OE2DPropMap¶

class OE2DPropMap

The OE2DPropMap class maps atom properties into a 2D grid and then blurs the image by using a Gaussian function. The points of the 2D grid are then colored using the OELinearColorGradient class that interpolates colors between a specified range.

See also

Depicting Property Maps chapter

Code Example

Visualizing Molecular Dipole Moment OpenEye Python Cookbook recipe

The OE2DPropMap class can be customized with the following properties:

Property

Get method

Set method

Corresponding namespace/class

legend font

GetLegendFont

SetLegendFont

OEFont

legend font scale

GetLegendFontScale

SetLegendFontScale

legend location

GetLegendLocation

SetLegendLocation

OELegendLocation

maximum value

GetMaxValue

SetMaxValue

minimum value

GetMinValue

SetMinValue

negative color

GetNegativeColor

SetNegativeColor

OEColor

positive color

GetPositiveColor

SetPositiveColor

OEColor

radius ratio

GetRadiusRatio

SetRadiusRatio

grid resolution

GetResolution

SetResolution

Constructors¶

OE2DPropMap(const OESystem::OEColor &bgColor=OESystem::OEColor(250, 250, 250))

Default constructor.

OE2DPropMap(const OE2DPropMap &rhs)

Copy constructor.

operator=¶

OE2DPropMap &operator=(const OE2DPropMap &)

Assignment operator.

Render¶

bool Render(OEDepict::OE2DMolDisplay &disp, const std::string &tagname)

Renders the property map into a molecule display.

disp: The molecule display that holds the molecule for which the property map is calculated and on which the property map is drawn. The property map is drawn onto the below layer of the molecule display i.e., it appears underneath the molecular diagram.
tagname: The generic data identifier that is used to retrieve the properties being depicted on the property map.

bool Render(OEDepict::OEImageBase &image, const OEDepict::OE2DMolDisplay &disp,
            const std::string &tagname)

Renders the property map into an image.

image: The image on which the property map is drawn.
disp: The molecule display that holds the molecule for which the property map is calculated.
tagname: The generic data identifier that is used to retrieve the properties being depicted on the property map.

bool Render(OEDepict::OE2DMolDisplay &disp,
            const OEDepict::OE2DMolDisplay &refdisp, const std::string &tagname)

Renders the property map calculated for one display, onto another display.

disp: The molecule display on which the property map is drawn. The property map is drawn onto the below layer of the molecule display i.e., it appears underneath the molecular diagram.
refdisp: The molecule display that holds the molecule for which the property map is calculated.
tagname: The generic data identifier that used to retrieve the properties being depicted on the property map.

GetLegendFont¶

const OEDepict::OEFont& GetLegendFont() const

Returns the font that is used to render the title of the legend and the color stops of the linear color gradient.

See also

OE2DPropMap.SetLegendFont method
OEFont class

GetLegendFontScale¶

double GetLegendFontScale() const

Returns the multiplier that can be used to increase or decrease the size of the legend fonts.

See also

OE2DPropMap.SetLegendFontScale method

GetLegendLocation¶

unsigned int GetLegendLocation() const

Returns the position of the legend. The return value is taken from the OELegendLocation namespace.

See also

OE2DPropMap.SetLegendLocation method
OELegendLocation namespace

GetMaxValue¶

double GetMaxValue() const

Returns the maximum value that is used to construct the color gradient of the property map.

See also

OE2DPropMap.SetMaxValue method

GetMinValue¶

double GetMinValue() const

Returns the minimum value that is used to construct the color gradient of the property map.

See also

OE2DPropMap.SetMinValue method

GetNegativeColor¶

const OESystem::OEColor &GetNegativeColor() const

Returns the color that is used to represent negative atom property values.

See also

OE2DPropMap.SetNegativeColor method
OEColor class

GetPositiveColor¶

const OESystem::OEColor &GetPositiveColor() const

Returns the color that is used to represent positive atom property values.

See also

OE2DPropMap.SetPositiveColor method
OEColor class

GetRadiusRatio¶

double GetRadiusRatio() const

Returns he ratio that is used to scale the Gaussian radius.

See also

OE2DPropMap.SetRadiusRatio method

GetResolution¶

unsigned int GetResolution() const

Returns the resolution of the property grid.

See also

OE2DPropMap.SetResolution method

SetLegendFont¶

void SetLegendFont(const OEDepict::OEFont &font)

Sets the font that is used to render the title of the legend and the color stops of the linear color gradient.

Note

The size of fonts of the legend also depends on the scaling factor used to fit the linear color gradient into the given dimensions and the multiplier set by the OE2DPropMap.SetLegendFontScale method.

