Implements the 2D visualization of chemical structures. More...

#include <StructureView2D.hpp>

Inheritance diagram for CDPL::Vis::StructureView2D:

Public Types
typedef std::shared_ptr< StructureView2D >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated `StructureView2D` instances. More...

Public Types inherited from CDPL::Base::ControlParameterContainer
typedef ParameterMap::value_type	ParameterEntry
	A Base::LookupKey / Base::Any pair used to store the control-parameter values and associated keys. More...

typedef ParameterMap::const_iterator	ConstParameterIterator
	A constant iterator used to iterate over the control-parameter entries. More...

typedef std::function< void(const LookupKey &, const Any &)>	ParameterChangedCallbackFunction
	A functor class that wraps callback target functions which get invoked when the value of a control-parameter has changed. More...

typedef std::function< void(const LookupKey &)>	ParameterRemovedCallbackFunction
	A functor class that wraps callback target functions which get invoked when a control-parameter entry has been removed. More...

typedef std::function< void()>	ParentChangedCallbackFunction
	A functor class that wraps callback target functions which get invoked when the parent container has been changed or was detached. More...

Public Member Functions
	StructureView2D (const Chem::MolecularGraph *molgraph=0)
	Constructs and initializes a `StructureView2D` instance for the visualization of the chemical structure specified by molgraph. More...

	~StructureView2D ()
	Destructor. More...

void	render (Renderer2D &renderer)
	Renders the visual representation of the model using the specified Vis::Renderer2D instance. More...

void	setFontMetrics (FontMetrics *font_metrics)
	Specifies a font metrics object that will be used to measure the dimension of text labels. More...

FontMetrics *	getFontMetrics () const
	Returns a pointer to the used font metrics object. More...

void	setStructure (const Chem::MolecularGraph *molgraph)
	Specifies the chemical structure to visualize. More...

const Chem::MolecularGraph *	getStructure () const
	Returns a pointer to the visualized chemical structure. More...

void	getModelBounds (Rectangle2D &bounds)
	Calculates the bounds of the rendered structure in output space. More...

Public Member Functions inherited from CDPL::Vis::View2D
virtual	~View2D ()
	Virtual destructor. More...

Public Member Functions inherited from CDPL::Base::ControlParameterContainer
std::size_t	getNumParameters () const
	Returns the number of container entries. More...

template<typename T >
void	setParameter (const LookupKey &key, T &&val)
	Sets the value of the control-parameter specified by key to val. More...

const Any &	getParameter (const LookupKey &key, bool throw_=false, bool local=false) const
	Returns the value of the control-parameter specified by key. More...

template<typename T >
const T &	getParameter (const LookupKey &key, bool local=false) const
	Returns the value of the control-parameter specified by key as a `const` reference to an object of type T. More...

template<typename T >
const T &	getParameterOrDefault (const LookupKey &key, const T &def_val, bool local=false) const
	Returns the value of the control-parameter specified by key as a `const` reference to an object of type T, or the default value def_val if a stored value does not exist. More...

bool	removeParameter (const LookupKey &key)
	Removes the entry for the control-parameter specified by key. More...

void	clearParameters ()
	Erases all container entries. More...

bool	isParameterSet (const LookupKey &key, bool local=false) const
	Tells whether or not a value has been assigned to the control-parameter specified by key. More...

void	addParameters (const ControlParameterContainer &cntnr)
	Adds the control-parameter value entries in the `ControlParameterContainer` instance cntnr. More...

void	copyParameters (const ControlParameterContainer &cntnr)
	Replaces the current set of properties by a copy of the entries in cntnr. More...

ConstParameterIterator	getParametersBegin () const
	Returns a constant iterator pointing to the beginning of the entries. More...

ConstParameterIterator	getParametersEnd () const
	Returns a constant iterator pointing to the end of the entries. More...

ConstParameterIterator	begin () const
	Returns a constant iterator pointing to the beginning of the entries. More...

