Subsections

6.4 OEDepictView

class OEDepictView

The OEDepictView class provides all of the knowledge (and state) for drawing a 2D molecular depiction.

6.4.1 Constructors

OEDepictView()

Default constructor. By default, the width and height of an OEDepictView are 200 pixels wide by 200 pixels high. The current width and height can be determined using the OEDepictView::XRange and OEDepictView::YRange methods. If required, the dimensions of an OEDepictView may be adjusted using either the OEDepictView::AdjustView or OEDepictView::DetermineView methods.

OEDepictView(int width, int height)

Construct with a specified width and height. The current width and height can be determined using the OEDepictView::XRange and OEDepictView::YRange methods. If required, the dimensions of an OEDepictView may be adjusted using either the OEDepictView::AdjustView or OEDepictView::DetermineView methods.

OEDepictView(const OEDepictView &copy)

Copy constructor.

6.4.2 AdjustView

void AdjustView(int wide, int high)

Set the dimensions of the view of the current molecule to the specified dimensions. The wide argument specifies the width of the view in pixels, and the high argument specifies the height of the view in pixels. This method must be called after the molecule to be displayed has been set by the OEDepictView::SetMolecule method.

This function sets the xscale, yscale, xoffset and yoffset properties of the OEDepictView, as can be retrieved by the methods OEDepictView::XScale, OEDepictView::YScale, OEDepictView::XOffset and OEDepictView::YOffset.

6.4.3 AStyle

OEAtomStyle *AStyle(unsigned int i)

Return a pointer to the ``atom style'' structure associated with a particular atom of the molecule currently associated with the OEDepictView. The i argument is the atom index of the atom, as returned by OEAtomBase::GetIdx. If no molecule is associated with the OEDepictBase, or the atom index i is out of range for the current molecule, this method returns a NULL pointer.

A molecule may be associated with the OEDepictView using the method OEDepictView::SetMolecule.

6.4.4 BStyle

OEBondStyle *BStyle(unsigned int i)

Return a pointer to the ``bond style'' structure associated with a particular bond of the molecule currently associated with the OEDepictView. The i argument is the bond index of the bond, as returned by OEBondBase::GetIdx. If no molecule is associated with the OEDepictBase, or the bond index i is out of range for the current molecule, this method returns a NULL pointer.

A molecule may be associated with the OEDepictView using the method OEDepictView::SetMolecule.

6.4.5 DetermineView

void DetermineView(int wide, int high)

The DetermineView method can be used to set the drawing area of the OEDepictView to the size preferred by the currently associated molecule. This method must be called after the molecule to be displayed has been set by the OEDepictView::SetMolecule method.

If both the wide and high arguments are both zero, the width and height of the depiction, as retrieved using the OEDepictView::XRange and OEDepictView::YRange methods, as set to snugly fit around the depiction at the current `pixel scale'. The `pixel scale' corresponds to the number of pixels represented to a unit length in the molecule's co-ordinate system. The default pixel scale is 28 pixels, hence a bond of length 1.0 will be displayed as a line 28 pixels long. The pixel scale can get modified and retrieved using the OEDepictView::SetPixScale and OEDepictView::GetPixScale methods, respectively.

If either the wide or the high arguments are non-zero, they specify the width and height bounds to be used. If these values are larger than the size that would be chosen for the molecule, the molecule is displayed at it's default scale centered within a larger box. Otherwise, the molecule is shrunk to fit in the specified size. This functionality is useful in spreadsheets and WWW pages where a depiction may have to fit within a particular column width but may be of any height.

This function also sets the xscale, yscale, xoffset and yoffset properties of the OEDepictView, as can be retrieved by the methods OEDepictView::XScale, OEDepictView::YScale, OEDepictView::XOffset and OEDepictView::YOffset.

6.4.6 GetBackColor

void GetBackColor(unsigned char *r,
                  unsigned char *g,
                  unsigned char *b)

Retrieve the current background color of the OEDepictView. Upon return, the 8-bit red, green and blue components of the background color are stored in the variables pointed to by r, g and b arguments respectively.

The background color may be specified using the OEDepictView::SetBackColor method.

6.4.7 GetFontSize

int GetFontSize()

6.4.8 GetForeColor

void GetForeColor(unsigned int *r,
                  unsigned int *g,
                  unsigned int *b)

Retrieve the current foreground color of the OEDepictView. Upon return, the 8-bit red, green and blue components of the foreground color are stored in the variables pointed to by r, g and b arguments respectively.

The foreground color may be specified using the OEDepictView::SetForeColor method.

6.4.9 GetMolecule

const OEChem::OEMolBase *GetMolecule()

Return a pointer to the molecule currently associated with this OEDepictView or a NULL pointer if no molecule has been set. The molecule associated with a OEDepictView may be set with the method OEDepictView::SetMolecule. By default, no molecule is associated a OEDepictView.

6.4.10 GetTitleSize

int GetTitleSize()

6.4.11 GetTitleTop

bool GetTitleTop()

6.4.12 RenderImage

void RenderImage(OEDepictBase *img, bool clear=true,
                 int startx = 0, int starty = 0)

Display the current molecule using the given OEDepictBase, img. The clear argument controls whether the drawing area should be cleared before displaying the molecule (by default true), and the startx and starty arguments allow the image to display at the specified offset withing the specified OEDepictBase.

6.4.13 SetBackColor

void SetBackColor(unsigned char r,
                  unsigned char g,
                  unsigned char b)

6.4.14 SetFontSize

bool SetFontSize(int size)

6.4.15 SetForeColor

void SetForeColor(unsigned char r,
                  unsigned char g,
                  unsigned char b)

6.4.16 SetMolecule

void SetMolecule(const OEChem::OEMolBase *mol)

Set the molecule to be displayed. A pointer is kept to the original molecule, but the molecule itself is neither modified nor copied. Great care should be used when modifying the molecule associated with a OEDepictView. After modifying a molecules, for example, by adding or deleting atoms or bonds, or modifying co-ordinates, this SetMolecule function should be called again. A pointer to the current molecule associated with a OEDepictView may be retrieved using the OEDepictView::GetMolecule method.

This function allocates (or reallocates) the `atom style' and `bond style' arrays associated with the molecule. These arrays may be retrieved and modified using the OEDepictView::AStyle and OEDepictView::BStyle methods.

Passing a NULL pointer to SetMolecule can be used to reset the association between the OEDepictView and a molecule. It is not necessary to do this explicitly prior to destroying the OEDepictView.