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
        Candidate_v1.7.0
        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
      
      
      
| Rev | Line |  | 
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| [5ab796] | 1 | import pyMoleCuilder as mol | 
|---|
|  | 2 | import re, os, sys | 
|---|
|  | 3 |  | 
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|  | 4 | cmds =  filter(lambda s: (s[0] != '_') and (s[0:11] != "PythonType_"), dir(mol)) | 
|---|
|  | 5 |  | 
|---|
|  | 6 | # read options.dat | 
|---|
|  | 7 |  | 
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|  | 8 | Defaults = {} | 
|---|
|  | 9 |  | 
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|  | 10 | with open('options.dat') as f: | 
|---|
|  | 11 | for line in f: | 
|---|
|  | 12 | if len(line) > 0 and line[0] != '#': | 
|---|
| [61c364] | 13 | try: | 
|---|
|  | 14 | key, value = line.split('\t', 1) | 
|---|
|  | 15 | except ValueError: | 
|---|
|  | 16 | print "line needs two values, tab-separated: "+line | 
|---|
|  | 17 | sys.exit(1) | 
|---|
| [5ab796] | 18 | value = value[1:-2] # remove quotes | 
|---|
|  | 19 |  | 
|---|
|  | 20 | Defaults[key] = value | 
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|  | 21 |  | 
|---|
|  | 22 | Allparams = [] | 
|---|
|  | 23 |  | 
|---|
|  | 24 | def CheckParameters(docstring): | 
|---|
|  | 25 | result = 0 | 
|---|
|  | 26 | params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring) | 
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|  | 27 |  | 
|---|
|  | 28 | for param in params: | 
|---|
|  | 29 | if not param in Allparams: | 
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|  | 30 | Allparams.append(param) | 
|---|
|  | 31 |  | 
|---|
|  | 32 | if not param in Defaults: | 
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|  | 33 | print >> sys.stderr, param # write missing default value to stderr | 
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|  | 34 | result = 1 | 
|---|
|  | 35 |  | 
|---|
|  | 36 | return result | 
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|  | 37 |  | 
|---|
|  | 38 | result = 0 | 
|---|
|  | 39 |  | 
|---|
|  | 40 | for cmd in cmds: | 
|---|
|  | 41 | print "Checking on %s" % cmd | 
|---|
|  | 42 | doc = eval('mol.%s.__doc__' % cmd) | 
|---|
|  | 43 | if CheckParameters(doc) == 1: | 
|---|
|  | 44 | result = 1 | 
|---|
|  | 45 |  | 
|---|
|  | 46 | sys.exit(result) | 
|---|
       
      
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