class OEELFCharges : public OEChargeEngineBase
Charge engine input to
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:
- The following classes derive from this class:
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.
unsigned GetLimit() const
Returns the number of diverse conformers to select from the least interacting conformers set.
double GetPercentage() const
Returns the percentage of input conformers to select as the electrostatically least-interacting set.
bool GetReturnSelectedConfs() const
true if just the selected diverse conformers will be returned.
Otherwise all the original conformers are returned.
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.
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.
void SetReturnSelectedConfs(bool selected=true)
Determines whether only the selected diverse conformers will be returned.