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 51c3e4 was             bcf653, checked in by Frederik Heber <heber@…>, 15 years ago | 
        
          | 
Added copyright note to each .cpp file and an extensive one to builder.cpp.
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.9 KB | 
      
      
| Rev | Line |  | 
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| [bcf653] | 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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| [b2cfdb] | 8 | /* | 
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|  | 9 | * ManipulateAtomsProcess.cpp | 
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|  | 10 | * | 
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|  | 11 | *  Created on: Feb 18, 2010 | 
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|  | 12 | *      Author: crueger | 
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|  | 13 | */ | 
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|  | 14 |  | 
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| [bf3817] | 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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| [112b09] | 20 | #include "Helpers/MemDebug.hpp" | 
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|  | 21 |  | 
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| [b2cfdb] | 22 | #include "ManipulateAtomsProcess.hpp" | 
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|  | 23 |  | 
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|  | 24 | #include <iostream> | 
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|  | 25 |  | 
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| [6e97e5] | 26 | #include "World.hpp" | 
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| [67e2b3] | 27 | #include "Helpers/Assert.hpp" | 
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| [6e97e5] | 28 |  | 
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| [b2cfdb] | 29 | using namespace std; | 
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|  | 30 |  | 
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|  | 31 | ManipulateAtomsProcess::ManipulateAtomsProcess(boost::function<void(atom*)> _operation, AtomDescriptor _descr, | 
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|  | 32 | std::string _name,bool _doRegister) : | 
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| [24a5e0] | 33 | Process(0,_name,_doRegister), | 
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| [b2cfdb] | 34 | descr(_descr), | 
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| [24a5e0] | 35 | operation(_operation) | 
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| [b2cfdb] | 36 | {} | 
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|  | 37 |  | 
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|  | 38 | ManipulateAtomsProcess::~ManipulateAtomsProcess() | 
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|  | 39 | {} | 
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|  | 40 |  | 
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| [047878] | 41 | Dialog* ManipulateAtomsProcess::fillDialog(Dialog *dialog){ | 
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|  | 42 | ASSERT(dialog,"No Dialog given when filling action dialog"); | 
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|  | 43 | return dialog; | 
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| [80951de] | 44 | } | 
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|  | 45 |  | 
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| [5b0b98] | 46 | Action::state_ptr ManipulateAtomsProcess::performCall(){ | 
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| [23b547] | 47 | World::getInstance().doManipulate(this); | 
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| [67e2b3] | 48 | return Action::success; | 
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| [b2cfdb] | 49 | } | 
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|  | 50 |  | 
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| [5b0b98] | 51 | Action::state_ptr ManipulateAtomsProcess::performUndo(Action::state_ptr){ | 
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| [67e2b3] | 52 | ASSERT(0,"Undo called for a ManipulateAtomsProcess"); | 
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|  | 53 | return Action::success; | 
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|  | 54 | } | 
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| [b2cfdb] | 55 |  | 
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| [5b0b98] | 56 | Action::state_ptr ManipulateAtomsProcess::performRedo(Action::state_ptr){ | 
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| [67e2b3] | 57 | ASSERT(0,"Redo called for a ManipulateAtomsProcess"); | 
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|  | 58 | return Action::success; | 
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| [b2cfdb] | 59 | } | 
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|  | 60 |  | 
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|  | 61 | bool ManipulateAtomsProcess::canUndo(){ | 
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|  | 62 | return false; | 
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|  | 63 | } | 
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| [afb47f] | 64 |  | 
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| [67e2b3] | 65 | bool ManipulateAtomsProcess::shouldUndo(){ | 
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|  | 66 | return true; | 
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|  | 67 | } | 
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|  | 68 |  | 
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| [afb47f] | 69 | void ManipulateAtomsProcess::doManipulate(World *world){ | 
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|  | 70 | setMaxSteps(world->numAtoms()); | 
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|  | 71 | start(); | 
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| [fa0b18] | 72 | for(World::internal_AtomIterator | 
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|  | 73 | iter=world->getAtomIter_internal(descr); | 
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|  | 74 | iter!=world->atomEnd_internal(); | 
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|  | 75 | ++iter){ | 
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|  | 76 |  | 
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| [afb47f] | 77 | setCurrStep(iter.getCount()); | 
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|  | 78 | operation(*iter); | 
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|  | 79 | } | 
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|  | 80 | stop(); | 
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|  | 81 | } | 
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