SWFrame Class Reference

#include <sw.h>

Inheritance diagram for SWFrame:

List of all members.

Public Member Functions
	SWFrame ()
void	stillinger_weber ()
void	stillinger_weber_energyonly ()
double	stillinger_weber_energyonly (int iatom)
virtual void	potential ()
virtual void	potential_energyonly ()
virtual double	potential_energyonly (int iatom)
virtual void	SWITCHpotential_user (double lambda)
void	stillinger_weber_switch_3body (double lambda)
virtual void	initvars ()
virtual void	initparser ()
	SWFrame ()
void	stillinger_weber ()
void	stillinger_weber_energyonly ()
double	stillinger_weber_energyonly (int iatom)
virtual void	potential ()
virtual void	potential_energyonly ()
virtual double	potential_energyonly (int iatom)
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *name)
virtual void	calcprop ()
void	initLJ ()
	SWFrame ()
void	stillinger_weber ()
virtual void	potential ()
virtual void	initvars ()
	SWFrame ()
void	stillinger_weber ()
virtual void	potential ()
virtual void	initvars ()
Private Attributes
double	psig
double	pepsi
double	aa
double	bb
double	plam
double	pgam
double	acut
double	pss
double	rho
double	rho1
double	acutsq
double	_SW3B_MUL
double	_SW2B_MUL
double	tote2
double	tote3
double	_ALJ
double	_BLJ
double	ALJ
double	BLJ
double	Uc
double	DUDRc
Vector3	tipforce
double	psig_si
double	pepsi_si
double	aa_si
double	bb_si
double	plam_si
double	pgam_si
double	acut_si
double	pss_si
double	psig_au
double	pepsi_au
double	aa_au
double	bb_au
double	plam_au
double	pgam_au
double	acut_au
double	pss_au
double	psig_ge
double	pepsi_ge
double	aa_ge
double	bb_ge
double	plam_ge
double	pgam_ge
double	acut_ge
double	pss_ge

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Detailed Description

Definition at line 14 of file sw.h.

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Constructor & Destructor Documentation

SWFrame::SWFrame

(

)

[inline]

Definition at line 22 of file sw.h.

SWFrame::SWFrame

(

)

[inline]

Definition at line 38 of file swlj.h.

SWFrame::SWFrame

(

)

[inline]

Definition at line 22 of file swsiau.h.

SWFrame::SWFrame

(

)

[inline]

Definition at line 22 of file swsige.h.

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Member Function Documentation

void SWFrame::calcprop

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 60 of file swlj.cpp.

int SWFrame::exec

(

char *

name

)

[virtual]

Reimplemented from MDFrame.

Definition at line 29 of file swlj.cpp.

References bindcommand, MDFrame::exec(), and initLJ().

void SWFrame::initLJ

(

)

Definition at line 52 of file swlj.cpp.

References _ALJ, _BLJ, ALJ, BLJ, DUDRc, LJ_ENERGY, LJ_LENGTH, LJ_RC, POW12, POW6, and Uc.

Referenced by exec().

virtual void SWFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

void SWFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 11 of file sw.cpp.

References _SW2B_MUL, _SW3B_MUL, Organizer::bindvar(), DOUBLE, tote2, and tote3.

virtual void SWFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

virtual void SWFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

virtual void SWFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

void SWFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 22 of file sw.cpp.

References MDFrame::_RLIST, MDFrame::_SKIN, aa, acut, acutsq, bb, DUMP, HIG, MDFrame::incnfile, NOR, pgam, plam, pss, rho, and rho1.

virtual void SWFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

virtual void SWFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

virtual void SWFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

void SWFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 632 of file sw.cpp.

References stillinger_weber().

virtual double SWFrame::potential_energyonly

(

int

iatom

)

[virtual]

Reimplemented from MDFrame.

virtual void SWFrame::potential_energyonly

(

)

[virtual]

Reimplemented from MDFrame.

double SWFrame::potential_energyonly

(

int

iatom

)

[virtual]

Reimplemented from MDFrame.

Definition at line 642 of file sw.cpp.

References stillinger_weber_energyonly().

void SWFrame::potential_energyonly

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 637 of file sw.cpp.

References stillinger_weber_energyonly().

void SWFrame::stillinger_weber

(

)

void SWFrame::stillinger_weber

(

)

void SWFrame::stillinger_weber

(

)

void SWFrame::stillinger_weber

(

)

Definition at line 71 of file sw.cpp.

References MDFrame::_BENDMOMENT, MDFrame::_BENDSIM, MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_EPOT_RMV, MDFrame::_F, MDFrame::_F0, MDFrame::_NP, MDFrame::_R, MDFrame::_RLIST, MDFrame::_SKIN, MDFrame::_SR, _SW2B_MUL, _SW3B_MUL, MDFrame::_TOPOL, MDFrame::_TORQUE, MDFrame::_TORSIONSIM, MDFrame::_VIRIAL_IND, aa, acut, acutsq, Vector3::addnv(), Matrix33::addnvv(), bb, MDFrame::Bond(), Matrix33::clear(), Vector3::clear(), MDFrame::conj_fixdir, DUMP, MDFrame::fixed, MDFrame::fixedatomenergypartition, MDFrame::nindex, MDFrame::nn, NNM, Vector3::norm2(), pgam, plam, pss, refreshneighborlist, rho, rho1, MDFrame::SHtoR(), MDFrame::species, Vector3::subint(), Vector3::subtract(), tote2, tote3, Vector3::x, Vector3::y, and Vector3::z.

