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 11428f was b2531f, checked in by Frederik Heber <heber@…>, 15 years ago |
|
Introduced a MenuBar and Menus to the QT interface.
- new map MapOfActions::MenuDescriptionMap which contains short and long descriptions of the menus.
- MapOfActions::populateActions() - rotate-to-pas and suspend-in-water actions were missing.
- QTMainWindow
- QTMainWindow() - creates a MenuBar and QTMenus and fills them with the actions from the maps in MapOfActions.
- new function populateMenu() - same as in TextWindow.
- new function getSuitableShortForm() - same as in TextWindow.
- TextWindow::TextWindow() - also makes use of the new map MenuDescriptionMap.
- MoleculeSuspendInWaterAction - changed argument to density and molecule is obtained by molecule-by-id
- TESTFIX: Molecule/8 had wrong argument for rotate-to-pas
- TESTFIX: Filling/2 had missing molecule-by-id
|
-
Property mode
set to
100644
|
|
File size:
1.1 KB
|
| Line | |
|---|
| 1 | AT_BANNER([MoleCuilder - Filling in molecules])
|
|---|
| 2 | # 1. filling box
|
|---|
| 3 | AT_SETUP([Filling - filling empty box])
|
|---|
| 4 | AT_KEYWORDS([filling])
|
|---|
| 5 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/pre/test.conf .], 0)
|
|---|
| 6 | AT_DATA([water.xyz], [[3
|
|---|
| 7 | # test configuration, created by molecuilder test suite
|
|---|
| 8 | O 0. 0. 0.
|
|---|
| 9 | H 0.758602 0. 0.504284
|
|---|
| 10 | H 0.758602 0. -0.504284
|
|---|
| 11 | ]])
|
|---|
| 12 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz --MaxDistance -1 --distances 3.1 3.1 3.1 --lengths 2.1 0. 0. --DoRotate 0], 0, [stdout], [stderr])
|
|---|
| 13 | AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
|
|---|
| 14 | AT_CLEANUP
|
|---|
| 15 |
|
|---|
| 16 | # 2. suspend in water with certain density
|
|---|
| 17 | AT_SETUP([Filling - BROKEN: suspend in water])
|
|---|
| 18 | AT_KEYWORDS([filling])
|
|---|
| 19 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0)
|
|---|
| 20 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -u 1.3 --molecule-by-id 0], 0, [stdout], [stderr])
|
|---|
| 21 | #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore])
|
|---|
| 22 | AT_CLEANUP
|
|---|
| 23 |
|
|---|
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