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
| Line | |
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| 1 | ### bond length database
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|---|
| 2 |
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| 3 | AT_SETUP([Standard Options - bond length table])
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|---|
| 4 | AT_KEYWORDS([options bond-table])
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|---|
| 5 |
|
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| 6 | AT_DATA([bondlength.db], [[# bond length database
|
|---|
| 7 | 1 2
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|---|
| 8 | 1 1. 0.
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|---|
| 9 | 2 0. 0.
|
|---|
| 10 | ]])
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|---|
| 11 | AT_CHECK([../../molecuilder -i test.conf -g bondlength.db], 0, [stdout], [stderr])
|
|---|
| 12 | AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
|
|---|
| 13 |
|
|---|
| 14 | AT_CLEANUP
|
|---|
| 15 |
|
|---|
| 16 |
|
|---|
| 17 | AT_SETUP([Standard Options - bond length table with Undo])
|
|---|
| 18 | AT_KEYWORDS([options bond-table undo])
|
|---|
| 19 |
|
|---|
| 20 | AT_DATA([bondlength.db], [[# bond length database
|
|---|
| 21 | 1 2
|
|---|
| 22 | 1 1. 0.
|
|---|
| 23 | 2 0. 0.
|
|---|
| 24 | ]])
|
|---|
| 25 | AT_CHECK([../../molecuilder -i test.conf -g bondlength.db --undo], 0, [stdout], [stderr])
|
|---|
| 26 | AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
|
|---|
| 27 |
|
|---|
| 28 | AT_CLEANUP
|
|---|
| 29 |
|
|---|
| 30 |
|
|---|
| 31 | AT_SETUP([Standard Options - bond length table with Redo])
|
|---|
| 32 | AT_KEYWORDS([options bond-table redo])
|
|---|
| 33 |
|
|---|
| 34 | AT_DATA([bondlength.db], [[# bond length database
|
|---|
| 35 | 1 2
|
|---|
| 36 | 1 1. 0.
|
|---|
| 37 | 2 0. 0.
|
|---|
| 38 | ]])
|
|---|
| 39 | AT_CHECK([../../molecuilder -i test.conf -g bondlength.db --undo --redo], 0, [stdout], [stderr])
|
|---|
| 40 | AT_CHECK([grep -E "Using.*as bond length table." stdout], 0, [ignore], [ignore])
|
|---|
| 41 |
|
|---|
| 42 | AT_CLEANUP
|
|---|
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