OEHermiteOptions

class OEHermiteOptions

This is an option class for the OEHermite class. It allows the user to input the level of the Hermite expansion NPolyMax, the parameters \(\lambda_x, \lambda_y, \lambda_z\), and whether or not the parameters need to be optimized inside the OEHermite class.

See also

• Shape from Hermite Representation section

• Shape from Hermite expansion examples

Constructors

OEHermiteOptions() -> OEHermiteOptions
OEHermiteOptions(arg2: OEHermiteOptions) -> OEHermiteOptions

Default and copy constructors.

Assignment operator.

GetLambdaX

GetLambdaX() -> float

Returns the value of the \(\lambda_x\) parameter.

GetLambdaY

GetLambdaY() -> float

Returns the value of the \(\lambda_y\) parameter.

GetLambdaZ

GetLambdaZ() -> float

Returns the value of the \(\lambda_z\) parameter.

GetNPolyMax

GetNPolyMax() -> int

Returns the value of the NPolyMax parameter, which controls the level of Hermite expansion. In particular, the lowest value 0 corresponds to a very inaccurate expansion, approximating the entire molecule by a single Gaussian. In the limit NPolyMax \(\rightarrow \infty\), we obtain exact equivalence of the Hermite expansion to the original representation of the molecule.

GetUseOptimalLambdas

GetUseOptimalLambdas() -> bool

When UseOptimalLambdas is True, the parameters \(\lambda_x, \lambda_y, \lambda_z\) of the Hermite expansion will be chosen automatically based on the molecule input and resolution of expansion. Alternatively, when UseOptimalLambdas is False, the current values of the \(\,\lambda_{x,y,z}\,\) parameters will be used instead. Note that the Hermite expansion will converge regardless of the choice of \(\,\lambda_{x,y,z}\,\) as long as NPolyMax is high enough, but in practice, at a given low resolution of Hermite expansion, it is useful to use optimal \(\,\lambda_{x,y,z}\,\) parameters for faster convergence.

SetLambdaX

SetLambdaX(value: float) -> bool

Sets the value of the \(\lambda_x\) parameter. Default: 0.5.

SetLambdaY

SetLambdaY(value: float) -> bool

Sets the value of the \(\lambda_y\) parameter. Default: 0.5.

SetLambdaZ

SetLambdaZ(value: float) -> bool

Sets the value of the \(\lambda_z\) parameter. Default: 0.5.

SetNPolyMax

SetNPolyMax(value: int) -> bool

Sets the value of the NPolyMax parameter. Default: 4.

SetUseOptimalLambdas

SetUseOptimalLambdas(value: bool) -> bool

Sets the value of the UseOptimalLambdas parameter. Default: True.