#include <BALL/SOLVATION/poissonBoltzmann.h>
Static Public Attributes | |
| static const String | NONE |
| static const String | UNIFORM |
| static const String | HARMONIC |
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).
Definition at line 472 of file poissonBoltzmann.h.
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:
![\[ \varepsilon_0 = \frac{1}{\sum_{i=1}^{26} \frac{1}{\varepsilon_i} + \frac{1}{\varepsilon_0}} \]](../../form_90.png)
Definition at line 494 of file poissonBoltzmann.h.
const String BALL::FDPB::DielectricSmoothing::NONE [static] |
Do not perform any smoothing
Definition at line 476 of file poissonBoltzmann.h.
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:
![\[ \varepsilon_0 = \frac{1}{27} \left( \sum_{i=1}^{26} \varepsilon_i + \varepsilon_0 \right) \]](../../form_89.png)
Definition at line 485 of file poissonBoltzmann.h.
1.6.3
