Changeset 4187a7


Ignore:
Timestamp:
Apr 6, 2012, 11:44:09 AM (13 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
91be2d
Parents:
cb7676
git-author:
Frederik Heber <heber@…> (04/04/12 14:17:22)
git-committer:
Frederik Heber <heber@…> (04/06/12 11:44:09)
Message:

Removed MoleculeAction/CreateMicelleAction, is replaced by FillAction/FillSphericalSurfaceAction.

Files:
3 added
6 deleted
5 edited
1 moved

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    rcb7676 r4187a7  
    2121        (MoleculeSaveTemperature) \
    2222        (MoleculeCopy) \
    23         (MoleculeCreateMicelle) \
    2423        (MoleculeSuspendInWater) \
    2524        (MoleculeFillWithMolecule) \

  • src/Actions/Makefile.am

    rcb7676 r4187a7  
    212212  Actions/MoleculeAction/ChangeNameAction.cpp \
    213213  Actions/MoleculeAction/CopyAction.cpp \
    214   Actions/MoleculeAction/CreateMicelleAction.cpp \
    215214  Actions/MoleculeAction/FillWithMoleculeAction.cpp \
    216215  Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp \
    … …  
    229228  Actions/MoleculeAction/ChangeNameAction.hpp \
    230229  Actions/MoleculeAction/CopyAction.hpp \
    231   Actions/MoleculeAction/CreateMicelleAction.hpp \
    232230  Actions/MoleculeAction/FillWithMoleculeAction.hpp \
    233231  Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp \
    … …  
    246244  Actions/MoleculeAction/ChangeNameAction.def \
    247245  Actions/MoleculeAction/CopyAction.def \
    248   Actions/MoleculeAction/CreateMicelleAction.def \
    249246  Actions/MoleculeAction/FillWithMoleculeAction.def \
    250247  Actions/MoleculeAction/FillVoidWithMoleculeAction.def \

  • tests/regression/Filling/testsuite-filling.at

    rcb7676 r4187a7  
    1313m4_include(Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at)
    1414
     15# create micelle by filling a spherical surface
     16m4_include([Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at])
     17
    1518# fill regular grid
    1619m4_include([Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at])
     20

  • tests/regression/Makefile.am

    rcb7676 r4187a7  
    6262        $(srcdir)/Filling/SuspendInWater/testsuite-suspend-in-water.at \
    6363        $(srcdir)/Filling/RegularGrid/testsuite-molecules-fill-regular-grid.at \
     64        $(srcdir)/Filling/SphericalSurface/testsuite-molecules-fill-spherical-surface.at \
    6465        $(srcdir)/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at \
    6566        $(srcdir)/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at \
     67        $(srcdir)/Filling/SuspendInWater/testsuite-suspend-in-water.at \
    6668        $(srcdir)/Fragmentation/testsuite-fragmentation.at \
    6769        $(srcdir)/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \
    … …  
    7577        $(srcdir)/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at \
    7678        $(srcdir)/Molecules/Copy/testsuite-molecules-copy-molecule.at \
    77         $(srcdir)/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at \
    7879        $(srcdir)/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at \
    7980        $(srcdir)/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at \

  • tests/regression/Molecules/testsuite-molecules.at

    rcb7676 r4187a7  
    1212# copy molecule
    1313m4_include([Molecules/Copy/testsuite-molecules-copy-molecule.at])
    14 
    15 # create micelle
    16 m4_include([Molecules/CreateMicelle/testsuite-molecules-create-micelle.at])
    1714
    1815# Storing adjacency info
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