libvtk7-dev 7.1.1+dfsg1-2 / usr / include / vtk-7.1 / vtkMoleculeMapper.h

/*=========================================================================

  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);

  //@{
  /**
   * 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, NULL);
  }
  virtual void GetSelectedBonds(vtkSelection *selection,
                                vtkIdTypeArray *bondIds)
  {
    this->GetSelectedAtomsAndBonds(selection, NULL, bondIds);
  }
  //@}

  //@{
  /**
   * Reimplemented from base class
   */
  virtual void Render(vtkRenderer *, vtkActor *);
  virtual void ReleaseGraphicsResources(vtkWindow *);
  double * GetBounds();
  void GetBounds(double bounds[6]) { vtkAbstractMapper3D::GetBounds(bounds); }
  virtual int FillInputPortInformation(int port, vtkInformation* info);
  virtual bool GetSupportsSelection() {return true;}
  //@}

protected:
  vtkMoleculeMapper();
  ~vtkMoleculeMapper();

  //@{
  /**
   * 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<vtkPolyData> AtomGlyphPolyData;
  vtkNew<vtkTrivialProducer> AtomGlyphPointOutput;
  vtkNew<vtkPolyData> BondGlyphPolyData;
  vtkNew<vtkTrivialProducer> BondGlyphPointOutput;
  bool GlyphDataInitialized;
  virtual void UpdateGlyphPolyData();
  virtual void UpdateAtomGlyphPolyData();
  virtual void UpdateBondGlyphPolyData();
  //@}

  //@{
  /**
   * Internal mappers
   */
  vtkNew<vtkGlyph3DMapper> AtomGlyphMapper;
  vtkNew<vtkGlyph3DMapper> BondGlyphMapper;
  //@}

  unsigned char LatticeColor[3];
  vtkNew<vtkPolyData> LatticePolyData;
  vtkNew<vtkPolyDataMapper> LatticeMapper;
  virtual void UpdateLatticePolyData();

  /**
   * Periodic table for lookups
   */
  vtkNew<vtkPeriodicTable> PeriodicTable;

private:
  vtkMoleculeMapper(const vtkMoleculeMapper&) VTK_DELETE_FUNCTION;
  void operator=(const vtkMoleculeMapper&) VTK_DELETE_FUNCTION;
};

#endif