OEFlexiOverlapOptions

class OEFlexiOverlapOptions : public OESystem::OEOptions

This class provides an interface to setup options required for OEFlexiOverlapFunc.

The OEFlexiOverlapOptions class defines the following public methods:

Validate
GetShapeFuncType and SetShapeFuncType
GetColorFuncType and SetColorFuncType
GetForceField and SetForceField
GetHarmonic and SetHarmonic
GetShapeOptions and SetShapeOptions
GetColorOptions and SetColorOptions
GetOverlapFunc and SetOverlapFunc

Constructor

OEFlexiOverlapOptions() -> OEFlexiOverlapOptions
OEFlexiOverlapOptions(arg2: OEFlexiOverlapOptions) -> OEFlexiOverlapOptions

Default and copy constructors.

Assignment operator.
Validate
Validate() -> bool
Returns True if the provided options corresponding to OEFlexiOverlapOptions are valid.

GetShapeFuncType
GetShapeFuncType() -> int
Gets the current type of OEShapeFunc used for shape overlap calculations. See also SetShapeFuncType method.

GetColorFuncType
GetColorFuncType() -> int
Gets the current type of OEColorFunc used for color overlap calculations. See also SetColorFuncType method.

GetForceField
GetForceField() -> OEForceField
Gets the current type of ligand force field used. See also SetForceField method.

GetHarmonic
GetHarmonic() -> bool
Returns True if the harmonic constraints are added to the force field for the flexible overlap optimizations.

GetShapeOptions
GetShapeOptions() -> OEShapeOptions
Returns a reference to the OEShapeOptions instance as currently set. These options are used in flexible overlap optimization of conformers. See also SetShapeOptions method.

GetColorOptions
GetColorOptions() -> OEColorOptions
Returns a reference to the OEColorOptions instance as currently set. These options are used in flexible overlap optimization of conformers. See also SetColorOptions method.

GetOverlapFunc
GetOverlapFunc() -> OEOverlapFuncBase
Returns a reference to the OEOverlapFuncBase instance as currently set. This defines the shape/color interactions to be optimized for overlay.

SetShapeFuncType
SetShapeFuncType(value: int) -> bool
Sets the type of OEShape::OEShapeFunc to be used for shape overlap calculations. The default is OEShapeType_Grid. Alternatives are defined in the OEShapeType namespace.

SetColorFuncType
SetColorFuncType(value: int) -> bool
Sets the type of OEShape::OEColorFunc to be used for color overlap calculations. The default is OEColorType_Exact. Alternatives are defined in the OEColorType namespace.

SetForceField
SetForceField(value: int) -> bool
SetForceField(value: str) -> bool
SetForceField(value: oeistream) -> bool
SetForceField(value: OEForceField) -> bool
Sets the type of ligand intra-molecular force field to be used for flxible optimizations. The default is OELigandFFType_SAGE. Alternatives are defined in the OELigandFFType namespace.

SetHarmonic
SetHarmonic(value: bool) -> bool
This flag defines if the harmonic constraints should be added to the force field for the flexible overlap optimizations. Default False.

SetShapeOptions
SetShapeOptions(opts: OEShapeOptions) -> None
Sets the options related to OEShapeFunc calculations used in flexible overlap optimization by passing in OEShapeOptions instance.

SetColorOptions
SetColorOptions(opts: OEColorOptions) -> None
Sets the options related to OEColorFunc calculations used in flexible overlap optimization by passing in OEColorOptions instance.

SetOverlapFunc
SetOverlapFunc(func: OEOverlapFuncBase) -> bool
Sets the overlap function by passing in an OEOverlapFuncBase instance. This defines the shape/color interactions to be optimized for overlay.