OE2DAtomDisplay

class OE2DAtomDisplay : public OEAtomDisplayBase

This class stores 2D depiction information of an atom. See Figure: OEDepict TK atom display class hierarchy.

OEDepict TK atom display class hierarchy

The following figure (Figure: Example of the layout of an atom) illustrates how atoms are rendered in the OEDepict TK.

• The atom label is positioned at the coordinates returned by the OE2DAtomDisplay::GetCoords method. The string that is rendered as an atom label is returned by the OE2DAtomDisplay::GetLabel method.

• If the atom has a charge, then it is rendered as a super-script on the right side of the atomic label.

  See also

  • OE2DAtomDisplay::GetCharge method

• If the atom has isotope information, then it is rendered as a super-script on the left side of the atomic label.

  See also

  • OE2DAtomDisplay::GetMass method

• If the atom has implicit hydrogen(s), then the hydrogen label is positioned in a cardinal direction relative to the atomic label. The number of implicit hydrogens and the position can be accessed by calling the OE2DAtomDisplay::GetHCount and the OE2DAtomDisplay::GetHPosition methods, respectively.

  See also

  • OEHydrogenStyle namespace

  • OEHydrogenPos namespace

• All labels (isotope, atomic, charge and explicit hydrogen) has the same color that is associated with the atomic number.

  See also

  • OEAtomColorStyle namespace

  • Appendix: Element coloring (CPK) chapter

Example of the layout of an atom

The following methods are publicly inherited from OEAtomDisplayBase:

GetDataType	IsDataType	SetVisible
GetAtom	IsVisible

The OE2DAtomDisplay class stores the following properties:

Property	Get method	Set method	Corresponding namespace / class / type
rendered formal charge	GetCharge	SetCharge	integer
position of the atom label	GetCoords	SetCoords	OE2DPoint class
hydrogen count	GetHCount	SetHCount	unsigned int
position of hydrogen label	GetHPosition	SetHPosition	OEHydrogenPos namespace
rendered atom label	GetLabel	SetLabel	string
font of atom label	GetLabelFont	SetLabelFont	OEFont class
rendered isotope number	GetMass	SetMass	integer
rendered string as property	GetProperty	SetProperty	string
font of property string	GetPropertyFont	SetPropertyFont	OEFont class
position of property label	GetPropertyOffset	SetPropertyOffset	OE2DPoint class
rendered radical type	GetRadical	SetRadical	OERadicalDisplayType namespace

Constructors

OE2DAtomDisplay(const OEChem::OEAtomBase* atom)

Construct an OE2DAtomDisplay object that contains the style information for atom.

OE2DAtomDisplay(const OE2DAtomDisplay &rhs)

Copy constructor.

operator=

OE2DAtomDisplay &operator=(const OE2DAtomDisplay &rhs)

Assignment operator.

CreateCopy

OESystem::OEBase *CreateCopy() const

Deep copy constructor that returns a pointer to a copy of the object. The memory returned is dynamically allocated and owned by the caller.

GetCharge

int GetCharge() const

Returns the charge rendered next to the atomic label. See example in Figure: Example of charge representation. The number will be rendered in the following ways:

0

nothing is rendered

-1

negative sign “-” is rendered

1

positive sign “+” is rendered

less than -1

“-<n>” is rendered

greater than 1

“+<n>” is rendered

Example of charge representation

See also

• OE2DAtomDisplay::SetCharge method

GetCoords

const OE2DPoint &GetCoords() const

Returns the coordinates of the atom in the coordinate system that is defined when a OE2DMolDisplay object is constructed with a specific width and height. This is the exact location of the atom when it is rendered into an image.

See also

• OE2DAtomDisplay::SetCoords method

• OE2DPoint method

GetHCount

unsigned int GetHCount() const

Returns the hydrogen count to render for this atom. See example in Figure: Example of hydrogen count representation. The number will be rendered in the following ways:

0

no “H” label is rendered

1

“H” is rendered next to the atomic label

greater than 1

this number is rendered as a sub-script of the “H” label

Example of hydrogen count representation

See also

• OE2DAtomDisplay::SetHCount method

• OE2DAtomDisplay::SetHPosition method

GetHPosition

unsigned int GetHPosition() const

Returns the position of the hydrogen label relative to the atomic label. The return value is taken from the OEHydrogenPos namespace.

See also

• OE2DAtomDisplay::SetHPosition method

• OE2DAtomDisplay::SetHCount method

• OEHydrogenPos namespace

GetLabel

const std::string &GetLabel() const

Returns the string that is rendered as the atomic label at the coordinates returned by the OE2DAtomDisplay::GetCoords method. The color of the font is set by the

See also

• OE2DAtomDisplay::SetLabel method

GetLabelFont

const OEFont &GetLabelFont() const

Returns the font that is used when rendering the atomic label string of the OE2DAtomDisplay object.

See also

• OE2DAtomDisplay::SetLabelFont method

• OE2DAtomDisplay::SetLabel method

• OEFont class

GetMass

unsigned int GetMass() const

Returns the isotope information rendered as a super-script next to the atomic label. If zero, nothing is rendered. See example in Figure: Example of isotope representation.

