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 52cac0 was             be21fa, checked in by Frederik Heber <heber@…>, 14 years ago | 
        
          | 
Moved getParametersfromValueStorage() call from each single Action into base class Action::call().
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            2.0 KB | 
      
      
| Rev | Line |  | 
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| [c449d9] | 1 | /* | 
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|  | 2 | * Project: MoleCuilder | 
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|  | 3 | * Description: creates and alters molecular systems | 
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| [0aa122] | 4 | * Copyright (C)  2010-2012 University of Bonn. All rights reserved. | 
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| [c449d9] | 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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| [d4a44c] | 9 | * CreateAdjacencyAction.cpp | 
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| [c449d9] | 10 | * | 
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|  | 11 | *  Created on: May 9, 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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| [ad011c] | 20 | #include "CodePatterns/MemDebug.hpp" | 
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| [c449d9] | 21 |  | 
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| [ad011c] | 22 | #include "CodePatterns/Log.hpp" | 
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| [fa9d1d] | 23 |  | 
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|  | 24 | #include "Descriptors/AtomSelectionDescriptor.hpp" | 
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| [129204] | 25 | #include "Graph/BondGraph.hpp" | 
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| [c449d9] | 26 | #include "molecule.hpp" | 
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|  | 27 | #include "World.hpp" | 
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|  | 28 |  | 
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|  | 29 | #include <iostream> | 
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| [34c43a] | 30 | #include <list> | 
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| [c449d9] | 31 | #include <string> | 
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|  | 32 |  | 
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| [d09093] | 33 | #include "Actions/GraphAction/CreateAdjacencyAction.hpp" | 
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| [c449d9] | 34 |  | 
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| [ce7fdc] | 35 | using namespace MoleCuilder; | 
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|  | 36 |  | 
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| [c449d9] | 37 | // and construct the stuff | 
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| [d4a44c] | 38 | #include "CreateAdjacencyAction.def" | 
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| [c449d9] | 39 | #include "Action_impl_pre.hpp" | 
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|  | 40 | /** =========== define the function ====================== */ | 
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| [d09093] | 41 | Action::state_ptr GraphCreateAdjacencyAction::performCall() { | 
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| [f71baf] | 42 | BondGraph *BG = World::getInstance().getBondGraph(); | 
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| [d09093] | 43 | ASSERT(BG != NULL, "GraphCreateAdjacencyAction: BondGraph is NULL."); | 
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| [fa9d1d] | 44 |  | 
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|  | 45 | World::AtomComposite Set = World::getInstance().getAllAtoms(AtomsBySelection()); | 
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|  | 46 | BG->CreateAdjacency(Set); | 
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|  | 47 |  | 
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|  | 48 | size_t BondCount = 0; | 
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|  | 49 | std::vector<molecule *> molecules = World::getInstance().getAllMolecules(); | 
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|  | 50 | for (std::vector<molecule *>::const_iterator iter = molecules.begin(); | 
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|  | 51 | iter != molecules.end(); ++iter) | 
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|  | 52 | BondCount += (*iter)->getBondCount(); | 
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|  | 53 | LOG(0, "STATUS: Recognized " << BondCount << " bonds."); | 
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| [c449d9] | 54 |  | 
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|  | 55 | return Action::success; | 
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|  | 56 | } | 
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|  | 57 |  | 
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| [d09093] | 58 | Action::state_ptr GraphCreateAdjacencyAction::performUndo(Action::state_ptr _state) { | 
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|  | 59 | //  GraphCreateAdjacencyState *state = assert_cast<GraphCreateAdjacencyState*>(_state.get()); | 
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| [c449d9] | 60 |  | 
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|  | 61 | return Action::success; | 
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|  | 62 | } | 
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|  | 63 |  | 
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| [d09093] | 64 | Action::state_ptr GraphCreateAdjacencyAction::performRedo(Action::state_ptr _state){ | 
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| [c449d9] | 65 | return Action::success; | 
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|  | 66 | } | 
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|  | 67 |  | 
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| [d09093] | 68 | bool GraphCreateAdjacencyAction::canUndo() { | 
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| [c449d9] | 69 | return false; | 
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|  | 70 | } | 
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|  | 71 |  | 
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| [d09093] | 72 | bool GraphCreateAdjacencyAction::shouldUndo() { | 
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| [c449d9] | 73 | return false; | 
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|  | 74 | } | 
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|  | 75 | /** =========== end of function ====================== */ | 
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