source: src/UIElements/Views/Qt4/QtFragmentList.cpp@ 16893f

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
Last change on this file since 16893f was b677ab, checked in by Frederik Heber <heber@…>, 11 years ago

Added QSeisPlotPage to QtHomologyList.

  • spawning QSeisPlotCurves in QtHomologyList::refill() if homologies are present.
  • selected QSeisPlotCurve is plotted.
  • xy values are sorted (required by QSeisData).
  • Property mode set to 100644
File size: 5.2 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2013 Frederik Heber. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * QtFragmentList.cpp
25 *
26 * Created on: Sep 03, 2013
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35#include "Views/Qt4/QtFragmentList.hpp"
36
37#include <iterator>
38#include <iostream>
39
40#include <QAbstractItemView>
41
42#include "CodePatterns/MemDebug.hpp"
43
44#include "Descriptors/AtomIdDescriptor.hpp"
45#include "Formula.hpp"
46#include "Fragmentation/KeySetsContainer.hpp"
47#include "Fragmentation/Summation/IndexSetContainer.hpp"
48#include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
49#include "Fragmentation/Summation/Containers/MPQCData.hpp"
50#include "World.hpp"
51
52using namespace std;
53
54const int QtFragmentList::COLUMNCOUNT = COLUMNTYPES_MAX;
55const char *QtFragmentList::COLUMNNAMES[QtFragmentList::COLUMNCOUNT]={"Number","KeySet","Formula","Energy"};
56
57QtFragmentList::QtFragmentList(QWidget * _parent) :
58 QTreeWidget (_parent),
59 Observer("QtFragmentList")
60{
61 setColumnCount(COLUMNCOUNT);
62 QStringList header;
63 for(int i=0; i<COLUMNCOUNT;++i)
64 header << COLUMNNAMES[i];
65 setHeaderLabels(header);
66
67 setSelectionMode( SingleSelection );
68
69 dirty = true;
70 clearing = false;
71
72 refill();
73
74 FragmentationResultContainer &fragments =
75 FragmentationResultContainer::getInstance();
76 fragments.signOn(this);
77
78 connect(this,SIGNAL(itemSelectionChanged()),this,SLOT(rowSelected()));
79 connect(this,SIGNAL(changed()),this,SLOT(update()));
80}
81
82QtFragmentList::~QtFragmentList()
83{
84 FragmentationResultContainer &fragments =
85 FragmentationResultContainer::getInstance();
86 fragments.signOff(this);
87}
88
89void QtFragmentList::update(Observable *publisher) {
90
91 dirty = true;
92
93 // force an update from Qt...
94 clearing = true;
95 clear();
96 clearing = false;
97 //emit changed(); doesn't work!?!
98}
99
100void QtFragmentList::refill()
101{
102 clearing = true;
103 FragmentationResultContainer &fragments =
104 FragmentationResultContainer::getInstance();
105
106 // clear everything
107 FragmentSelection.clear();
108 indexsets.clear();
109 clear();
110
111 size_t count = 0;
112 const IndexSetContainer keysets(fragments.getKeySets());
113 const FragmentationResultContainer::shortrangedata_t &shortrange = fragments.getShortRangeResults();
114 IndexSetContainer::Container_t::const_iterator keyiter = keysets.getContainer().begin();
115 FragmentationResultContainer::shortrangedata_t::const_iterator resultiter = shortrange.begin();
116 for (;(keyiter != keysets.getContainer().end()) && (resultiter != shortrange.end());
117 ++keyiter,++resultiter,++count) {
118
119 QTreeWidgetItem *treeItem = new QTreeWidgetItem(this);
120 treeItem->setText(NUMBER, QString::number(count));
121 {
122 std::stringstream output;
123 output << **keyiter;
124 treeItem->setText(KEYSET, QString(output.str().c_str()));
125 }
126 {
127 std::stringstream output;
128 Formula formula;
129 for (IndexSet::const_iterator indexiter = (*keyiter)->begin();
130 indexiter != (*keyiter)->end();
131 ++indexiter) {
132 const atom *_atom = World::getInstance().getAtom(AtomById(*indexiter));
133 formula.addElements(_atom->getElementNo(), 1);
134 }
135 output << formula.toString();
136 treeItem->setText(FORMULA, QString(output.str().c_str()));
137 }
138 {
139 std::stringstream output;
140 output << resultiter->second.energies.total;
141 treeItem->setText(ENERGY, QString(output.str().c_str()));
142 }
143 FragmentSelection.push_back(treeItem->isSelected());
144 indexsets.push_back( **keyiter );
145 }
146 dirty = false;
147 clearing = false;
148}
149
150void QtFragmentList::paintEvent(QPaintEvent * event)
151{
152 if (dirty)
153 refill();
154 QTreeWidget::paintEvent(event);
155}
156
157void QtFragmentList::subjectKilled(Observable *publisher)
158{
159 // as a new instance should always already be present ... just sign on
160 FragmentationResultContainer &fragments =
161 FragmentationResultContainer::getInstance();
162 fragments.signOn(this);
163}
164
165
166void QtFragmentList::rowSelected()
167{
168 //std::cout << "rowSelected\n";
169 for (int i=0;i<topLevelItemCount();++i) {
170 QTreeWidgetItem *item = topLevelItem(i);
171 bool newSelection = item->isSelected();
172 if (newSelection != FragmentSelection[i]){
173 FragmentSelection[i] = newSelection;
174 // get the keyset and select the specific atoms
175 for (IndexSet::const_iterator iter = indexsets[i].begin();
176 iter != indexsets[i].end();
177 ++iter)
178 if (newSelection)
179 World::getInstance().selectAtom(*iter);
180 else
181 World::getInstance().unselectAtom(*iter);
182 }
183 }
184}
185
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