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 6f68d6 was             ad011c, checked in by Frederik Heber <heber@…>, 15 years ago           | 
        
        
          | 
             
CodePatterns places all includes now in subfolder CodePatterns/. 
 
- change all includes accordingly.
 - this was necessary as Helpers and Patterns are not very distinctive names
for include folders. Already now, we had a conflict between Helpers from
CodePatterns and Helpers from this project.
 - changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  
           | 
        
        
          
            
              - 
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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| [ad011c] | 20 | #include "CodePatterns/MemDebug.hpp"
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| [112b09] | 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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| [ad011c] | 27 | #include "CodePatterns/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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| [e4afb4] | 31 | ManipulateAtomsProcess::ManipulateAtomsProcess(
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 | 32 |     boost::function<void(atom*)> _operation,
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 | 33 |     AtomDescriptor _descr,
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 | 34 |     const ActionTraits &_trait,
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 | 35 |     bool _doRegister) :
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 | 36 |   Process(0,_trait,_doRegister),
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| [b2cfdb] | 37 |   descr(_descr),
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| [24a5e0] | 38 |   operation(_operation)
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| [b2cfdb] | 39 | {}
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 | 40 | 
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 | 41 | ManipulateAtomsProcess::~ManipulateAtomsProcess()
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 | 42 | {}
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 | 43 | 
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| [0b2ce9] | 44 | void ManipulateAtomsProcess::getParametersfromValueStorage()
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 | 45 | {};
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 | 46 | 
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| [047878] | 47 | Dialog* ManipulateAtomsProcess::fillDialog(Dialog *dialog){
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 | 48 |   ASSERT(dialog,"No Dialog given when filling action dialog");
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 | 49 |   return dialog;
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| [80951de] | 50 | }
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 | 51 | 
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| [5b0b98] | 52 | Action::state_ptr ManipulateAtomsProcess::performCall(){
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| [23b547] | 53 |   World::getInstance().doManipulate(this);
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| [67e2b3] | 54 |   return Action::success;
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| [b2cfdb] | 55 | }
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 | 56 | 
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| [5b0b98] | 57 | Action::state_ptr ManipulateAtomsProcess::performUndo(Action::state_ptr){
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| [67e2b3] | 58 |   ASSERT(0,"Undo called for a ManipulateAtomsProcess");
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 | 59 |   return Action::success;
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 | 60 | }
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| [b2cfdb] | 61 | 
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| [5b0b98] | 62 | Action::state_ptr ManipulateAtomsProcess::performRedo(Action::state_ptr){
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| [67e2b3] | 63 |   ASSERT(0,"Redo called for a ManipulateAtomsProcess");
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 | 64 |   return Action::success;
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| [b2cfdb] | 65 | }
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 | 66 | 
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 | 67 | bool ManipulateAtomsProcess::canUndo(){
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 | 68 |   return false;
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 | 69 | }
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| [afb47f] | 70 | 
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| [67e2b3] | 71 | bool ManipulateAtomsProcess::shouldUndo(){
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 | 72 |   return true;
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 | 73 | }
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 | 74 | 
 | 
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| [afb47f] | 75 | void ManipulateAtomsProcess::doManipulate(World *world){
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 | 76 |   setMaxSteps(world->numAtoms());
 | 
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 | 77 |   start();
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| [fa0b18] | 78 |   for(World::internal_AtomIterator
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 | 79 |       iter=world->getAtomIter_internal(descr);
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 | 80 |       iter!=world->atomEnd_internal();
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 | 81 |       ++iter){
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 | 82 | 
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| [afb47f] | 83 |     setCurrStep(iter.getCount());
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 | 84 |     operation(*iter);
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 | 85 |   }
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 | 86 |   stop();
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 | 87 | }
 | 
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