OEIridiumData

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

class OEIridiumData

This class contains the Iridium category, metrics required for categorization, and a methods to determine the Iridium category itself.

See also

Constructors

OEIridiumData()
OEIridiumData(const OEIridiumData &rhs)

Default and copy constructor.

operator=

OEIridiumData &operator=(const OEIridiumData &rhs)

Assignment operator.

operator bool

operator bool() const

Returns whether the OEIridiumData object is valid.

Clear

void Clear()

Resets the OEIridiumData object to its initial state.

DetermineCategory

void DetermineCategory()

This function uses the internally stored metrics to determine the Iridium category.

GetAltConfs

bool GetAltConfs() const

Returns whether or not alternative conformations exist for this structure.

GetAsDensity

double GetAsDensity() const

Returns the active site density coverage (0 to 1).

GetCategory

unsigned GetCategory() const

Returns the Iridium category from the OEIridiumCategory namespace.

GetDPI

double GetDPI() const

Returns the diffraction-component precision index (DPI) value.

GetExcipients

bool GetExcipients() const

Returns whether or not excipients have interactions with the ligand.

GetHasMTZ

bool GetHasMTZ() const

Returns whether or not an MTZ file exists for this structure.

GetIrrationalRFree

bool GetIrrationalRFree() const

Returns the irrational Rfree value.

GetLigandDensity

double GetLigandDensity() const

Returns the ligand density coverage (0 to 1).

GetPackingResidues

bool GetPackingResidues() const

Returns whether or not packing residues make interactions with the ligand.

GetPartOccupancyLigand

bool GetPartOccupancyLigand() const

Returns whether or not the ligand has partial occupancy.

GetPartOccupancyProtein

bool GetPartOccupancyProtein() const

Returns whether or not the protein has partial occupancy.

GetPossibleCovalent

bool GetPossibleCovalent() const

Returns whether or not potential covalent interaction can be found in the active site.

GetRFree

double GetRFree() const

Returns the Rfree value.

GetResolution

double GetResolution() const

Returns the resolution of the crystal structure.

SetAltConfs

bool SetAltConfs(bool altConfs)

Sets whether or not alternative conformations exist for this structure.

SetAsDensity

bool SetAsDensity(double asDensity)

Sets the active site density coverage.

SetCategory

bool SetCategory(unsigned category)

Sets the Iridium category from a value in the OEIridiumCategory namespace.

SetDPI

bool SetDPI(double dpi)

Sets the diffraction-component precision index (DPI) value.

SetExcipients

bool SetExcipients(bool excipients)

Sets whether or not excipients have interactions with the ligand.

SetHasMTZ

bool SetHasMTZ(bool hasMTZ)

Sets whether or not an MTZ file exists for this structure.

SetIrrationalRFree

bool SetIrrationalRFree(bool irrationalRFree)

Sets the irrational Rfree value.

SetLigandDensity

bool SetLigandDensity(double ligandDensity)

Sets the ligand density coverage (0 to 1).

SetPackingResidues

bool SetPackingResidues(bool packingResidues)

Sets whether or not packing residues make interactions with the ligand.

SetPartOccupancyLigand

bool SetPartOccupancyLigand(bool partOccupancyLigand)

Sets whether or not the ligand has partial occupancy.

SetPartOccupancyProtein

bool SetPartOccupancyProtein(bool partOccupancyProtein)

Sets whether or not the protein has partial occupancy.

SetPossibleCovalent

bool SetPossibleCovalent(bool possibleCovalent)

Sets whether or not potential covalent interaction can be found in the active site.

SetRFree

bool SetRFree(double rFree)

Sets the Rfree value.

SetResolution

bool SetResolution(double resolution)

Sets the resolution of the crystal structure.