OEIridiumData

Attention

This API is currently available in C++ and Python.

class OEIridiumData

This class contains the Iridium category [Warren-2012], metrics required for categorization, and a methods to determine the Iridium category itself.

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 but unperceived 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 but unperceived 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.