BKSFrame Class Reference
#include <silica-bksmod.h>
Public Member Functions | |
| BKSFrame () | |
| void | bks_mod () |
| virtual void | potential () |
| virtual void | initvars () |
| virtual void | initparser () |
| virtual int | exec (char *name) |
| virtual void | calcprop () |
| void | initBKS () |
Private Attributes | |
| double | _A_00 |
| double | _B_00 |
| double | _C_00 |
| double | _A_01 |
| double | _B_01 |
| double | _C_01 |
| double | _A_11 |
| double | _B_11 |
| double | _C_11 |
| double | _Q_0 |
| double | _Q_1 |
| double | _ALPHA_BKS |
| double | BKS_RC |
| double | _SIG_00 |
| double | _EPS_00 |
| double | _SIG_01 |
| double | _EPS_01 |
| double | _SIG_11 |
| double | _EPS_11 |
Detailed Description
Definition at line 33 of file silica-bksmod.h.
Constructor & Destructor Documentation
| BKSFrame::BKSFrame | ( | ) | [inline] |
Definition at line 49 of file silica-bksmod.h.
Member Function Documentation
| void BKSFrame::bks_mod | ( | ) |
Definition at line 76 of file silica-bksmod.cpp.
References _A_00, _A_01, _A_11, _ALPHA_BKS, _B_00, _B_01, _B_11, _C_00, _C_01, _C_11, MDFrame::_EPOT, MDFrame::_EPOT_IND, _EPS_00, _EPS_01, _EPS_11, MDFrame::_F, MDFrame::_NP, _Q_0, _Q_1, _SIG_00, _SIG_01, _SIG_11, MDFrame::_SR, BKS_RC, Vector3::clear(), DUMP, HIG, M_PI, MDFrame::nindex, MDFrame::nn, NOR, Vector3::norm2(), refreshneighborlist, MDFrame::species, and Vector3::subint().
Referenced by potential().
| void BKSFrame::calcprop | ( | ) | [virtual] |
| int BKSFrame::exec | ( | char * | name | ) | [virtual] |
Reimplemented from MDFrame.
Definition at line 21 of file silica-bksmod.cpp.
References bindcommand, MDFrame::exec(), and initBKS().
| void BKSFrame::initBKS | ( | ) |
| void BKSFrame::initparser | ( | ) | [virtual] |
Reimplemented from MDFrame.
Definition at line 13 of file silica-bksmod.cpp.
References _ALPHA_BKS, Organizer::bindvar(), and DOUBLE.
| void BKSFrame::initvars | ( | ) | [virtual] |
Reimplemented from MDFrame.
Definition at line 28 of file silica-bksmod.cpp.
References MDFrame::_RLIST, MDFrame::_SKIN, BKS_RC, and initBKS().
| void BKSFrame::potential | ( | ) | [virtual] |
Reimplemented from MDFrame.
Definition at line 165 of file silica-bksmod.cpp.
References MDFrame::_EPOT, MDFrame::_EPOT_Ewald, MDFrame::_EPOT_IND, MDFrame::_EPOT_IND_Ewald, MDFrame::_F, MDFrame::_F_Ewald, MDFrame::_NP, MDFrame::_VIRIAL_Ewald, bks_mod(), MDFrame::CE(), MDFrame::Ewald_CE_or_PME, and MDFrame::PME().
Member Data Documentation
double BKSFrame::_A_00 [private] |
double BKSFrame::_A_01 [private] |
double BKSFrame::_A_11 [private] |
double BKSFrame::_ALPHA_BKS [private] |
Definition at line 40 of file silica-bksmod.h.
Referenced by bks_mod(), initBKS(), and initparser().
double BKSFrame::_B_00 [private] |
double BKSFrame::_B_01 [private] |
double BKSFrame::_B_11 [private] |
double BKSFrame::_C_00 [private] |
double BKSFrame::_C_01 [private] |
double BKSFrame::_C_11 [private] |
double BKSFrame::_EPS_00 [private] |
double BKSFrame::_EPS_01 [private] |
double BKSFrame::_EPS_11 [private] |
double BKSFrame::_Q_0 [private] |
double BKSFrame::_Q_1 [private] |
double BKSFrame::_SIG_00 [private] |
double BKSFrame::_SIG_01 [private] |
double BKSFrame::_SIG_11 [private] |
double BKSFrame::BKS_RC [private] |
The documentation for this class was generated from the following files:
- My Documents/Codes/MD++.svn/trunk/src/silica-bksmod.h
- My Documents/Codes/MD++.svn/trunk/src/silica-bksmod.cpp
