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 94d5ac6 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:
919 bytes
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| Line | |
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| 1 | ### calculate bounding box
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| 2 |
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| 3 | AT_SETUP([Analysis - Calculate bounding box])
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| 4 | AT_KEYWORDS([analysis reaction calculate-bounding-box])
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| 5 |
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| 6 | # default domain
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| 7 | AT_CHECK([../../molecuilder --calculate-bounding-box], 0, [stdout], [stderr])
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| 8 | AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
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| 9 | AT_CHECK([egrep "bounding box is .*0; 20; 0; 20; 0; 20" stdout], 0, [ignore], [ignore])
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| 10 |
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| 11 | # specific box
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| 12 | AT_CHECK([../../molecuilder -B "10,0,12,0,0,14" --calculate-bounding-box], 0, [stdout], [stderr])
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| 13 | AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
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| 14 | AT_CHECK([egrep "bounding box is .*0; 10; 0; 12; 0; 14" stdout], 0, [ignore], [ignore])
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| 15 |
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| 16 | # special domain
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| 17 | AT_CHECK([../../molecuilder -B "10,2,10,4,6,10" --calculate-bounding-box], 0, [stdout], [stderr])
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| 18 | AT_CHECK([egrep "RESULT" stdout], 0, [ignore], [ignore])
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| 19 | AT_CHECK([egrep "bounding box is .*0; 7.660.*; 0; 5.421.*; 0; 4.755.*;" stdout], 0, [ignore], [ignore])
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| 20 |
|
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| 21 | AT_CLEANUP
|
|---|
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