ==========================
|
|---|
| 3 | pyMoleCuilder.MoleculeLoad("/home/heber/tmp/MoleCuilderTestingGrounds/Alkane/test.in")
|
|---|
| 4 | pyMoleCuilder.Undo()
|
|---|
| 5 | pyMoleCuilder.MoleculeLoad("/home/heber/tmp/MoleCuilderTestingGrounds/Alkane_LongRange_open/alkane-1.pdb")
|
|---|
| 6 | pyMoleCuilder.SelectionAllAtoms()
|
|---|
| 7 | pyMoleCuilder.GraphCorrectBondDegree()
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|---|
| 8 | pyMoleCuilder.FragmentationFragmentation("BondFragment", "3", "2", "1", "1", "", "5", "0", "0", "0")
|
|---|
| 9 | pyMoleCuilder.FragmentationFragmentationAutomation("127.0.0.1", "2050", "", "5", "3", "3", "0", "/home/heber/workspace_C/molecuilder/tests/regression/Fragmentation/ParseSaveFragmentationResults/pre/results.dat", "0", "0", "0", "0")
|
|---|
| 10 | # =========================== Stored Session END ===========================
|
|---|
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