source: src/UIElements/Views/Qt4/Qt3D/GLMoleculeObject_molecule.hpp@ 34e7fdb

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 34e7fdb was 34e7fdb, checked in by Frederik Heber <heber@…>, 10 years ago

GLMoleculeObject_molecule display tesselated surface in m_visible case.

  • set TesselationHull radius to 2., independent of mol's bounding sphere.
  • added bool to indicate when subjectKilled() had been called.
  • Property mode set to 100644
File size: 2.7 KB
Line 
1/*
2 * GLMoleculeObject_molecule.hpp
3 *
4 * Created on: Mar 30, 2012
5 * Author: ankele
6 */
7
8#ifndef GLMOLECULEOBJECT_MOLECULE_HPP_
9#define GLMOLECULEOBJECT_MOLECULE_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "GLMoleculeObject.hpp"
17
18#include "CodePatterns/Observer/Observer.hpp"
19
20#include "GLMoleculeObject_bond.hpp"
21
22class atom;
23class bond;
24class GLMoleculeObject_atom;
25class GLWorldScene;
26class molecule;
27
28class GLMoleculeObject_molecule : public GLMoleculeObject, public Observer
29{
30 Q_OBJECT
31public:
32 GLMoleculeObject_molecule(QObject *parent, const molecule *molref);
33 GLMoleculeObject_molecule(QGLSceneNode *mesh[], QObject *parent, const molecule *molref);
34 virtual ~GLMoleculeObject_molecule();
35
36 void updateBoundingBox();
37
38 // Observer functions
39 void update(Observable *publisher);
40 void subjectKilled(Observable *publisher);
41 void recieveNotification(Observable *publisher, Notification_ptr notification);
42
43 void initialize(QGLView *view, QGLPainter *painter);
44 void draw(QGLPainter *painter, const QVector4D &cameraPlane);
45
46 typedef std::pair< atomId_t, atomId_t> BondIds;
47 friend std::ostream &operator<<(std::ostream &ost, const BondIds &t);
48
49 static BondIds getBondIds(
50 const bond::ptr _bond,
51 const enum GLMoleculeObject_bond::SideOfBond side);
52
53 void selected(const bool _isSelected)
54 { isSelected = _isSelected; }
55
56signals:
57 void changed();
58 void changeOccured();
59 void hoverChanged(const atom*);
60 void atomClicked(atomId_t no);
61 void changeAtomId(GLMoleculeObject_atom *, int, int);
62
63private slots:
64 //!> grant GLWorldScene access to private slots
65 friend class GLWorldScene;
66
67 void atomInserted(const atomicNumber_t _id);
68 void atomRemoved(const atomicNumber_t _id);
69 void bondInserted(const bond::ptr _bond, const GLMoleculeObject_bond::SideOfBond side);
70 void bondRemoved(const atomId_t leftnr, const atomId_t rightnr);
71 void hoverChangedSignalled(GLMoleculeObject *ob);
72
73 void setVisible(bool value);
74
75private:
76 void init();
77 void reinit();
78
79 void addAtomBonds(
80 const bond::ptr &_bond,
81 const GLMoleculeObject_bond::SideOfBond _side
82 );
83 void addAtomBonds(const atom *_atom);
84
85 //!> states whether selection box is additionally drawn or not
86 bool isSelected;
87
88 //!> whether we are signed on to the associated molecule
89 bool isSignedOn;
90
91 const molecule *_molecule;
92
93 typedef std::map< atomId_t, GLMoleculeObject_atom* > AtomNodeMap;
94 typedef std::map< BondIds , GLMoleculeObject_bond* > BondNodeMap;
95 AtomNodeMap AtomsinSceneMap;
96 BondNodeMap BondsinSceneMap;
97
98 const atom *hoverAtom;
99};
100
101std::ostream &operator<<(std::ostream &ost, const GLMoleculeObject_molecule::BondIds &t);
102
103
104#endif /* GLMOLECULEOBJECT_MOLECULE_HPP_ */
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