OESpreadMetalCharges
class OESpreadMetalCharges : public OEChargeEngineBase
Charge engine derived from OEChargeEngineBase that spreads partial charges from a metal to its chelation bonding parters.
The following methods are publicly inherited from OEChargeEngineBase:
Constructors
OESpreadMetalCharges(chargeAliquot: float = 0.25,
radiusMargin: float = 0.25,
maxNbrDist: float = 6.0) -> OESpreadMetalCharges
Constructor with input arguments of the incremental amount of charge that should be spread from the metal to each chelating atom (chargeAliquot), the distance beyond the radial-radial distance from which the nearest neighbors cutoff is defined (radiusMargin), and the maximum distance separating the metal and the chelating atoms (maxNbrDist). Parameters also have getter and setter methods.
CreateCopy
CreateCopy() -> OEChargeEngineBase
Creates a copy of the charge engine class. This class does not own the returned memory.
GetChargeAliquot
GetChargeAliquot() -> float
Returns the amount of the charge that will be removed from the metal per chelating atom.
GetMaxNbrDist
GetMaxNbrDist() -> float
Returns the maximum nearest neighbors distance (minus the radiusMargin) from the metal to the chelating atoms.
GetRadiusMargin
GetRadiusMargin() -> float
Returns the extra marginal amount of distance such that two atoms can be considered chelators of each other.
SetChargeAliquot
SetChargeAliquot(aliquot: float) -> None
Sets the amount of charge that should be spread from the metal to each chelating atom.
SetMaxNbrDist
SetMaxNbrDist(distance: float) -> None
Sets the maximum nearest neighbors distance (minus the radiusMargin) from the metal to the chelating atoms.
SetRadiusMargin
SetRadiusMargin(distance: float) -> None
Sets the extra marginal amount of distance that two atoms can be considered chelators of each other.