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 3493da was 6ca7b9, checked in by Frederik Heber <heber@…>, 13 years ago |
Wrote python script to gather all functions in a pyMoleCuilder module and test them.
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File size:
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1 | #!/usr/bin/python
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2 | #
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3 | # gathers all Actions in pyMoleCuilder module and tests them with some default
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4 | # values.
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5 | #
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6 | # date: Oct 5, 2011
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7 | # author: Gregor Bollerhey
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8 |
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9 | import pyMoleCuilder as mol
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10 | import re, os
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11 |
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12 | cmds = filter(lambda s: s[0] != '_', dir(mol))
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13 |
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14 | # options.dat einlesen
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15 |
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16 | Defaults = {}
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17 |
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18 | with open('options.dat') as f:
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19 | for line in f:
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20 | if len(line) > 0 and line[0] != '#':
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21 | key, value = line.split('\t', 1)
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22 | value = value[1:-2] # quotes entfernen
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23 |
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24 | Defaults[key] = value
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25 |
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26 | # aufrufen
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27 |
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28 | Allparams = []
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29 |
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30 | def ParseParameters(docstring):
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31 | result = []
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32 | params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
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33 |
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34 | for param in params:
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35 | if not param in Allparams:
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36 | Allparams.append(param)
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37 |
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38 | if not param in Defaults:
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39 | print 'Fehlender Defaultwert:', param
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40 |
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41 | # direkt substituieren, oder erst beim aufruf?
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42 | if param in Defaults:
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43 | param = Defaults[param]
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44 |
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45 | result.append(param)
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46 |
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47 | return result
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48 |
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49 | for cmd in cmds:
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50 | doc = eval('mol.%s.__doc__' % cmd)
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51 | params = ParseParameters(doc)
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52 |
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53 | print '-------- %s mit %s --------' % (cmd, params)
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54 |
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55 | exec('mol.%s(*params)' % cmd)
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