source: tests/Python/AllActions/moltest.py@ 9e4655

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 9e4655 was 61c364, checked in by Frederik Heber <heber@…>, 13 years ago

Added AtomOrderDescription along with SelectionAtomByOrder.

  • Property mode set to 100644
File size: 2.1 KB
RevLine 
[6ca7b9]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
[cbb32d]10import sys, re, subprocess
[6ca7b9]11
[f89b45]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]
[6ca7b9]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] != '#':
[61c364]26 try:
27 key, value = line.split('\t', 1)
28 except ValueError:
29 print "line needs two values, tab-separated: "+line
30 sys.exit(1)
[6ca7b9]31 value = value[1:-2] # quotes entfernen
32
33 Defaults[key] = value
34
35# aufrufen
36
37Allparams = []
38
39def ParseParameters(docstring):
40 result = []
41 params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
42
43 for param in params:
44 if not param in Allparams:
45 Allparams.append(param)
46
47 if not param in Defaults:
48 print 'Fehlender Defaultwert:', param
49
50 # direkt substituieren, oder erst beim aufruf?
51 if param in Defaults:
52 param = Defaults[param]
53
54 result.append(param)
55
56 return result
57
[f89b45]58doc = eval('mol.%s.__doc__' % cmd)
59params = ParseParameters(doc)
60
61print '--BEGIN-- %s mit %s --------' % (cmd, params)
[cbb32d]62
[f89b45]63# write command to file
64output=open("test.py", "w")
65output.write('import pyMoleCuilder as mol\nparams = %s\nmol.%s(*params)\n' % (params, cmd))
66output.close()
67# call python externally on this file and catch retcode
68p = subprocess.Popen(["python", "test.py"], stdout=subprocess.PIPE, stderr=subprocess.PIPE)
69stdout, stderr = p.communicate()
70print ' --- STDOUT ---'
71print ' %s ' % (stdout)
72print ' --- STDERR ---'
73print ' %s ' % (stderr)
74retcode = p.returncode
75if retcode == 134 or retcode == 0:
76 print ' ---- ok ----'
77else:
78 print ' -- FAILED with %s --' % (retcode)
79# if retcode == 1:
80# sys.exit(1)
81#exec('mol.%s(*params)' % cmd)
82
83print '---END--- %s mit %s --------' % (cmd, params)
[cbb32d]84
85sys.exit(0)
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