source: tests/Python/AllActions/moltest.py@ c52e08

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 c52e08 was c015b3, checked in by Frederik Heber <heber@…>, 13 years ago

Added enable-switches for Qt-based GUI and python module and scripts.

  • note that encapsulation in AS_IF is absolutely required as otherwise lateron checks will produce strange errors as required checks reside in an unseen if ..; then branch, initiated by AC_PROG() ... or other contained macros.
  • Added AM_CONDITIIONAL's to modify Makefile.ams depending on above enable switches.
  • AM_COND_IF controls whether certain Makefile's are produced or not.
  • moved Python regression tests into own folder to control whether they are executed or not.
  • molecuildergui and libMolecuilderQtUI are only compiled with qtgui enabled.
  • same for pyMoleCuilder and its scripts only when python enabled.
  • Property mode set to 100644
File size: 1.9 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 sys, re, subprocess
11
12# cmd given?
13if len(sys.argv) < 1:
14 sys.stderr.write("Usage: "+sys.argv[0]+" <cmd>\n")
15 sys.exit(255)
16
17cmd = sys.argv[1]
18
19# options.dat einlesen
20
21Defaults = {}
22
23with open('options.dat') as f:
24 for line in f:
25 if len(line) > 0 and line[0] != '#':
26 key, value = line.split('\t', 1)
27 value = value[1:-2] # quotes entfernen
28
29 Defaults[key] = value
30
31# aufrufen
32
33Allparams = []
34
35def ParseParameters(docstring):
36 result = []
37 params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
38
39 for param in params:
40 if not param in Allparams:
41 Allparams.append(param)
42
43 if not param in Defaults:
44 print 'Fehlender Defaultwert:', param
45
46 # direkt substituieren, oder erst beim aufruf?
47 if param in Defaults:
48 param = Defaults[param]
49
50 result.append(param)
51
52 return result
53
54doc = eval('mol.%s.__doc__' % cmd)
55params = ParseParameters(doc)
56
57print '--BEGIN-- %s mit %s --------' % (cmd, params)
58
59# write command to file
60output=open("test.py", "w")
61output.write('import pyMoleCuilder as mol\nparams = %s\nmol.%s(*params)\n' % (params, cmd))
62output.close()
63# call python externally on this file and catch retcode
64p = subprocess.Popen(["python", "test.py"], stdout=subprocess.PIPE, stderr=subprocess.PIPE)
65stdout, stderr = p.communicate()
66print ' --- STDOUT ---'
67print ' %s ' % (stdout)
68print ' --- STDERR ---'
69print ' %s ' % (stderr)
70retcode = p.returncode
71if retcode == 134 or retcode == 0:
72 print ' ---- ok ----'
73else:
74 print ' -- FAILED with %s --' % (retcode)
75# if retcode == 1:
76# sys.exit(1)
77#exec('mol.%s(*params)' % cmd)
78
79print '---END--- %s mit %s --------' % (cmd, params)
80
81sys.exit(0)
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