BALL::FDPB::DielectricSmoothing

BALL::FDPB::DielectricSmoothing Struct Reference

#include <BALL/SOLVATION/poissonBoltzmann.h>

List of all members.


Static Public Attributes

static const String NONE
static const String UNIFORM
static const String HARMONIC

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::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:

\[ \varepsilon_0 = \frac{1}{\sum_{i=1}^{26} \frac{1}{\varepsilon_i} + \frac{1}{\varepsilon_0}} \]

const String BALL::FDPB::DielectricSmoothing::NONE [static]

Do not perform any smoothing

const String BALL::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:

\[ \varepsilon_0 = \frac{1}{27} \left( \sum_{i=1}^{26} \varepsilon_i + \varepsilon_0 \right) \]