Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
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        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
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        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
      
      
      
| Rev | Line |  | 
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| [03bb99] | 1 | /* | 
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|  | 2 | * SaveXyzAction.cpp | 
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|  | 3 | * | 
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|  | 4 | *  Created on: May 8, 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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| [03bb99] | 10 | #include "Actions/ParserAction/SaveXyzAction.hpp" | 
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|  | 11 | #include "Parser/XyzParser.hpp" | 
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|  | 12 |  | 
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|  | 13 | #include <iostream> | 
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|  | 14 | #include <string> | 
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|  | 15 |  | 
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|  | 16 | using namespace std; | 
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|  | 17 |  | 
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|  | 18 | #include "UIElements/UIFactory.hpp" | 
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|  | 19 | #include "UIElements/Dialog.hpp" | 
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| [97ebf8] | 20 | #include "Actions/MapOfActions.hpp" | 
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| [03bb99] | 21 |  | 
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|  | 22 | #include "atom.hpp" | 
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|  | 23 | #include "molecule.hpp" | 
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|  | 24 |  | 
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|  | 25 | /****** ParserSaveXyzAction *****/ | 
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|  | 26 |  | 
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|  | 27 | //// memento to remember the state when undoing | 
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|  | 28 | // | 
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|  | 29 | //class ParserSaveXyzState : public ActionState { | 
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|  | 30 | //public: | 
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|  | 31 | //  ParserSaveXyzState(molecule* _mol,std::string _lastName) : | 
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|  | 32 | //    mol(_mol), | 
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|  | 33 | //    lastName(_lastName) | 
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|  | 34 | //  {} | 
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|  | 35 | //  molecule* mol; | 
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|  | 36 | //  std::string lastName; | 
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|  | 37 | //}; | 
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|  | 38 |  | 
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| [ecb799] | 39 | const char ParserSaveXyzAction::NAME[] = "SaveXyz"; | 
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| [03bb99] | 40 |  | 
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|  | 41 | ParserSaveXyzAction::ParserSaveXyzAction() : | 
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|  | 42 | Action(NAME) | 
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|  | 43 | {} | 
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|  | 44 |  | 
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|  | 45 | ParserSaveXyzAction::~ParserSaveXyzAction() | 
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|  | 46 | {} | 
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|  | 47 |  | 
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|  | 48 | Action::state_ptr ParserSaveXyzAction::performCall() { | 
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|  | 49 | string filename; | 
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|  | 50 | XyzParser parser; | 
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|  | 51 | Dialog *dialog = UIFactory::getInstance().makeDialog(); | 
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|  | 52 |  | 
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|  | 53 | dialog->queryString("filename",&filename, "Filename of the xyz file"); | 
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|  | 54 |  | 
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|  | 55 | if(dialog->display()) { | 
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|  | 56 | // store xyz file | 
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|  | 57 | ofstream output; | 
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|  | 58 | output.open(filename.c_str()); | 
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|  | 59 | if (!output.fail()) | 
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|  | 60 | parser.save(&output); | 
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|  | 61 | output.close(); | 
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|  | 62 | } | 
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|  | 63 | delete dialog; | 
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|  | 64 | return Action::failure; | 
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|  | 65 | } | 
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|  | 66 |  | 
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| [808fd3] | 67 | Action::state_ptr ParserSaveXyzAction::performUndo(Action::state_ptr _state) { | 
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| [03bb99] | 68 | //  ParserSaveXyzState *state = assert_cast<ParserSaveXyzState*>(_state.get()); | 
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| [808fd3] | 69 |  | 
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|  | 70 | return Action::failure; | 
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| [03bb99] | 71 | //  string newName = state->mol->getName(); | 
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|  | 72 | //  state->mol->setName(state->lastName); | 
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|  | 73 | // | 
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|  | 74 | //  return Action::state_ptr(new ParserSaveXyzState(state->mol,newName)); | 
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| [808fd3] | 75 | } | 
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|  | 76 |  | 
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|  | 77 | Action::state_ptr ParserSaveXyzAction::performRedo(Action::state_ptr _state){ | 
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|  | 78 | return Action::failure; | 
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| [03bb99] | 79 | //  // Undo and redo have to do the same for this action | 
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|  | 80 | //  return performUndo(_state); | 
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| [808fd3] | 81 | } | 
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| [03bb99] | 82 |  | 
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|  | 83 | bool ParserSaveXyzAction::canUndo() { | 
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|  | 84 | return false; | 
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|  | 85 | } | 
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|  | 86 |  | 
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|  | 87 | bool ParserSaveXyzAction::shouldUndo() { | 
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|  | 88 | return false; | 
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|  | 89 | } | 
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|  | 90 |  | 
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|  | 91 | const string ParserSaveXyzAction::getName() { | 
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|  | 92 | return NAME; | 
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|  | 93 | } | 
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