Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_StructOpt_integration_tests
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        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_ChargeSampling_PBC
        Fix_ChronosMutex
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ForceAnnealing
        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        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
        GeometryObjects
        Gui_displays_atomic_force_velocity
        IndependentFragmentGrids
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        RotateToPrincipalAxisSystem_UndoRedo
        SaturateAtoms_findBestMatching
        SaturateAtoms_singleDegree
        StoppableMakroAction
        Subpackage_CodePatterns
        Subpackage_JobMarket
        Subpackage_LinearAlgebra
        Subpackage_levmar
        Subpackage_mpqc_open
        Subpackage_vmg
        ThirdParty_MPQC_rebuilt_buildsystem
        TrajectoryDependenant_MaxOrder
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        Ubuntu_1604_changes
        stable
      
      
      
| Rev | Line |   | 
|---|
| [5ab796] | 1 | import pyMoleCuilder as mol
 | 
|---|
 | 2 | import re, os, sys
 | 
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 | 3 | 
 | 
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 | 4 | cmds =  filter(lambda s: (s[0] != '_') and (s[0:11] != "PythonType_"), dir(mol))
 | 
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 | 5 | 
 | 
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 | 6 | # read options.dat
 | 
|---|
 | 7 | 
 | 
|---|
 | 8 | Defaults = {}
 | 
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 | 9 | 
 | 
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 | 10 | with open('options.dat') as f:
 | 
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 | 11 |     for line in f:
 | 
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 | 12 |         if len(line) > 0 and line[0] != '#':
 | 
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| [61c364] | 13 |             try:
 | 
|---|
 | 14 |               key, value = line.split('\t', 1)
 | 
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 | 15 |             except ValueError:
 | 
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 | 16 |               print "line needs two values, tab-separated: "+line
 | 
|---|
 | 17 |               sys.exit(1)
 | 
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| [5ab796] | 18 |             value = value[1:-2] # remove quotes
 | 
|---|
 | 19 |         
 | 
|---|
 | 20 |             Defaults[key] = value
 | 
|---|
 | 21 | 
 | 
|---|
 | 22 | Allparams = []
 | 
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 | 23 | 
 | 
|---|
 | 24 | def CheckParameters(docstring):
 | 
|---|
 | 25 |     result = 0
 | 
|---|
 | 26 |     params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
 | 
|---|
 | 27 | 
 | 
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 | 28 |     for param in params:
 | 
|---|
 | 29 |         if not param in Allparams:
 | 
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 | 30 |             Allparams.append(param)
 | 
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 | 31 |             
 | 
|---|
 | 32 |             if not param in Defaults:
 | 
|---|
 | 33 |                 print >> sys.stderr, param # write missing default value to stderr
 | 
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 | 34 |                 result = 1
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 | 35 | 
 | 
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 | 36 |     return result
 | 
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 | 37 | 
 | 
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 | 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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