OEEonPBOptions

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEEonPBOptions : public OESystem::OEOptions

This class sets up options required for generating PB calculations with OEEonPBFunc.

The OEEonPBOptions class defines the following public methods:

GetDielectric and SetDielectric

GetSaltConcentration and SetSaltConcentration

GetInnerMask and SetInnerMask

GetJoinRef and SetJoinRef

GetOuterMask and SetOuterMask

GetGridSpacing and SetGridSpacing

GetGridBuffer and SetGridBuffer

CreateCopy

Constructors

OEEonPBOptions() -> OEEonPBOptions
OEEonPBOptions(arg2: OEEonPBOptions) -> OEEonPBOptions

Default and copy constructors.

GetDielectric

GetDielectric() -> float

Returns dielectric constant used in PB computation. See SetDielectric method.

SetDielectric

SetDielectric(value: float) -> bool

Sets the dielectric constant in PB computation. Default: 80.0.

GetSaltConcentration

GetSaltConcentration() -> float

Returns salt concentration value in PB computation. See SetSaltConcentration method.

SetSaltConcentration

SetSaltConcentration(value: float) -> bool

Sets salt concentration value in PB computation. Default: 0.04.

GetInnerMask

GetInnerMask() -> float

Returns inner mask in PB computation. See SetInnerMask method.

SetInnerMask

SetInnerMask(value: float) -> bool

Sets the inner mask in PB computation. Default: 0.05.

GetJoinRef

GetJoinRef() -> bool

See SetJoinRef method.

SetJoinRef

SetJoinRef(value: bool) -> bool

Sets flag if molecule should be joint with the reference to form a complex. Default: False

GetOuterMask

GetOuterMask() -> float

Returns the outer mask value in PB computation. See SetOuterMask method.

SetOuterMask

SetOuterMask(value: float) -> bool

Sets the outer mask in PB computation. Default: 0.0005.

GetGridSpacing

GetGridSpacing() -> float

Returns grid spacing used internally in PB computation. See SetGridSpacing method.

SetGridSpacing

SetGridSpacing(value: float) -> bool

Sets the grid spacing for PB computation. Default: 0.75.

GetGridBuffer

GetGridBuffer() -> float

Grid buffer value used in PB computation. See SetGridBuffer method.

SetGridBuffer

SetGridBuffer(value: float) -> bool

Sets the grid buffer value used in PB computation. Default: 6.0.

CreateCopy

CreateCopy() -> OEEonPBOptions

Creates and returns a deep copy of this object.