Subsections

3.12 OEInteractParams

class OEMolPotential::OEInteractParams

The OEInteractParams class provides a general mechanism for retrieving multiple parameters from methods defined in the OEFFParams class. The number and types of parameters required for calculating molecular interactions varies among force fields. To keep the interface consistent among implementations of OEFFParams for various force fields, parameters are stored in the OEInteractParams class. Once parameters have been assigned in an OEInteractParams instance they may be retrieved using OEInteractParams::operator[].

3.12.1 operator[]

double &operator[](unsigned int idx)

This method returns a reference to a double precision floating point value associated with an integer taken from the OEFFParam namespace. The integer argument specifies the type of parameter requested of the OEInteractParams instance. The requested parameter type must match OEFFParams retrieval method to which the OEInteractParams instance was passed. Appropriate parameter types are documented for each force field's OEFFParams class implementation.

3.12.2 Clear

void Clear()

Assigns all parameters to '0.0' in the OEInteractParams instance.

				The CASE Toolkit Version 1.1.1

				The CASE Toolkit Version 1.1.1