BMBFrame Class Reference
#include <bmb.h>
Public Member Functions | |
| BMBFrame () | |
| void | born_meyer_buckingham () |
| void | born_meyer_buckingham_Ewald () |
| virtual void | potential () |
| virtual void | initvars () |
| virtual void | initparser () |
| virtual int | exec (char *name) |
| virtual void | calcprop () |
| virtual void | Alloc () |
| void | dope_Yttria () |
Public Attributes | |
| double | BMB_Rc |
Detailed Description
Definition at line 42 of file bmb.h.
Constructor & Destructor Documentation
Member Function Documentation
| void BMBFrame::Alloc | ( | ) | [virtual] |
| void BMBFrame::born_meyer_buckingham | ( | ) |
Definition at line 41 of file bmb.cpp.
References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_F, MDFrame::_NP, MDFrame::_SR, BMB_POT, BMB_Rc, Vector3::clear(), CUBE, DUMP, MDFrame::Ewald_Rcut, MDFrame::fixed, HIG, MDFrame::nindex, MDFrame::nn, NOR, Vector3::norm2(), refreshneighborlist, MDFrame::species, SQR, and Vector3::subint().
Referenced by born_meyer_buckingham_Ewald().
| void BMBFrame::born_meyer_buckingham_Ewald | ( | ) |
Definition at line 118 of file bmb.cpp.
References MDFrame::_EPOT, MDFrame::_EPOT_Ewald, MDFrame::_EPOT_IND, MDFrame::_EPOT_IND_Ewald, MDFrame::_F, MDFrame::_F_Ewald, MDFrame::_NP, MDFrame::_VIRIAL_Ewald, born_meyer_buckingham(), MDFrame::CE(), MDFrame::Ewald_CE_or_PME, and MDFrame::PME().
Referenced by potential().
| void BMBFrame::calcprop | ( | ) | [virtual] |
| void BMBFrame::dope_Yttria | ( | ) |
Definition at line 164 of file bmb.cpp.
References MDFrame::_NP, MDFrame::fixed, MDFrame::freeallatoms(), MDFrame::input, int(), MDFrame::markremovefixedatoms(), MDFrame::removefixedatoms(), and MDFrame::species.
Referenced by exec().
| int BMBFrame::exec | ( | char * | name | ) | [virtual] |
Reimplemented from MDFrame.
Definition at line 18 of file bmb.cpp.
References bindcommand, dope_Yttria(), and MDFrame::exec().
| void BMBFrame::initparser | ( | ) | [virtual] |
| void BMBFrame::initvars | ( | ) | [virtual] |
| void BMBFrame::potential | ( | ) | [virtual] |
Reimplemented from MDFrame.
Definition at line 159 of file bmb.cpp.
References born_meyer_buckingham_Ewald().
Member Data Documentation
| double BMBFrame::BMB_Rc |
The documentation for this class was generated from the following files:
