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
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
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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[0aa122] | 4 | * Copyright (C) 2010-2012 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 | * AtomsQtQueryPipe.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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[a5ddf0] | 20 | #include "UIElements/Qt4/Pipe/AtomsQtQueryPipe.hpp"
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[8df74d] | 21 | #include "UIElements/Qt4/QtDialog.hpp"
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| 22 |
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| 23 | #include <vector>
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| 24 |
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| 25 | #include <Qt/qlistwidget.h>
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| 26 |
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| 27 | #include "Descriptors/AtomIdDescriptor.hpp"
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[ad011c] | 28 | #include "CodePatterns/MemDebug.hpp"
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[8df74d] | 29 | #include "World.hpp"
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| 30 |
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| 31 |
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[9d5531] | 32 | AtomsQtQueryPipe::AtomsQtQueryPipe(std::vector<const atom *> &_content, QtDialog *_dialog, QListWidget *_theList) :
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[8df74d] | 33 | content(_content),
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| 34 | dialog(_dialog),
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| 35 | theList(_theList)
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| 36 | {}
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| 37 |
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| 38 | AtomsQtQueryPipe::~AtomsQtQueryPipe()
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| 39 | {}
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| 40 |
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| 41 | void AtomsQtQueryPipe::update() {
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| 42 | // clear target and put all atoms therein
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[9d5531] | 43 | content.clear();
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[e4afb4] | 44 | for (std::set<const atom *>::iterator iter = currentList.begin(); iter != currentList.end(); ++iter)
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[9d5531] | 45 | content.push_back(*iter);
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[8df74d] | 46 | dialog->update();
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| 47 | }
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| 48 |
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| 49 | void AtomsQtQueryPipe::add() {
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| 50 | QList<QListWidgetItem *> items = theList->selectedItems();
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| 51 | for (QList<QListWidgetItem *>::iterator iter = items.begin();iter != items.end();++iter) {
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| 52 | const int index = (*iter)->text().toInt();
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| 53 | atom *Walker = World::getInstance().getAtom(AtomById(index));
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| 54 | if (Walker) {
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| 55 | currentList.insert(Walker);
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| 56 | if (lookup.find(index) != lookup.end())
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| 57 | lookup.insert(pair<int, atom*>(index, Walker));
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| 58 | }
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| 59 | }
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| 60 | update();
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| 61 | }
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| 62 |
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| 63 | void AtomsQtQueryPipe::remove() {
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| 64 | QList<QListWidgetItem *> items = theList->selectedItems();
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| 65 | for (QList<QListWidgetItem *>::iterator iter = items.begin();iter != items.end();++iter) {
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| 66 | const int index = (*iter)->text().toInt();
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| 67 | atom *Walker = World::getInstance().getAtom(AtomById(index));
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| 68 | if (Walker) {
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| 69 | currentList.erase(Walker);
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| 70 | }
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| 71 | }
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| 72 | update();
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| 73 | }
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| 74 |
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| 75 |
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