ConstParameterIterator	end () const
	Returns a constant iterator pointing to the end of the entries. More...

void	setParent (const ControlParameterContainer *cntnr)
	Sets or removes the parent control-parameter container used to resolve requests for missing entries. More...

const ControlParameterContainer *	getParent () const
	Returns a pointer to the parent control-parameter container. More...

std::size_t	registerParameterChangedCallback (const ParameterChangedCallbackFunction &func)
	Registers a callback target function that gets invoked when the value of a control-parameter has changed. More...

void	unregisterParameterChangedCallback (std::size_t id)
	Unregisters the callback specified by id. More...

std::size_t	registerParameterRemovedCallback (const ParameterRemovedCallbackFunction &func)
	Registers a callback target function that gets invoked when a control-parameter entry has been removed. More...

void	unregisterParameterRemovedCallback (std::size_t id)
	Unregisters the callback specified by id. More...

std::size_t	registerParentChangedCallback (const ParentChangedCallbackFunction &func)
	Registers a callback target function that gets invoked when the parent container has been changed or was detached. More...

void	unregisterParentChangedCallback (std::size_t id)
	Unregisters the callback specified by id. More...

const ControlParameterContainer &	getParameters () const
	Returns a `const` reference to itself. More...

Friends
class	ReactionView2D

Additional Inherited Members
Protected Member Functions inherited from CDPL::Base::ControlParameterContainer
	ControlParameterContainer ()
	Constructs an empty `ControlParameterContainer` instance. More...

	ControlParameterContainer (const ControlParameterContainer &cntnr)
	Constructs a copy of the `ControlParameterContainer` instance cntnr. More...

virtual	~ControlParameterContainer ()
	Destructor. More...

ControlParameterContainer &	operator= (const ControlParameterContainer &cntnr)
	Assignment operator. More...

Detailed Description

Implements the 2D visualization of chemical structures.

StructureView2D visualizes chemical structures in the form of 2D structure diagrams (also known as skeletal formulas [WSKF] or structural formulas [WSTF]) that allow for an easy perception of important chemical characteristics like constitution, connectivity and stereochemistry.

Graphical details of the generated structure diagrams (colors, fonts, line-widths etc.) are configurable on a StructureView2D instance level by control-parameters and on a visualized data object level by setting appropriate Chem::Atom, Chem::Bond or Chem::MolecularGraph properties. Properties of the visualized data objects have a higher priority than equivalent control-parameters of the StructureView2D instance and properties of Chem::Atom or Chem::Bond objects override corresponding properties of the parent Chem::MolecularGraph instance.

StructureView2D supports the following control-parameters:

