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
        Candidate_v1.7.0
        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 5d880e was             e6317b, checked in by Tillmann Crueger <crueger@…>, 15 years ago | 
        
          | 
Broken: Merge commit 'Gitosis/stable' into stable
 
Conflicts:
 
molecuilder/src/Actions/AnalysisAction/PairCorrelationToPointAction.cppmolecuilder/src/Actions/AnalysisAction/PairCorrelationToSurfaceAction.cpp
 molecuilder/src/Makefile.am
 
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 set to                 100644 | 
        
          | File size:
            1.8 KB | 
      
      
| Rev | Line |  | 
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| [97ebf8] | 1 | /* | 
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|  | 2 | * PrincipalAxisSystemAction.cpp | 
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|  | 3 | * | 
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|  | 4 | *  Created on: May 12, 2010 | 
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|  | 5 | *      Author: heber | 
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|  | 6 | */ | 
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|  | 7 |  | 
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| [112b09] | 8 | #include "Helpers/MemDebug.hpp" | 
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|  | 9 |  | 
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| [97ebf8] | 10 | #include "Actions/AnalysisAction/PrincipalAxisSystemAction.hpp" | 
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|  | 11 | #include "molecule.hpp" | 
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|  | 12 | #include "log.hpp" | 
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|  | 13 | #include "verbose.hpp" | 
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|  | 14 |  | 
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|  | 15 | #include <iostream> | 
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|  | 16 | #include <string> | 
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|  | 17 |  | 
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|  | 18 | using namespace std; | 
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|  | 19 |  | 
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|  | 20 | #include "UIElements/UIFactory.hpp" | 
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|  | 21 | #include "UIElements/Dialog.hpp" | 
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|  | 22 | #include "Actions/MapOfActions.hpp" | 
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|  | 23 |  | 
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|  | 24 | const char AnalysisPrincipalAxisSystemAction::NAME[] = "principal-axis-system"; | 
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|  | 25 |  | 
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|  | 26 | AnalysisPrincipalAxisSystemAction::AnalysisPrincipalAxisSystemAction() : | 
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|  | 27 | Action(NAME) | 
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|  | 28 | {} | 
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|  | 29 |  | 
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|  | 30 | AnalysisPrincipalAxisSystemAction::~AnalysisPrincipalAxisSystemAction() | 
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|  | 31 | {} | 
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|  | 32 |  | 
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|  | 33 | Action::state_ptr AnalysisPrincipalAxisSystemAction::performCall() { | 
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|  | 34 | Dialog *dialog = UIFactory::getInstance().makeDialog(); | 
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|  | 35 | molecule *mol = NULL; | 
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|  | 36 |  | 
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|  | 37 | dialog->queryMolecule(NAME, &mol, MapOfActions::getInstance().getDescription(NAME)); | 
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|  | 38 |  | 
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|  | 39 | if(dialog->display()) { | 
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|  | 40 | DoLog(0) && (Log() << Verbose(0) << "Evaluating prinicipal axis." << endl); | 
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|  | 41 | mol->PrincipalAxisSystem(false); | 
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|  | 42 | delete dialog; | 
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|  | 43 | return Action::success; | 
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|  | 44 | } else { | 
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|  | 45 | delete dialog; | 
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|  | 46 | return Action::failure; | 
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|  | 47 | } | 
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|  | 48 | } | 
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|  | 49 |  | 
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|  | 50 | Action::state_ptr AnalysisPrincipalAxisSystemAction::performUndo(Action::state_ptr _state) { | 
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|  | 51 | //  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get()); | 
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|  | 52 |  | 
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|  | 53 | return Action::failure; | 
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|  | 54 | //  string newName = state->mol->getName(); | 
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|  | 55 | //  state->mol->setName(state->lastName); | 
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|  | 56 | // | 
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|  | 57 | //  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName)); | 
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|  | 58 | } | 
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|  | 59 |  | 
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|  | 60 | Action::state_ptr AnalysisPrincipalAxisSystemAction::performRedo(Action::state_ptr _state){ | 
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|  | 61 | return Action::failure; | 
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|  | 62 | } | 
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|  | 63 |  | 
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|  | 64 | bool AnalysisPrincipalAxisSystemAction::canUndo() { | 
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|  | 65 | return false; | 
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|  | 66 | } | 
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|  | 67 |  | 
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|  | 68 | bool AnalysisPrincipalAxisSystemAction::shouldUndo() { | 
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|  | 69 | return false; | 
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|  | 70 | } | 
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|  | 71 |  | 
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|  | 72 | const string AnalysisPrincipalAxisSystemAction::getName() { | 
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|  | 73 | return NAME; | 
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|  | 74 | } | 
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