OEShapeGridOptions

class OEShapeGridOptions

This class provides an interface to setup options required for calculations using the Grid method.

The OEShapeGridOptions class defines the following public methods:

• GetDerivativeType
• GetGridSpacing
• SetDerivativeType
• SetGridSpacing

Constructors

OEShapeGridOptions()
OEShapeGridOptions(const OEShapeGridOptions&)

Default and copy constructors.

operator=

OEShapeGridOptions &operator=(const OEShapeGridOptions &)

GetDerivativeType

unsigned int GetDerivativeType() const

Gets the current value of the derivative type to be used on Grid method.

GetGridSpacing

double GetGridSpacing() const

Gets the grid spacing to be used on Grid method.

SetDerivativeType

bool SetDerivativeType(const unsigned int)

Set the derivative type to be used on Grid method. The default is OEDerivativeType::NearestValue for shape overlap and OEDerivativeType::Interpolated for color overlap. Alternatives are defined in the OEDerivativeType namespace.

SetGridSpacing

bool SetGridSpacing(const double)

Set the grid spacing to be used on Grid method. By default this is set to 0.25 Å.