Control-Parameter	Description
Vis::ControlParameter::VIEWPORT	Specifies a rectangular viewport area which constrains the location and size of the generated structure diagram
Vis::ControlParameter::SIZE_ADJUSTMENT	Specifies how to adjust the size of the structure diagram relative to the available viewport area
Vis::ControlParameter::ALIGNMENT	Specifies the alignment of the structure diagram within the viewport area
Vis::ControlParameter::BACKGROUND_COLOR	Specifies the backround color of the structure diagram
Vis::ControlParameter::ATOM_COLOR	Specifies the color of atom labels
Vis::ControlParameter::ATOM_COLOR_TABLE	Specifies a lookup table for the atom type dependent coloring of atom labels
Vis::ControlParameter::USE_CALCULATED_ATOM_COORDINATES	Specifies whether or not to use calculated atom coordinates
Vis::ControlParameter::ATOM_LABEL_FONT	Specifies the font for atom element and query match expression labels
Vis::ControlParameter::ATOM_LABEL_SIZE	Specifies the size of atom element and query match expression labels
Vis::ControlParameter::SECONDARY_ATOM_LABEL_FONT	Specifies the font for text labels that show the value of various atomic properties
Vis::ControlParameter::SECONDARY_ATOM_LABEL_SIZE	Specifies the size of text labels that show the value of various atomic properties
Vis::ControlParameter::ATOM_CONFIGURATION_LABEL_FONT	Specifies the font for atom configuration labels
Vis::ControlParameter::ATOM_CONFIGURATION_LABEL_SIZE	Specifies the size of atom confiiguration labels
Vis::ControlParameter::ATOM_LABEL_MARGIN	Specifies the margin of free space around atom labels
Vis::ControlParameter::RADICAL_ELECTRON_DOT_SIZE	Specifies the size of radical electron dots
Vis::ControlParameter::SHOW_EXPLICIT_HYDROGENS	Specifies whether or not to show explicit hydrogen atoms
Vis::ControlParameter::SHOW_CARBONS	Specifies whether or not to show the element label of carbon atoms
Vis::ControlParameter::SHOW_CHARGES	Specifies whether or not to show the formal charge of atoms
Vis::ControlParameter::SHOW_ISOTOPES	Specifies whether or not to show the isotopic mass of atoms
Vis::ControlParameter::SHOW_HYDROGEN_COUNTS	Specifies whether or not to show the implicit hydrogen count of connected atoms
Vis::ControlParameter::SHOW_NON_CARBON_HYDROGEN_COUNTS	Specifies whether or not to show the implicit hydrogen count of connected non-carbon atoms
Vis::ControlParameter::SHOW_ATOM_QUERY_INFOS	Specifies whether or not to show query atom match expressions
Vis::ControlParameter::SHOW_ATOM_REACTION_INFOS	Specifies whether or not to show reaction atom-atom mapping numbers
Vis::ControlParameter::SHOW_RADICAL_ELECTRONS	Specifies whether or not to draw radical electron dots
Vis::ControlParameter::SHOW_ATOM_CONFIGURATION_LABELS	Specifies whether or not to show atom confiuration labels
Vis::ControlParameter::BOND_LENGTH	Specifies the desired average bond length
Vis::ControlParameter::BOND_COLOR	Specifies the color of bonds
Vis::ControlParameter::BOND_LINE_WIDTH	Specifies the width of bond lines
Vis::ControlParameter::BOND_LINE_SPACING	Specifies the distance between the lines of double and triple bonds
Vis::ControlParameter::STEREO_BOND_WEDGE_WIDTH	Specifies the width of wedge-shaped stereo bonds
Vis::ControlParameter::STEREO_BOND_HASH_SPACING	Specifies the distance between the hashes of down stereo bonds
Vis::ControlParameter::REACTION_CENTER_LINE_LENGTH	Specifies the length of the lines in reaction center marks
Vis::ControlParameter::REACTION_CENTER_LINE_SPACING	Specifies the distance between lines in reaction center marks
Vis::ControlParameter::DOUBLE_BOND_TRIM_LENGTH	Specifies the amount by which the non-central lines of asymmetric double bonds have to be trimmed at each line end
Vis::ControlParameter::TRIPLE_BOND_TRIM_LENGTH	Specifies the amount by which the non-central lines of triple bonds have to be trimmed at each line end
Vis::ControlParameter::BOND_LABEL_FONT	Specifies the font for bond labels
Vis::ControlParameter::BOND_LABEL_SIZE	Specifies the size of bond labels
Vis::ControlParameter::BOND_CONFIGURATION_LABEL_FONT	Specifies the font for bond configuration labels
Vis::ControlParameter::BOND_CONFIGURATION_LABEL_SIZE	Specifies the size of bond confiiguration labels
Vis::ControlParameter::BOND_LABEL_MARGIN	Specifies the margin of free space around bond labels
Vis::ControlParameter::SHOW_BOND_REACTION_INFOS	Specifies whether or not to draw reaction center marks
Vis::ControlParameter::SHOW_BOND_QUERY_INFOS	Specifies whether or not to show query bond match expressions
Vis::ControlParameter::SHOW_STEREO_BONDS	Specifies whether or not to draw stereo bonds
Vis::ControlParameter::SHOW_BOND_CONFIGURATION_LABELS	Specifies whether or not to show bond confiuration labels

Default values for most of the control-parameters are defined in namespace Vis::ControlParameterDefault.

