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 402f2c was             6f0841, checked in by Frederik Heber <heber@…>, 14 years ago           | 
        
        
          | 
             
Shifted all modules related to atoms into own subfolder src/Atom/ 
 
- also created own convenience library for this. This makes unit testing on
list containing TesselPoint or atom a lot easier.
 - shifted TesselPoint to src/Atom from src/Tesselation and adapted include's.
  
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            File size:
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| Rev | Line |   | 
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| [8df74d] | 1 | /*
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 | 2 |  * Project: MoleCuilder
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 | 3 |  * Description: creates and alters molecular systems
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| [d103d3] | 4 |  * Copyright (C)  2010-2011 University of Bonn. All rights reserved.
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| [8df74d] | 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 |  * AtomQtQuery.cpp
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 | 10 |  *
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 | 11 |  *  Created on: Oct 25, 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 <Qt/qboxlayout.h>
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 | 21 | #include <Qt/qcombobox.h>
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 | 22 | #include <Qt/qlabel.h>
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 | 23 | 
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| [ad011c] | 24 | #include "CodePatterns/MemDebug.hpp"
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| [8df74d] | 25 | 
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| [308aa4] | 26 | #include "UIElements/Qt4/Query/QtQuery.hpp"
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| [a5ddf0] | 27 | #include "UIElements/Qt4/Pipe/AtomQtQueryPipe.hpp"
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| [8df74d] | 28 | 
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| [6f0841] | 29 | #include "Atom/atom.hpp"
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| [8df74d] | 30 | #include "World.hpp"
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 | 31 | 
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 | 32 | QtDialog::AtomQtQuery::AtomQtQuery(string _title,QBoxLayout *_parent,QtDialog *_dialog) :
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 | 33 |     Dialog::AtomQuery(_title),
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 | 34 |     parent(_parent)
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 | 35 | {
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 | 36 |   thisLayout = new QHBoxLayout();
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 | 37 |   titleLabel = new QLabel(QString(getTitle().c_str()));
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 | 38 |   inputBox = new QComboBox();
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 | 39 |   inputBox->insertItem(-1, QString("no atom"));
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 | 40 |   std::vector<atom *> atoms = World::getInstance().getAllAtoms();
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 | 41 |   for (std::vector<atom *>::const_iterator iter = atoms.begin(); iter != atoms.end(); ++iter)
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 | 42 |     inputBox->insertItem((*iter)->getNr(),QString::fromStdString((*iter)->getName()));
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 | 43 | 
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 | 44 |   parent->addLayout(thisLayout);
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 | 45 |   thisLayout->addWidget(titleLabel);
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 | 46 |   thisLayout->addWidget(inputBox);
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 | 47 | 
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 | 48 |   pipe = new AtomQtQueryPipe(&tmp,_dialog, inputBox);
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 | 49 |   pipe->update(inputBox->currentIndex());
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 | 50 |   connect(inputBox,SIGNAL(currentIndexChanged(int)),pipe,SLOT(update(int)));
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 | 51 | }
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 | 52 | 
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 | 53 | QtDialog::AtomQtQuery::~AtomQtQuery()
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 | 54 | {
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 | 55 |   delete pipe;
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 | 56 | }
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 | 57 | 
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 | 58 | bool QtDialog::AtomQtQuery::handle() {
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 | 59 |   return true;
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 | 60 | }
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 | 61 | 
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 | 62 | 
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