OERamachandranPlot¶

class OERamachandranPlot

This class represents OERamachandranPlot that stores data of a Ramachandran plot.

Example of OERamachandranPlot depiction

Constructors¶

OERamachandranPlot()

Default constructor that creates an empty OERamachandranPlot object.

OERamachandranPlot(const OERamachandranPlot &rhs)

Copy constructor.

operator=¶

OERamachandranPlot &operator=(const OERamachandranPlot &rhs)

Assignment operator.

AddMolecule¶

bool AddMolecule(const OEChem::OEMolBase &mol)

Adds the molecule to the plot with default style.

mol: The macro-peptide of which backbone dihedral phi (\(\phi\)) and psi (\(\psi\)) angle pairs are added to the plot. The residues of the molecule have to be perceived beforehand.

bool AddMolecule(const OEChem::OEMolBase &mol,
                 const OEPlotMarker &outmarker,
                 const OEPlotMarker &inmarker)

Adds the mol to the plot with the given style.

mol: The macro-peptide of which backbone dihedral phi (\(\phi\)) and psi (\(\psi\)) angle pairs are added to the plot. The residues of the molecule have to be perceived beforehand.
outmarker: The style that is used to render data points with OERamaCategory_Outlier category.
inmarker: The style that is used to render data points with OERamaCategory_Favored or OERamaCategory_Allowed category.

AddRamachandran¶

bool AddRamachandran(const OEBio::OERamachandranAnalysis &rama,
                     const std::string &label,
                     const OEPlotMarker &marker)

Adds the data of the given OERamachandranAnalysis object to the plot with the given style and interactive label.

rama: The OERamachandranAnalysis object
label: The label that will be displayed in hover mode if the (\(\phi\), \(\psi\)) value pair stored in the OERamachandranAnalysis object is an outlier.
marker: The style that is used to render the data point on the plot.

NumDataPoints¶

unsigned int NumDataPoints(unsigned int ramatype, unsigned int category) const

Returns the number of data points stored in the OERamachandranPlot object with the given type and category.

ramatype: This value has to be from the OERamaType namespace.
category: This value has to be from the OERamaCategory namespace.