Supported Chem::MolecularGraph properties:

Chem::MolecularGraph Property	Description
Vis::MolecularGraphProperty::ATOM_COLOR_TABLE	Specifies a lookup table for the atom type dependent coloring of atom labels
Vis::MolecularGraphProperty::ATOM_COLOR	Specifies the color of atom labels
Vis::MolecularGraphProperty::ATOM_LABEL_FONT	Specifies the font for atom element and query match expression labels
Vis::MolecularGraphProperty::ATOM_LABEL_SIZE	Specifies the size of atom element and query match expression labels
Vis::MolecularGraphProperty::SECONDARY_ATOM_LABEL_FONT	Specifies the font for text labels that show the value of various atomic properties
Vis::MolecularGraphProperty::SECONDARY_ATOM_LABEL_SIZE	Specifies the size of text labels that show the value of various atomic properties
Vis::MolecularGraphProperty::ATOM_CONFIGURATION_LABEL_FONT	Specifies the font for atom configuration labels
Vis::MolecularGraphProperty::ATOM_CONFIGURATION_LABEL_SIZE	Specifies the size of atom configuration labels
Vis::MolecularGraphProperty::ATOM_LABEL_MARGIN	Specifies the margin of free space around atom labels
Vis::MolecularGraphProperty::RADICAL_ELECTRON_DOT_SIZE	Specifies the size of radical electron dots
Vis::MolecularGraphProperty::BOND_COLOR	Specifies the color of bonds
Vis::MolecularGraphProperty::BOND_LINE_WIDTH	Specifies the width of bond lines
Vis::MolecularGraphProperty::BOND_LINE_SPACING	Specifies the distance between the lines of double and triple bonds
Vis::MolecularGraphProperty::STEREO_BOND_WEDGE_WIDTH	Specifies the width of wedge-shaped stereo bonds
Vis::MolecularGraphProperty::STEREO_BOND_HASH_SPACING	Specifies the distance between the hashes of down stereo bonds
Vis::MolecularGraphProperty::REACTION_CENTER_LINE_LENGTH	Specifies the length of the lines in reaction center marks
Vis::MolecularGraphProperty::REACTION_CENTER_LINE_SPACING	Specifies the distance between the lines in reaction center marks
Vis::MolecularGraphProperty::DOUBLE_BOND_TRIM_LENGTH	Specifies the amount by which the non-central lines of asymmetric double bonds have to be trimmed at each line end
Vis::MolecularGraphProperty::TRIPLE_BOND_TRIM_LENGTH	Specifies the amount by which the non-central lines of triple bonds have to be trimmed at each line end
Vis::MolecularGraphProperty::BOND_LABEL_FONT	Specifies the font for bond labels
Vis::MolecularGraphProperty::BOND_LABEL_SIZE	Specifies the size of bond labels
Vis::MolecularGraphProperty::BOND_CONFIGURATION_LABEL_FONT	Specifies the font for bond configuration labels
Vis::MolecularGraphProperty::BOND_CONFIGURATION_LABEL_SIZE	Specifies the size of bond configuration labels
Vis::MolecularGraphProperty::BOND_LABEL_MARGIN	Specifies the margin of free space around bond labels

Supported Chem::Atom properties:

Chem::Atom Property	Description
Vis::AtomProperty::COLOR	Specifies the color of text labels
Vis::AtomProperty::LABEL_FONT	Specifies the font for atom element and query match expression labels
Vis::AtomProperty::LABEL_SIZE	Specifies the size of atom element and query match expression labels
Vis::AtomProperty::CONFIGURATION_LABEL_FONT	Specifies the font for atom configuration labels
Vis::AtomProperty::CONFIGURATION_LABEL_SIZE	Specifies the size of atom configuration labels
Vis::AtomProperty::SECONDARY_LABEL_FONT	Specifies the font for text labels that show the value of various atomic properties
Vis::AtomProperty::SECONDARY_LABEL_SIZE	Specifies the size of text labels that show the value of various atomic properties
Vis::AtomProperty::LABEL_MARGIN	Specifies the margin of free space around atom labels
Vis::AtomProperty::RADICAL_ELECTRON_DOT_SIZE	Specifies the size of radical electron dots

Supported Chem::Bond properties:

