/*========================================================================= Program: Visualization Toolkit Module: vtkMoleculeMapper.h Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen All rights reserved. See Copyright.txt or http://www.kitware.com/Copyright.htm for details. This software is distributed WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the above copyright notice for more information. =========================================================================*/ /** * @class vtkMoleculeMapper * @brief Mapper that draws vtkMolecule objects * * * vtkMoleculeMapper uses glyphs (display lists) to quickly render a * molecule. */ #ifndef vtkMoleculeMapper_h #define vtkMoleculeMapper_h #include "vtkDomainsChemistryModule.h" // For export macro #include "vtkMapper.h" #include "vtkNew.h" // For vtkNew class vtkActor; class vtkGlyph3DMapper; class vtkIdTypeArray; class vtkMolecule; class vtkPeriodicTable; class vtkPolyData; class vtkPolyDataMapper; class vtkRenderer; class vtkSelection; class vtkSphereSource; class vtkTrivialProducer; class VTKDOMAINSCHEMISTRY_EXPORT vtkMoleculeMapper : public vtkMapper { public: static vtkMoleculeMapper *New(); vtkTypeMacro(vtkMoleculeMapper,vtkMapper); void PrintSelf(ostream& os, vtkIndent indent) override; //@{ /** * Get/Set the input vtkMolecule. */ void SetInputData(vtkMolecule *in); vtkMolecule *GetInput(); //@} /** * Set ivars to default ball-and-stick settings. This is equivalent * to the following: * - SetRenderAtoms( true ) * - SetRenderBonds( true ) * - SetAtomicRadiusType( VDWRadius ) * - SetAtomicRadiusScaleFactor( 0.3 ) * - SetBondColorMode( DiscreteByAtom ) * - SetUseMultiCylindersForBonds( true ) * - SetBondRadius( 0.075 ) */ void UseBallAndStickSettings(); /** * Set ivars to default van der Waals spheres settings. This is * equivalent to the following: * - SetRenderAtoms( true ) * - SetRenderBonds( true ) * - SetAtomicRadiusType( VDWRadius ) * - SetAtomicRadiusScaleFactor( 1.0 ) * - SetBondColorMode( DiscreteByAtom ) * - SetUseMultiCylindersForBonds( true ) * - SetBondRadius( 0.075 ) */ void UseVDWSpheresSettings(); /** * Set ivars to default liquorice stick settings. This is * equivalent to the following: * - SetRenderAtoms( true ) * - SetRenderBonds( true ) * - SetAtomicRadiusType( UnitRadius ) * - SetAtomicRadiusScaleFactor( 0.1 ) * - SetBondColorMode( DiscreteByAtom ) * - SetUseMultiCylindersForBonds( false ) * - SetBondRadius( 0.1 ) */ void UseLiquoriceStickSettings(); /** * Set ivars to use fast settings that may be useful for rendering * extremely large molecules where the overall shape is more * important than the details of the atoms/bond. This is equivalent * to the following: * - SetRenderAtoms( true ) * - SetRenderBonds( true ) * - SetAtomicRadiusType( UnitRadius ) * - SetAtomicRadiusScaleFactor( 0.60 ) * - SetBondColorMode( SingleColor ) * - SetBondColor( 50, 50, 50 ) * - SetUseMultiCylindersForBonds( false ) * - SetBondRadius( 0.075 ) */ void UseFastSettings(); //@{ /** * Get/Set whether or not to render atoms. Default: On. */ vtkGetMacro(RenderAtoms, bool); vtkSetMacro(RenderAtoms, bool); vtkBooleanMacro(RenderAtoms, bool); //@} //@{ /** * Get/Set whether or not to render bonds. Default: On. */ vtkGetMacro(RenderBonds, bool); vtkSetMacro(RenderBonds, bool); vtkBooleanMacro(RenderBonds, bool); //@} //@{ /** * Get/Set whether or not to render the unit cell lattice, if present. * Default: On. */ vtkGetMacro(RenderLattice, bool) vtkSetMacro(RenderLattice, bool) vtkBooleanMacro(RenderLattice, bool) //@} enum { CovalentRadius = 0, VDWRadius, UnitRadius, CustomArrayRadius }; //@{ /** * Get/Set the type of radius used to generate the atoms. Default: * VDWRadius. If CustomArrayRadius is used, the VertexData array named * 'radii' is used for per-atom radii. */ vtkGetMacro(AtomicRadiusType, int); vtkSetMacro(AtomicRadiusType, int); const char * GetAtomicRadiusTypeAsString(); void SetAtomicRadiusTypeToCovalentRadius() { this->SetAtomicRadiusType(CovalentRadius); } void