Changeset 004d5c for src/Actions


Ignore:
Timestamp:
Jul 10, 2012, 3:41:00 PM (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:
5ffa05
Parents:
c1d78c
git-author:
Frederik Heber <heber@…> (07/09/12 15:04:43)
git-committer:
Frederik Heber <heber@…> (07/10/12 15:41:00)
Message:

Removed JobMarket as it is now in its own repository.

  • added ax_jobmarket.m4.
  • added check to configure.ac
  • Removed libraries libJobMarket... in Makefile.am's, replaced by JobMarket_..._LIBS.
  • changed some includes that now required JobMarket/ prefix.

Larger change to get JobMarket including its tests out of MoleCuilder:

  • configure has new enable-switch for JobMarket. Only then, we tests for its presence and usability (and also for boost::asio).
  • I do not know how to check for AM_CONDITIONAL or config.h values properly in a shell. Hence, I moved all regression tests dealing with the JobMarket into their own folder tests/JobMarket with depends on CONDJOBMARKET whether its included or not, similar to tests/Python.
  • TESTFIX: regression tests moved to tests/JobMarket have their paths changed.
  • FragmentationAutomationAction is now conditionally compiled in as well.
  • some Makefile.am's changed because we now have JobMarket_CFLAGS and _LIBS similar CodePatterns.
  • We use boost::preprocessor to add it dependently on HAVE_JOBMARKET to src/Actions/GlobalListOfActions.
  • TESTFIX: The former required a small change to CodeChecks test testsuite-globallistofactions_hpp as we can check no longer for the action name within brackets there.
  • FIX: I removed some unnecessary includes (defs.hpp) from MPQCCommandJob...hpp into the .cpp files.
Location:
src/Actions
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    rc1d78c r004d5c  
    1414#endif
    1515
     16#include <boost/preprocessor/seq/push_back.hpp>
     17
     18// this is global list of actions valid for all cases
     19#define GLOBALLISTOFACTIONS_initial \
     20  (Redo) \
     21  (GraphSubgraphDissection) \
     22  (GraphCreateAdjacency) \
     23  (GraphDepthFirstSearch) \
     24  (MoleculeSaveTemperature) \
     25  (MoleculeCopy) \
     26  (MoleculeSuspendInWater) \
     27  (MoleculeFillWithMolecule) \
     28  (MoleculeRotateToPrincipalAxisSystem) \
     29  (MoleculeSaveAdjacency) \
     30  (MoleculeFillVoidWithMolecule) \
     31  (MoleculeVerletIntegration) \
     32  (MoleculeChangeName) \
     33  (MoleculeRotateAroundSelfByAngle) \
     34  (MoleculeSaveSelectedMolecules) \
     35  (MoleculeSaveBonds) \
     36  (MoleculeLinearInterpolationofTrajectories) \
     37  (MoleculeLoad) \
     38  (MoleculeBondFile) \
     39  (TesselationNonConvexEnvelope) \
     40  (TesselationConvexEnvelope) \
     41  (CommandElementDb) \
     42  (CommandVerbose) \
     43  (CommandWarranty) \
     44  (CommandVersion) \
     45  (CommandHelp) \
     46  (CommandBondLengthTable) \
     47  (CommandFastParsing) \
     48  (ParserSetTremoloAtomdata) \
     49  (ParserParseTremoloPotentials) \
     50  (ParserSaveSelectedAtomsAsExtTypes) \
     51  (ParserSetParserParameters) \
     52  (ParserSetOutputFormats) \
     53  (AnalysisCalculateBoundingBox) \
     54  (AnalysisCalculateCellVolume) \
     55  (AnalysisCalculateMolarMass) \
     56  (AnalysisDipoleAngularCorrelation) \
     57  (AnalysisDipoleCorrelation) \
     58  (AnalysisPairCorrelation) \
     59  (AnalysisPointCorrelation) \
     60  (AnalysisSurfaceCorrelation) \
     61  (AnalysisMolecularVolume) \
     62  (AnalysisPrincipalAxisSystem) \
     63  (CommandSetRandomNumbersEngine) \
     64  (CommandSetRandomNumbersDistribution) \
     65  (Undo) \
     66  (AtomSaveSelectedAtoms) \
     67  (AtomRotateAroundOriginByAngle) \
     68  (AtomChangeElement) \
     69  (AtomRemove) \
     70  (AtomTranslate) \
     71  (AtomAdd) \
     72  (WorldCenterInBox) \
     73  (WorldRepeatBox) \
     74  (WorldChangeBox) \
     75  (WorldCenterOnEdge) \
     76  (WorldSetWorldTime) \
     77  (WorldSetBoundaryConditions) \
     78  (WorldOutput) \
     79  (WorldSetDefaultName) \
     80  (WorldScaleBox) \
     81  (WorldAddEmptyBoundary) \
     82  (WorldBoundInBox) \
     83  (WorldInput) \
     84  (SelectionNotMoleculeOfAtom) \
     85  (SelectionNotAllMolecules) \
     86  (SelectionNotMoleculeById) \
     87  (SelectionMoleculeByOrder) \
     88  (SelectionMoleculeOfAtom) \
     89  (SelectionNotMoleculeByOrder) \
     90  (SelectionMoleculeByName) \
     91  (SelectionMoleculeById) \
     92  (SelectionAllMolecules) \
     93  (SelectionClearAllMolecules) \
     94  (SelectionInvertMolecules) \
     95  (SelectionMoleculeByFormula) \
     96  (SelectionNotMoleculeByFormula) \
     97  (SelectionNotMoleculeByName) \
     98  (SelectionNotAtomById) \
     99  (SelectionNotAtomByOrder) \
     100  (SelectionAllAtomsInsideCuboid) \
     101  (SelectionAllAtoms) \
     102  (SelectionClearAllAtoms) \
     103  (SelectionInvertAtoms) \
     104  (SelectionNotAllAtoms) \
     105  (SelectionNotAtomByElement) \