Example (see Figure: Example of using the SetLegendFont method)

OE2DPropMap propmap = new OE2DPropMap();
OEFont font = new OEFont();
font.SetStyle(OEFontStyle.Bold);
font.SetColor(oechem.getOEDarkBlue());
propmap.SetLegendFont(font);

../../_images/OE2DPropMap_SetLegendFont.png

Example of using the SetLegendFont method¶

See also

OE2DPropMap.GetLegendFont method
OEFont class

SetLegendFontScale¶

void SetLegendFontScale(double scale)

Sets the multiplier that can be used to increase or decrease the size of the legend fonts.

scale: This value has to be in the range of [0.5, 2.0].

Example (see Figure: Example of using the SetLegendFontScale method)

OE2DPropMap propmap = new OE2DPropMap();
propmap.SetLegendFontScale(1.5);

../../_images/OE2DPropMap_SetLegendFontScale.png

Example of using the SetLegendFontScale method¶

See also

OE2DPropMap.GetLegendFontScale method

SetLegendLocation¶

void SetLegendLocation(unsigned int loc)

Sets the position of the legend.

loc: This value has to be from the OELegendLocation namespace.

Example (see Figure: Example of using the SetLegendLocation method)

OE2DPropMap propmap = new OE2DPropMap();
propmap.SetLegendLocation(OELegendLocation.Left);

../../_images/OE2DPropMap_SetLegendLocation.png

Example of using the SetLegendLocation method¶

See also

OE2DPropMap.GetLegendLocation method
OELegendLocation namespace

SetMaxValue¶

void SetMaxValue(double maxv)

Sets the maximum value that is used to construct the color gradient of the property map. If no maximum value is specified prior to calling the OE2DPropMap.Render method, then the maximum value will be the largest atom property value.

Example (see Figure: Example of using the SetMaxValue method)

OE2DPropMap propmap = new OE2DPropMap();
propmap.SetMaxValue(0.0);

../../_images/OE2DPropMap_SetMaxValue.png

Example of using the SetMaxValue method¶

See also

OE2DPropMap.GetMaxValue method

SetMinValue¶

void SetMinValue(double minv)

Sets the minimum value that is used to construct the color gradient of the property map. If no minimum value is specified prior to calling the OE2DPropMap.Render method, then the minimum value will be the smallest atom property value.

Example (see Figure: Example of using the SetMinValue method)

OE2DPropMap propmap = new OE2DPropMap();
propmap.SetMinValue(0.0);

../../_images/OE2DPropMap_SetMinValue.png

Example of using the SetMinValue method¶

See also

OE2DPropMap.GetMinValue method

SetNegativeColor¶

void SetNegativeColor(const OESystem::OEColor &color)

Sets the color that is used to represent negative atom property values.

Example (see Figure: Example of using the SetNegativeColor method)

OE2DPropMap propmap = new OE2DPropMap();
propmap.SetNegativeColor(oechem.getOEDarkGreen());

../../_images/OE2DPropMap_SetNegativeColor.png

Example of using the SetNegativeColor method¶

See also

OE2DPropMap.GetNegativeColor method
OEColor class

SetPositiveColor¶

void SetPositiveColor(const OESystem::OEColor &color)

Sets the color that is used to represent positive atom property values.

Example (see Figure: Example of using the SetPositiveColor method)

OE2DPropMap propmap = new OE2DPropMap();
propmap.SetPositiveColor(oechem.getOEDarkGreen());

../../_images/OE2DPropMap_SetPositiveColor.png

Example of using the SetPositiveColor method¶

See also

OE2DPropMap.GetPositiveColor method
OEColor class

SetRadiusRatio¶

void SetRadiusRatio(double ratio)

Sets the ratio that is used to scale the Gaussian radius.

ratio: This value has to be in the range of [0.5, 2.0].

Example (see Figure: Example of using the SetRadiusRatio method)

OE2DPropMap propmap = new OE2DPropMap();
propmap.SetRadiusRatio(0.75);

../../_images/OE2DPropMap_SetRadiusRatio.png

Example of using the SetRadiusRatio method¶

See also

OE2DPropMap.GetRadiusRatio method

SetResolution¶

void SetResolution(unsigned int resolution)

Sets the resolution of the property grid.

resolution: This value has to be in the range of [2, 20].

Example (see Figure: Example of using the SetResolution method)

OE2DPropMap propmap = new OE2DPropMap();
propmap.SetResolution(5);

../../_images/OE2DPropMap_SetResolution.png

Example of using the SetResolution method¶

See also

OE2DPropMap.GetResolution method.