Chem::Bond Property	Description
Vis::BondProperty::COLOR	Specifies the color of the bond
Vis::BondProperty::LINE_WIDTH	Specifies the width of bond lines
Vis::BondProperty::LINE_SPACING	Specifies the distance between the lines of double and triple bonds
Vis::BondProperty::STEREO_BOND_WEDGE_WIDTH	Specifies the width of wedge-shaped stereo bonds
Vis::BondProperty::STEREO_BOND_HASH_SPACING	Specifies the distance between the hashes of down stereo bonds
Vis::BondProperty::REACTION_CENTER_LINE_LENGTH	Specifies the length of the lines in reaction center marks
Vis::BondProperty::REACTION_CENTER_LINE_SPACING	Specifies the distance between the lines in reaction center marks
Vis::BondProperty::DOUBLE_BOND_TRIM_LENGTH	Specifies the amount by which the non-central lines of asymmetric double bonds have to be trimmed at each line end
Vis::BondProperty::TRIPLE_BOND_TRIM_LENGTH	Specifies the amount by which the non-central lines of triple bonds have to be trimmed at each line end
Vis::BondProperty::LABEL_FONT	Specifies the font for bond labels
Vis::BondProperty::LABEL_SIZE	Specifies the size of bond labels
Vis::BondProperty::CONFIGURATION_LABEL_FONT	Specifies the font for bond configuration labels
Vis::BondProperty::CONFIGURATION_LABEL_SIZE	Specifies the size of bond configuration labels
Vis::BondProperty::LABEL_MARGIN	Specifies the margin of free space around bond labels

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<StructureView2D> CDPL::Vis::StructureView2D::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated StructureView2D instances.

Constructor & Destructor Documentation

◆ StructureView2D()

CDPL::Vis::StructureView2D::StructureView2D ( const Chem::MolecularGraph * molgraph = 0 )

Constructs and initializes a StructureView2D instance for the visualization of the chemical structure specified by molgraph.

Parameters

molgraph A pointer to the Chem::MolecularGraph object to visualize.

◆ ~StructureView2D()

CDPL::Vis::StructureView2D::~StructureView2D ( )

Destructor.

Member Function Documentation

◆ render()

void CDPL::Vis::StructureView2D::render ( Renderer2D & renderer )

virtual

Renders the visual representation of the model using the specified Vis::Renderer2D instance.

Parameters

renderer The Renderer2D instance.

Implements CDPL::Vis::View2D.

◆ setFontMetrics()

void CDPL::Vis::StructureView2D::setFontMetrics ( FontMetrics * font_metrics )

virtual

Specifies a font metrics object that will be used to measure the dimension of text labels.

Parameters

font_metrics A pointer to the font metrics object or null.

Implements CDPL::Vis::View2D.

◆ getFontMetrics()

FontMetrics* CDPL::Vis::StructureView2D::getFontMetrics ( ) const

Returns a pointer to the used font metrics object.

Returns: A pointer to the used font metrics object, or null if none was specified.

◆ setStructure()

void CDPL::Vis::StructureView2D::setStructure ( const Chem::MolecularGraph * molgraph )

Specifies the chemical structure to visualize.

If the chemical structure or a property has changed after this method has been called for a Chem::MolecularGraph object, the method needs to be called again for the object to make the changes visible.

Parameters

molgraph A pointer to the Chem::MolecularGraph object to visualize, or null.

◆ getStructure()

const Chem::MolecularGraph* CDPL::Vis::StructureView2D::getStructure ( ) const

Returns a pointer to the visualized chemical structure.

Returns: A pointer to the visualized Chem::MolecularGraph object, or null if none was specified.

◆ getModelBounds()

void CDPL::Vis::StructureView2D::getModelBounds ( Rectangle2D & bounds )

virtual

Calculates the bounds of the rendered structure in output space.

Parameters

bounds The object storing the calculated bounding box.

Implements CDPL::Vis::View2D.

Friends And Related Function Documentation

◆ ReactionView2D

friend class ReactionView2D

friend

The documentation for this class was generated from the following file:

StructureView2D.hpp

Public Types

Public Member Functions

Friends

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ StructureView2D()

◆ ~StructureView2D()

Member Function Documentation

◆ render()

◆ setFontMetrics()

◆ getFontMetrics()

◆ setStructure()

◆ getStructure()

◆ getModelBounds()

Friends And Related Function Documentation

◆ ReactionView2D