OEFFParamΒΆ

Attention

This API is currently available in C++ and Python.

This namespace contains constants used to define integer constants that are used to retrieve force field parameters. The OEFFParams base class has a number of parameter retrieval methods which take a reference to an OEInteractParams as their first argument. If parameters are correctly identified for a particular interaction (indicated by a boolean ‘true’ return value of the retrieval method) then they are stored in the OEInteractParams reference. The contents of the OEInteractParams instance containing the force field parameters can then be queried by passing the appropriate value from the OEFFParam namespace to OEInteractParams::operator[]. Below are given the numerical values for all integer constants in the OEFFParam namespace.

r0

0

EqDist

0

EqDistance

0

StretchConst

1

k

1

rij

0

ContactDist

0

Epsilon

1

eps

1

a0

0

EqAngle

0

BendConst

1

ka

1

kb1

1

StretchBendConst1

1

StretchBendConst2

2

kb2

2

r1

3

r2

4

OutOfPlaneConst

0

OOP

0

V1

0

V2

1

V3

2

v1

0

v2

1

v3

2

ko

0