     106  (SelectionAllAtomsInsideSphere) \
     107  (SelectionAllAtomsOfMolecule) \
     108  (SelectionNotAllAtomsInsideSphere) \
     109  (SelectionAtomByElement) \
     110  (SelectionNotAllAtomsOfMolecule) \
     111  (SelectionNotAllAtomsInsideCuboid) \
     112  (SelectionAtomById) \
     113  (SelectionAtomByOrder) \
     114  (FragmentationFragmentation) \
     115  (FillRegularGrid) \
     116  (FillSphericalSurface)
     117
     118// we need to append the automation action in case we have the JobMarket
     119#ifdef HAVE_JOBMARKET
    16120#define GLOBALLISTOFACTIONS \
    17         (Redo) \
    18         (GraphSubgraphDissection) \
    19         (GraphCreateAdjacency) \
    20         (GraphDepthFirstSearch) \
    21         (MoleculeSaveTemperature) \
    22         (MoleculeCopy) \
    23         (MoleculeSuspendInWater) \
    24         (MoleculeFillWithMolecule) \
    25         (MoleculeRotateToPrincipalAxisSystem) \
    26         (MoleculeSaveAdjacency) \
    27         (MoleculeFillVoidWithMolecule) \
    28         (MoleculeVerletIntegration) \
    29         (MoleculeChangeName) \
    30         (MoleculeRotateAroundSelfByAngle) \
    31         (MoleculeSaveSelectedMolecules) \
    32         (MoleculeSaveBonds) \
    33         (MoleculeLinearInterpolationofTrajectories) \
    34         (MoleculeLoad) \
    35         (MoleculeBondFile) \
    36         (TesselationNonConvexEnvelope) \
    37         (TesselationConvexEnvelope) \
    38         (CommandElementDb) \
    39         (CommandVerbose) \
    40         (CommandWarranty) \
    41         (CommandVersion) \
    42         (CommandHelp) \
    43         (CommandBondLengthTable) \
    44         (CommandFastParsing) \
    45         (ParserSetTremoloAtomdata) \
    46         (ParserParseTremoloPotentials) \
    47         (ParserSaveSelectedAtomsAsExtTypes) \
    48         (ParserSetParserParameters) \
    49         (ParserSetOutputFormats) \
    50         (AnalysisCalculateBoundingBox) \
    51         (AnalysisCalculateCellVolume) \
    52         (AnalysisCalculateMolarMass) \
    53         (AnalysisDipoleAngularCorrelation) \
    54         (AnalysisDipoleCorrelation) \
    55         (AnalysisPairCorrelation) \
    56         (AnalysisPointCorrelation) \
    57         (AnalysisSurfaceCorrelation) \
    58         (AnalysisMolecularVolume) \
    59         (AnalysisPrincipalAxisSystem) \
    60         (CommandSetRandomNumbersEngine) \
    61         (CommandSetRandomNumbersDistribution) \
    62         (Undo) \
    63         (AtomSaveSelectedAtoms) \
    64         (AtomRotateAroundOriginByAngle) \
    65         (AtomChangeElement) \
    66         (AtomRemove) \
    67         (AtomTranslate) \
    68         (AtomAdd) \
    69         (WorldCenterInBox) \
    70         (WorldRepeatBox) \
    71         (WorldChangeBox) \
    72         (WorldCenterOnEdge) \
    73         (WorldSetWorldTime) \
    74         (WorldSetBoundaryConditions) \
    75         (WorldOutput) \
    76         (WorldSetDefaultName) \
    77         (WorldScaleBox) \
    78         (WorldAddEmptyBoundary) \
    79         (WorldBoundInBox) \
    80         (WorldInput) \
    81         (SelectionNotMoleculeOfAtom) \
    82         (SelectionNotAllMolecules) \
    83         (SelectionNotMoleculeById) \
    84         (SelectionMoleculeByOrder) \
    85         (SelectionMoleculeOfAtom) \
    86         (SelectionNotMoleculeByOrder) \
    87         (SelectionMoleculeByName) \
    88         (SelectionMoleculeById) \
    89         (SelectionAllMolecules) \
    90         (SelectionClearAllMolecules) \
    91   (SelectionInvertMolecules) \
    92         (SelectionMoleculeByFormula) \
    93         (SelectionNotMoleculeByFormula) \
    94         (SelectionNotMoleculeByName) \
    95         (SelectionNotAtomById) \
    96         (SelectionNotAtomByOrder) \
    97         (SelectionAllAtomsInsideCuboid) \
    98         (SelectionAllAtoms) \
    99         (SelectionClearAllAtoms) \
    100   (SelectionInvertAtoms) \
    101         (SelectionNotAllAtoms) \
    102         (SelectionNotAtomByElement) \
    103         (SelectionAllAtomsInsideSphere) \
    104         (SelectionAllAtomsOfMolecule) \
    105         (SelectionNotAllAtomsInsideSphere) \
    106         (SelectionAtomByElement) \
    107         (SelectionNotAllAtomsOfMolecule) \
    108         (SelectionNotAllAtomsInsideCuboid) \
    109         (SelectionAtomById) \
    110         (SelectionAtomByOrder) \
    111         (FragmentationFragmentation) \
    112   (FragmentationFragmentationAutomation) \
    113         (FillRegularGrid) \
    114         (FillSphericalSurface)
     121    BOOST_PP_SEQ_PUSH_BACK( \
     122        GLOBALLISTOFACTIONS_initial, \
     123        FragmentationFragmentationAutomation \
     124      )
     125#else
     126#define GLOBALLISTOFACTIONS \
     127    GLOBALLISTOFACTIONS_initial
     128#endif /* HAVE_JOBMARKET */
    115129
    116130#endif /* GLOBALLISTOFACTIONS_HPP_ */