Example of isotope representation

See also

• OE2DAtomDisplay::SetMass method

GetProperty

const std::string &GetProperty() const

Returns the string rendered next to the atom. If the string is empty, nothing is rendered.

See also

• OE2DAtomDisplay::SetProperty method

• OE2DAtomDisplay::SetPropertyFont method

GetPropertyFont

const OEFont &GetPropertyFont() const

Returns the font that is used when rendering the property string of the OE2DAtomDisplay object.

See also

• OE2DAtomDisplay::SetPropertyFont method

• OE2DAtomDisplay::SetProperty method

• OEFont class

GetPropertyOffset

const OE2DPoint &GetPropertyOffset() const

Returns the offset vector relative to the coordinates returned by OE2DAtomDisplay::GetCoords that is used to position the property label of the atom. These vectors are calculated during OE2DMolDisplay construction to minimize potentially clashing with the rest of the depiction. See Figure: The property offset vector is relative to coordinates returned by the GetCoords method.

The property offset vector is relative to coordinates returned by the OE2DAtomDisplay::GetCoords method

This allows for any string representable information to be rendered at a logical location near the atom. See example in Example of indices as an atom property.

Example of indices as an atom property

See also

• OE2DAtomDisplay::SetPropertyOffset method

• OE2DPoint class

GetRadical

unsigned int GetRadical() const

Returns the radical display type of the atom. The return value is taken from the OERadicalDisplayType namespace. See example in Example of rendering radicals.

Example of rendering radicals

See also

• OE2DAtomDisplay::SetRadical method

• OERadicalDisplayType namespace

HasLabel

bool HasLabel() const

Returns whether or not the atomic label string of the OE2DAtomDisplay object is empty.

See also

• OE2DAtomDisplay::GetLabel method

• OE2DAtomDisplay::SetLabel method

HasProperty

bool HasProperty() const

Returns whether or not the property string of the OE2DAtomDisplay object is empty.

See also

• OE2DAtomDisplay::GetProperty method

• OE2DAtomDisplay::SetProperty method

SetCharge

void SetCharge(int charge)

Sets the charge rendered next to the atomic label.

See also

• OE2DAtomDisplay::GetCharge method

SetCoords

void SetCoords(const OE2DPoint &coords)

Sets the exact coordinates of the atom in the rendered image.

See also

• OE2DAtomDisplay::GetCoords method

• OE2DPoint method

SetHCount

void SetHCount(unsigned int hcount)

Set the hydrogen count to render for this atom.

See also

• OE2DAtomDisplay::GetHCount method for more information on the meaning of various input integers.

SetHPosition

void SetHPosition(unsigned int hpos)

Sets the position of hydrogen label relative to the atomic label.

hpos

This value has to be from the OEHydrogenPos namespace.

See also

• OE2DAtomDisplay::GetHPosition method

• OEHydrogenPos namespace

SetLabel

void SetLabel(const std::string &label)

Sets the string that is rendered as the “atomic” label at the position returned by the OE2DAtomDisplay::GetCoords method.

See also

• OE2DAtomDisplay::GetLabel method

SetLabelFont

void SetLabelFont(const OEFont &font)

Sets the font that is used when rendering the atomic label of the OE2DAtomDisplay object.

See also

• OE2DAtomDisplay::GetLabelFont method

SetMass

void SetMass(unsigned int mass)

Sets the isotope information rendered next to the atomic label.

See also

• OE2DAtomDisplay::GetMass method

SetProperty

void SetProperty(const std::string &label)

Sets the string rendered next to the atom.

Warning

The preferred way to set the atom property strings is to use the OE2DMolDisplayOptions::SetAtomPropertyFunctor method. See example in the Displaying Atom Properties section.

See also

• OE2DAtomDisplay::SetProperty method

• OE2DAtomDisplay::SetPropertyFont method

• OE2DMolDisplayOptions::SetAtomPropertyFunctor method

SetPropertyFont

void SetPropertyFont(const OEFont &font)

Sets the font that is used when rendering the property string of the OE2DAtomDisplay object.

Warning

The preferred way to set the font of the atom property strings is to use the OE2DMolDisplayOptions::SetAtomPropLabelFont method.

See also

• OE2DAtomDisplay::GetPropertyFont method

• OE2DAtomDisplay::GetProperty method

• OEFont class

• OE2DMolDisplayOptions::SetAtomPropLabelFont method

SetPropertyOffset

void SetPropertyOffset(const OE2DPoint &offset)

Sets the offset vector that is used to position the property label of the atom.

See also

• OE2DAtomDisplay::GetPropertyOffset method

• OE2DPoint class

SetRadical

void  SetRadical(unsigned int radical)

Sets the radical type of the atom.

radical

This value has to be from the OERadicalDisplayType namespace.

See also

• OE2DAtomDisplay::GetRadical method

• OERadicalDisplayType namespace