BALL::FDPB::FDPB::DielectricSmoothing Struct Reference
Constants to define the dielectric smoothing methods. More...#include <poissonBoltzmann.h>
Static Public Attributes |
|
| static const String | NONE |
| Do not perform any
smoothing. |
|
| static const String | UNIFORM |
| Uniform smoothing. |
|
| static const String | HARMONIC |
| Harmonic smoothing. |
|
Detailed Description
Constants to define the dielectric smoothing methods.To increase the accuracy of a FDPB calculation it prooved advantageous to smooth the discrete values for the dielectric constant on the grid. We recommend the use of harmonic smoothing (which happens to be the default Default::dielectric_smoothing).
Member Data Documentation
const String
BALL::FDPB::FDPB::DielectricSmoothing::HARMONIC
[static] |
Harmonic smoothing.
This method assigns the harmonic average of the point's value and its 26 next grid neighbours to the grid point:
![\[ \varepsilon_0 = \frac{1}{\sum_{i=1}^{26} \frac{1}{\varepsilon_i} + \frac{1}{\varepsilon_0}} \]](form_78.png)
const String
BALL::FDPB::FDPB::DielectricSmoothing::UNIFORM
[static] |
Uniform smoothing.
This method assigns the arithmetic average of the point's value and its 26 next grid neighbours to the grid point:
![\[ \varepsilon_0 = \frac{1}{27} \left( \sum_{i=1}^{26} \varepsilon_i + \varepsilon_0 \right) \]](form_77.png)
