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 c015b3 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:
977 bytes
|
Rev | Line | |
---|
[5ab796] | 1 | import pyMoleCuilder as mol
|
---|
| 2 | import re, os, sys
|
---|
| 3 |
|
---|
| 4 | cmds = filter(lambda s: (s[0] != '_') and (s[0:11] != "PythonType_"), dir(mol))
|
---|
| 5 |
|
---|
| 6 | # read options.dat
|
---|
| 7 |
|
---|
| 8 | Defaults = {}
|
---|
| 9 |
|
---|
| 10 | with open('options.dat') as f:
|
---|
| 11 | for line in f:
|
---|
| 12 | if len(line) > 0 and line[0] != '#':
|
---|
| 13 | key, value = line.split('\t', 1)
|
---|
| 14 | value = value[1:-2] # remove quotes
|
---|
| 15 |
|
---|
| 16 | Defaults[key] = value
|
---|
| 17 |
|
---|
| 18 | Allparams = []
|
---|
| 19 |
|
---|
| 20 | def CheckParameters(docstring):
|
---|
| 21 | result = 0
|
---|
| 22 | params = re.findall(r'\(str\)([-a-zA-Z]*)', docstring)
|
---|
| 23 |
|
---|
| 24 | for param in params:
|
---|
| 25 | if not param in Allparams:
|
---|
| 26 | Allparams.append(param)
|
---|
| 27 |
|
---|
| 28 | if not param in Defaults:
|
---|
| 29 | print >> sys.stderr, param # write missing default value to stderr
|
---|
| 30 | result = 1
|
---|
| 31 |
|
---|
| 32 | return result
|
---|
| 33 |
|
---|
| 34 | result = 0
|
---|
| 35 |
|
---|
| 36 | for cmd in cmds:
|
---|
| 37 | print "Checking on %s" % cmd
|
---|
| 38 | doc = eval('mol.%s.__doc__' % cmd)
|
---|
| 39 | if CheckParameters(doc) == 1:
|
---|
| 40 | result = 1
|
---|
| 41 |
|
---|
| 42 | sys.exit(result)
|
---|
Note:
See
TracBrowser
for help on using the repository browser.