  • src/Actions/Makefile.am

    rc1d78c r004d5c  
    191191
    192192FRAGMENTATIONACTIONSOURCE = \
    193   Actions/FragmentationAction/FragmentationAction.cpp \
     193  Actions/FragmentationAction/FragmentationAction.cpp
     194FRAGMENTATIONACTIONHEADER = \
     195  Actions/FragmentationAction/FragmentationAction.hpp
     196FRAGMENTATIONACTIONDEFS = \
     197  Actions/FragmentationAction/FragmentationAction.def
     198
     199if CONDJOBMARKET
     200FRAGMENTATIONACTIONSOURCE += \
    194201  Actions/FragmentationAction/FragmentationAutomationAction.cpp
    195 FRAGMENTATIONACTIONHEADER = \
    196   Actions/FragmentationAction/FragmentationAction.hpp \
     202FRAGMENTATIONACTIONHEADER += \
    197203  Actions/FragmentationAction/FragmentationAutomationAction.hpp
    198 FRAGMENTATIONACTIONDEFS = \
    199   Actions/FragmentationAction/FragmentationAction.def \
     204FRAGMENTATIONACTIONDEFS += \
    200205  Actions/FragmentationAction/FragmentationAutomationAction.def
     206endif
    201207
    202208GRAPHACTIONSOURCE = \
    … …  
    457463        libMolecuilderActionPrototypes.la
    458464#       libMolecuilderActionPython.la
     465libMolecuilderActionPrototypes_la_CPPFLAGS = $(AM_CPPFLAGS)
     466if CONDJOBMARKET
     467libMolecuilderActionPrototypes_la_CPPFLAGS += $(JobMarket_CFLAGS)
     468endif
    459469libMolecuilderActions_la_includedir = $(includedir)/MoleCuilder/Actions/
    460470libMolecuilderActionPrototypes_la_includedir = $(includedir)/MoleCuilder/Actions/
Note: See TracChangeset for help on using the changeset viewer.