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 7230be was             1fd675, checked in by Frederik Heber <heber@…>, 15 years ago | 
        
          | 
All Actions are converted to the new macro framework.
 included all three values that have been used to create or convert the files
createdef.sh
createCpp.sh
createHeader.sh
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.8 KB | 
      
      
| Line |  | 
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| 1 | /* | 
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| 2 | * Project: MoleCuilder | 
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| 3 | * Description: creates and alters molecular systems | 
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| 4 | * Copyright (C)  2010 University of Bonn. All rights reserved. | 
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details. | 
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| 6 | */ | 
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| 7 |  | 
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| 8 | /* | 
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| 9 | * BoundInBoxAction.cpp | 
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| 10 | * | 
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| 11 | *  Created on: May 8, 2010 | 
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| 12 | *      Author: heber | 
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| 13 | */ | 
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| 14 |  | 
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| 15 | // include config.h | 
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| 16 | #ifdef HAVE_CONFIG_H | 
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| 17 | #include <config.h> | 
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| 18 | #endif | 
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| 19 |  | 
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| 20 | #include "Helpers/MemDebug.hpp" | 
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| 21 |  | 
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| 22 | #include "Helpers/Log.hpp" | 
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| 23 | #include "molecule.hpp" | 
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| 24 | #include "World.hpp" | 
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| 25 |  | 
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| 26 | #include <iostream> | 
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| 27 | #include <string> | 
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| 28 | #include <vector> | 
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| 29 |  | 
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| 30 | using namespace std; | 
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| 31 |  | 
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| 32 | #include "Actions/WorldAction/BoundInBoxAction.hpp" | 
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| 33 |  | 
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| 34 | // and construct the stuff | 
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| 35 | #include "BoundInBoxAction.def" | 
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| 36 | #include "Action_impl_pre.hpp" | 
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| 37 | /** =========== define the function ====================== */ | 
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| 38 | Action::state_ptr WorldBoundInBoxAction::performCall() { | 
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| 39 | // obtain information | 
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| 40 | getParametersfromValueStorage(); | 
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| 41 |  | 
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| 42 | // center | 
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| 43 | vector<molecule*> AllMolecules = World::getInstance().getAllMolecules(); | 
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| 44 | for (vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) { | 
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| 45 | (*MolRunner)->BoundInBox(); | 
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| 46 | } | 
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| 47 | return Action::success; | 
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| 48 | } | 
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| 49 |  | 
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| 50 | Action::state_ptr WorldBoundInBoxAction::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 WorldBoundInBoxAction::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 WorldBoundInBoxAction::canUndo() { | 
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| 65 | return false; | 
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| 66 | } | 
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| 67 |  | 
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| 68 | bool WorldBoundInBoxAction::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 WorldBoundInBoxAction::getName() { | 
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| 73 | return NAME; | 
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| 74 | } | 
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| 75 | /** =========== end of function ====================== */ | 
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