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 2f40c0e was             e6317b, checked in by Tillmann Crueger <crueger@…>, 15 years ago           | 
        
        
          | 
             
Broken: Merge commit 'Gitosis/stable' into stable 
 
Conflicts: 
 
molecuilder/src/Actions/AnalysisAction/PairCorrelationToPointAction.cpp 
molecuilder/src/Actions/AnalysisAction/PairCorrelationToSurfaceAction.cpp 
molecuilder/src/Makefile.am 
 
 
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            File size:
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| Rev | Line |   | 
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| [97ebf8] | 1 | /*
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 | 2 |  * SetGaussianBasisAction.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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| [97ebf8] | 10 | #include "Actions/WorldAction/SetGaussianBasisAction.hpp"
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 | 11 | #include "config.hpp"
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| [bdaacd] | 12 | #include "log.hpp"
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 | 13 | #include "verbose.hpp"
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| [97ebf8] | 14 | #include "World.hpp"
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 | 15 | 
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 | 16 | #include <iostream>
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 | 17 | #include <string>
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 | 18 | 
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 | 19 | using namespace std;
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 | 20 | 
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 | 21 | #include "UIElements/UIFactory.hpp"
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 | 22 | #include "UIElements/Dialog.hpp"
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 | 23 | #include "Actions/MapOfActions.hpp"
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 | 24 | 
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 | 25 | const char WorldSetGaussianBasisAction::NAME[] = "set-basis";
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 | 26 | 
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 | 27 | WorldSetGaussianBasisAction::WorldSetGaussianBasisAction() :
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 | 28 |   Action(NAME)
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 | 29 | {}
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 | 30 | 
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 | 31 | WorldSetGaussianBasisAction::~WorldSetGaussianBasisAction()
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 | 32 | {}
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 | 33 | 
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 | 34 | Action::state_ptr WorldSetGaussianBasisAction::performCall() {
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 | 35 |   Dialog *dialog = UIFactory::getInstance().makeDialog();
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| [bdaacd] | 36 |   config *configuration = World::getInstance().getConfig();
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 | 37 |   dialog->queryString(NAME, &(configuration->basis), MapOfActions::getInstance().getDescription(NAME));
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| [97ebf8] | 38 | 
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 | 39 |   if(dialog->display()) {
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| [bdaacd] | 40 |     DoLog(1) && (Log() << Verbose(1) << "Setting MPQC basis to " << configuration->basis << "." << endl);
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| [97ebf8] | 41 |     delete dialog;
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 | 42 |     return Action::success;
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 | 43 |   } else {
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 | 44 |     delete dialog;
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 | 45 |     return Action::failure;
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 | 46 |   }
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 | 47 | }
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 | 48 | 
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 | 49 | Action::state_ptr WorldSetGaussianBasisAction::performUndo(Action::state_ptr _state) {
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 | 50 | //  ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
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 | 51 | 
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 | 52 |   return Action::failure;
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 | 53 | //  string newName = state->mol->getName();
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 | 54 | //  state->mol->setName(state->lastName);
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 | 55 | //
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 | 56 | //  return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
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 | 57 | }
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 | 58 | 
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 | 59 | Action::state_ptr WorldSetGaussianBasisAction::performRedo(Action::state_ptr _state){
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 | 60 |   return Action::failure;
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 | 61 | }
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 | 62 | 
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 | 63 | bool WorldSetGaussianBasisAction::canUndo() {
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 | 64 |   return false;
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 | 65 | }
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 | 66 | 
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 | 67 | bool WorldSetGaussianBasisAction::shouldUndo() {
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 | 68 |   return false;
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 | 69 | }
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 | 70 | 
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 | 71 | const string WorldSetGaussianBasisAction::getName() {
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 | 72 |   return NAME;
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 | 73 | }
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