source: tests/regression/Python/AllActions/moltest.py@ 3493da

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.

  • Property mode set to 100644
File size: 1.2 KB
Line 
1#!/usr/bin/python
2#
3# gathers all Actions in pyMoleCuilder module and tests them with some default
4# values.
5#
6# date: Oct 5, 2011
7# author: Gregor Bollerhey
8
9import pyMoleCuilder as mol
10import re, os
11
12cmds = filter(lambda s: s[0] != '_', dir(mol))
13
14# options.dat einlesen
15
16Defaults = {}
17
18with open('options.dat') as f:
19 for line in f:
20 if len(line) > 0 and line[0] != '#':
21 key, value = line.split('\t', 1)
22 value = value[1:-2] # quotes entfernen
23
24 Defaults[key] = value
25
26# aufrufen
27
28Allparams = []
29
30def ParseParameters(docstring):
31 result = []
32 params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
33
34 for param in params:
35 if not param in Allparams:
36 Allparams.append(param)
37
38 if not param in Defaults:
39 print 'Fehlender Defaultwert:', param
40
41 # direkt substituieren, oder erst beim aufruf?
42 if param in Defaults:
43 param = Defaults[param]
44
45 result.append(param)
46
47 return result
48
49for cmd in cmds:
50 doc = eval('mol.%s.__doc__' % cmd)
51 params = ParseParameters(doc)
52
53 print '-------- %s mit %s --------' % (cmd, params)
54
55 exec('mol.%s(*params)' % cmd)
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