OEELFCharges

class OEELFCharges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign charges with the user-specified charge engine using the electrostatically least-interacting functional group (ELF) technique.

The input must be a 3D multi-conformer molecule and conform to the requirements of the specified charge engine. Graph-based charge engines are not appropriate for use with ELF because they do not take 3D conformation into account.

The following methods are publicly inherited from OEChargeEngineBase:

operator!= GetName SetRepairRequestedHint
operator== GetRepairRequestedHint TransferCharge
CheckCharges GetRequirements  
CreateCopy IsValid  
GetExpectValidMol SetExpectValidMol  
The following classes derive from this class:

Constructors

OEELFCharges(const OEELFCharges &rhs)
OEELFCharges(const OEChargeEngineBase &chargeEngine,
             unsigned limit=10,
             double percentage=2.0,
             bool selectedConfs=false)

Constructor. Parameters also have getter and setter methods.

GetLimit

unsigned GetLimit() const

Returns the number of diverse conformers to select from the least interacting conformers set.

GetPercentage

double GetPercentage() const

Returns the percentage of input conformers to select as the electrostatically least-interacting set.

GetReturnSelectedConfs

bool GetReturnSelectedConfs() const

Returns true if just the selected diverse conformers will be returned. Otherwise all the original conformers are returned.

SetLimit

void SetLimit(unsigned limit)

Sets the number of diverse conformers to select from the least interacting conformers set in the second step of the ELF algorithm.

SetPercentage

void SetPercentage(double pct)

Sets the percentage of input conformers to select as the electrostatically least-interacting set in the first step of the ELF algorithm.

SetReturnSelectedConfs

void SetReturnSelectedConfs(bool selected=true)

Determines whether only the selected diverse conformers will be returned.