SetAtomicRadiusTypeToVDWRadius() { this->SetAtomicRadiusType(VDWRadius); } void SetAtomicRadiusTypeToUnitRadius() { this->SetAtomicRadiusType(UnitRadius); } void SetAtomicRadiusTypeToCustomArrayRadius() { this->SetAtomicRadiusType(CustomArrayRadius); } //@} //@{ /** * Get/Set the uniform scaling factor applied to the atoms. * This is ignored when AtomicRadiusType == CustomArrayRadius. * Default: 0.3. */ vtkGetMacro(AtomicRadiusScaleFactor, float); vtkSetMacro(AtomicRadiusScaleFactor, float); //@} //@{ /** * Get/Set whether multicylinders will be used to represent multiple * bonds. Default: On. */ vtkGetMacro(UseMultiCylindersForBonds, bool); vtkSetMacro(UseMultiCylindersForBonds, bool); vtkBooleanMacro(UseMultiCylindersForBonds, bool); //@} enum { SingleColor = 0, DiscreteByAtom }; //@{ /** * Get/Set the method by which bonds are colored. * If 'SingleColor' is used, all bonds will be the same color. Use * SetBondColor to set the rgb values used. * If 'DiscreteByAtom' is selected, each bond is colored using the * same lookup table as the atoms at each end, with a sharp color * boundary at the bond center. */ vtkGetMacro(BondColorMode, int); vtkSetMacro(BondColorMode, int); const char * GetBondColorModeAsString(); void SetBondColorModeToSingleColor() { this->SetBondColorMode(SingleColor); } void SetBondColorModeToDiscreteByAtom() { this->SetBondColorMode(DiscreteByAtom); } //@} //@{ /** * Get/Set the color of the bonds as an rgb tuple. * Default: {50, 50, 50} (dark grey) */ vtkGetVector3Macro(BondColor, unsigned char); vtkSetVector3Macro(BondColor, unsigned char); //@} //@{ /** * Get/Set the radius of the bond cylinders. Default: 0.075 */ vtkGetMacro(BondRadius, float); vtkSetMacro(BondRadius, float); //@} //@{ /** * Get/Set the color of the bonds as an rgb tuple. * Default: {255, 255, 255} (white) */ vtkGetVector3Macro(LatticeColor, unsigned char) vtkSetVector3Macro(LatticeColor, unsigned char) //@} //@{ /** * Extract the ids atoms and/or bonds rendered by this molecule from a * vtkSelection object. The vtkIdTypeArray */ virtual void GetSelectedAtomsAndBonds(vtkSelection *selection, vtkIdTypeArray *atomIds, vtkIdTypeArray *bondIds); virtual void GetSelectedAtoms(vtkSelection *selection, vtkIdTypeArray *atomIds) { this->GetSelectedAtomsAndBonds(selection, atomIds, nullptr); } virtual void GetSelectedBonds(vtkSelection *selection, vtkIdTypeArray *bondIds) { this->GetSelectedAtomsAndBonds(selection, nullptr, bondIds); } //@} //@{ /** * Reimplemented from base class */ void Render(vtkRenderer *, vtkActor *) override; void ReleaseGraphicsResources(vtkWindow *) override; double * GetBounds() override; void GetBounds(double bounds[6]) override { vtkAbstractMapper3D::GetBounds(bounds); } int FillInputPortInformation(int port, vtkInformation* info) override; bool GetSupportsSelection() override {return true;} //@} protected: vtkMoleculeMapper(); ~vtkMoleculeMapper() override; //@{ /** * Customize atom rendering */ bool RenderAtoms; int AtomicRadiusType; float AtomicRadiusScaleFactor; //@} //@{ /** * Customize bond rendering */ bool RenderBonds; int BondColorMode; bool UseMultiCylindersForBonds; float BondRadius; unsigned char BondColor[3]; //@} bool RenderLattice; /** * Internal render methods */ void GlyphRender(vtkRenderer *ren, vtkActor *act); //@{ /** * Cached variables and update methods */ vtkNew AtomGlyphPolyData; vtkNew AtomGlyphPointOutput; vtkNew BondGlyphPolyData; vtkNew BondGlyphPointOutput; bool GlyphDataInitialized; virtual void UpdateGlyphPolyData(); virtual void UpdateAtomGlyphPolyData(); virtual void UpdateBondGlyphPolyData(); //@} //@{ /** * Internal mappers */ vtkNew AtomGlyphMapper; vtkNew BondGlyphMapper; //@} unsigned char LatticeColor[3]; vtkNew LatticePolyData; vtkNew LatticeMapper; virtual void UpdateLatticePolyData(); /** * Periodic table for lookups */ vtkNew PeriodicTable; private: vtkMoleculeMapper(const vtkMoleculeMapper&) = delete; void operator=(const vtkMoleculeMapper&) = delete; }; #endif