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
|
Last change
on this file since f894fe was f89b45, checked in by Frederik Heber <heber@…>, 13 years ago |
|
Added Reaction CalculateBoundingBoxAction.
exporting std::vector<double> as return value.
- had to add trick with exporting std::vector<double> to python with help from
stackoverflow("does boost python support a function returning a vector, by
ref or value?") answer. We construct a vec_item template class which exports
getter/setter, append, ... functionality to python.
- This ends in typedef doubleVec in namespace MoleCuilder::PythonTypes, while
within the Reaction its just a typedef defined in the .def file.
- this type had to be prefix with PythonType_ to make it distinguishable from
the functions in dir(mol) for Python/AllActions regression test.
- TESTFIX: Also we modified Python/AllActions regression test to go in a loop
over each command, thus stdout and stderr can be uniquely associated to the
very command that caused them. This makes debugging a lot easier ... for
this purpose the dir(mol) and filtering was placed into new listcmds.py.
|
-
Property mode
set to
100644
|
|
File size:
1.3 KB
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| Rev | Line | |
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| [cd7a87] | 1 | AT_BANNER([MoleCuilder - Analysis])
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| 2 |
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| [ad28ef] | 3 | # pair correlation analysis
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| 4 | m4_include(Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at)
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| [cd7a87] | 5 |
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| [ad28ef] | 6 | # pair correlation analysis - range test
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| 7 | m4_include(Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at)
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| [cd7a87] | 8 |
|
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| [ad28ef] | 9 | # pair correlation analysis to point
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| 10 | m4_include(Analysis/PointCorrelation/testsuite-analysis-point-correlation.at)
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| [cd7a87] | 11 |
|
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| [ad28ef] | 12 | # pair correlation analysis to surface
|
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| 13 | m4_include(Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at)
|
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| [cd7a87] | 14 |
|
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| [ad28ef] | 15 | # principal axis system
|
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| 16 | m4_include(Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at)
|
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| [cd7a87] | 17 |
|
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| [4fc828] | 18 | # dipole angular correlation
|
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| 19 | m4_include(Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at)
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| 20 |
|
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| [df8759] | 21 | # dipole correlation - empty
|
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| 22 | m4_include(Analysis/DipoleCorrelation-Empty/testsuite-analysis-dipole-correlation-empty.at)
|
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| [cd7a87] | 23 |
|
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| [df8759] | 24 | # dipole correlation - discrete angles
|
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| 25 | m4_include(Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at)
|
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| [54088a] | 26 |
|
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| 27 | # calculates cell volume
|
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| 28 | m4_include([Analysis/CalculateCellVolume/testsuite-analysis-calculate-cell-volume.at])
|
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| [55f299] | 29 |
|
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| 30 | # calculates molar mass
|
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| 31 | m4_include([Analysis/CalculateMolarMass/testsuite-analysis-calculate-molar-mass.at])
|
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| [f89b45] | 32 |
|
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| 33 | # calculates bounding box
|
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| 34 | m4_include([Analysis/CalculateBoundingBox/testsuite-analysis-calculate-bounding-box.at])
|
|---|
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