OESiteHopperPatchOptions

class OESiteHopperPatchOptions : public OESystem::OEOptions

Options that affect how SiteHopper Patches are contructed.

Constructors

OESiteHopperPatchOptions()
OESiteHopperPatchOptions(const OESiteHopperPatchOptions &)
OESiteHopperPatchOptions(OESiteHopperPatchOptions &&)

Default constructors.

GetResidueCutoff

float GetResidueCutoff() const

Get distance (in Angstroms) from any ligand atom to any protein residue to consider that residue part of the patch.

[default: 7.0]

GetSiteSize

float GetSiteSize() const

Get distance from any site residue to edge of patch surface to be created. A larger distance means a larger patch will be created.

[default: 4.0]

GetSurfaceCutoff

float GetSurfaceCutoff() const

Get maximum distance a color atom can be from the surface to be included in the patch.

[default: 2.5]

GetScaleFactor

unsigned int GetScaleFactor() const

Get factor by which number of surface points are reduced to create the patch surface.

[default: 4]

GetUserStartsScaleFactor

unsigned int GetUserStartsScaleFactor() const

Get factor by which the number of surface points are reduced to create user starts for the optimization.

[default: 14]

SetResidueCutoff

bool SetResidueCutoff(float cutoff)

Set distance (in Angstroms) from any ligand atom to any protein residue to consider that residue part of the patch.

[default: 7.0]

SetSiteSize

float GetSiteSize() const

Set distance from any site residue to edge of patch surface to be created. A larger distance means a larger patch will be created.

[default: 4.0]

SetSurfaceCutoff

bool SetSurfaceCutoff(const float value)

Set maximum distance a color atom can be from the surface to be included in the patch. A larger value means more color atoms from the protein will be included.

[default: 2.5]

SetScaleFactor

bool SetScaleFactor(unsigned int factor)

Set factor by which number of surface points are reduced to create the patch surface. A larger factor will result in fewer surface/shape point. Too few will result in a poor shape description of the patch.

[default: 4]

SetUserStartsScaleFactor

bool SetUserStartsScaleFactor(unsigned int factor)

Set factor by which the number of surface points are reduced to create user starts for the optimization.

[default: 14]

CreateCopy

OESiteHopperPatchOptions* CreateCopy() const

GetColorForceField

const OEShape::OEColorForceField& GetColorForceField() const

Get a reference to the OEColorForceField used for patch creation and scoring.