Referenced by potential(), and stillinger_weber_switch_3body().

double SWFrame::stillinger_weber_energyonly

(

int

iatom

)

void SWFrame::stillinger_weber_energyonly

(

)

double SWFrame::stillinger_weber_energyonly

(

int

iatom

)

Definition at line 488 of file sw.cpp.

References MDFrame::_EPOT_IND, MDFrame::_EPOT_RMV, MDFrame::_NP, MDFrame::_SR, _SW3B_MUL, aa, acut, acutsq, bb, MDFrame::Bond(), MDFrame::fixed, MDFrame::fixedatomenergypartition, MDFrame::nindex, MDFrame::nn, NNM, Vector3::norm2(), pgam, plam, pss, refreshneighborlist, rho, Vector3::subint(), Vector3::subtract(), tote2, and tote3.

void SWFrame::stillinger_weber_energyonly

(

)

Definition at line 360 of file sw.cpp.

References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_EPOT_RMV, MDFrame::_F, MDFrame::_NP, MDFrame::_SR, _SW3B_MUL, aa, acut, acutsq, bb, MDFrame::Bond(), Vector3::clear(), DUMP, MDFrame::fixed, MDFrame::fixedatomenergypartition, MDFrame::nindex, MDFrame::nn, NNM, Vector3::norm2(), pgam, plam, pss, refreshneighborlist, rho, Vector3::subint(), Vector3::subtract(), tote2, and tote3.

Referenced by potential_energyonly().

void SWFrame::stillinger_weber_switch_3body

(

double

lambda

)

Definition at line 351 of file sw.cpp.

References _SW3B_MUL, MDFrame::dEdlambda, stillinger_weber(), and tote3.

Referenced by SWITCHpotential_user().

void SWFrame::SWITCHpotential_user

(

double

lambda

)

[virtual]

Reimplemented from MDFrame.

Definition at line 346 of file sw.cpp.

References stillinger_weber_switch_3body().

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Member Data Documentation

double SWFrame::_ALJ [private]

Definition at line 31 of file swlj.h.

Referenced by initLJ().

double SWFrame::_BLJ [private]

Definition at line 31 of file swlj.h.

Referenced by initLJ().

double SWFrame::_SW2B_MUL [private]

Definition at line 19 of file sw.h.

Referenced by initparser(), and stillinger_weber().

double SWFrame::_SW3B_MUL [private]

Definition at line 19 of file sw.h.

Referenced by initparser(), stillinger_weber(), stillinger_weber_energyonly(), and stillinger_weber_switch_3body().

double SWFrame::aa [private]

Definition at line 17 of file sw.h.

Referenced by initvars(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::aa_au [private]

Definition at line 18 of file swsiau.h.

double SWFrame::aa_ge [private]

Definition at line 18 of file swsige.h.

double SWFrame::aa_si [private]

Definition at line 17 of file swsiau.h.

double SWFrame::acut [private]

Definition at line 17 of file sw.h.

Referenced by initvars(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::acut_au [private]

Definition at line 18 of file swsiau.h.

double SWFrame::acut_ge [private]

Definition at line 18 of file swsige.h.

double SWFrame::acut_si [private]

Definition at line 17 of file swsiau.h.

double SWFrame::acutsq [private]

Definition at line 18 of file sw.h.

Referenced by initvars(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::ALJ [private]

Definition at line 32 of file swlj.h.

Referenced by initLJ().

double SWFrame::bb [private]

Definition at line 17 of file sw.h.

Referenced by initvars(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::bb_au [private]

Definition at line 18 of file swsiau.h.

double SWFrame::bb_ge [private]

Definition at line 18 of file swsige.h.

double SWFrame::bb_si [private]

Definition at line 17 of file swsiau.h.

double SWFrame::BLJ [private]

Definition at line 32 of file swlj.h.

Referenced by initLJ().

double SWFrame::DUDRc [private]

Definition at line 33 of file swlj.h.

Referenced by initLJ().

double SWFrame::pepsi [private]

Definition at line 17 of file sw.h.

double SWFrame::pepsi_au [private]

Definition at line 18 of file swsiau.h.

double SWFrame::pepsi_ge [private]

Definition at line 18 of file swsige.h.

double SWFrame::pepsi_si [private]

Definition at line 17 of file swsiau.h.

double SWFrame::pgam [private]

Definition at line 17 of file sw.h.

Referenced by initvars(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::pgam_au [private]

Definition at line 18 of file swsiau.h.

double SWFrame::pgam_ge [private]

Definition at line 18 of file swsige.h.

double SWFrame::pgam_si [private]

Definition at line 17 of file swsiau.h.

double SWFrame::plam [private]

Definition at line 17 of file sw.h.

Referenced by initvars(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::plam_au [private]

Definition at line 18 of file swsiau.h.

double SWFrame::plam_ge [private]

Definition at line 18 of file swsige.h.

double SWFrame::plam_si [private]

Definition at line 17 of file swsiau.h.

double SWFrame::psig [private]

Definition at line 17 of file sw.h.

double SWFrame::psig_au [private]

Definition at line 18 of file swsiau.h.

double SWFrame::psig_ge [private]

Definition at line 18 of file swsige.h.

double SWFrame::psig_si [private]

Definition at line 17 of file swsiau.h.

double SWFrame::pss [private]

Definition at line 17 of file sw.h.

Referenced by initvars(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::pss_au [private]

Definition at line 18 of file swsiau.h.

double SWFrame::pss_ge [private]

Definition at line 18 of file swsige.h.

double SWFrame::pss_si [private]

Definition at line 17 of file swsiau.h.

double SWFrame::rho [private]

Definition at line 17 of file sw.h.

Referenced by initvars(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::rho1 [private]

Definition at line 18 of file sw.h.

Referenced by initvars(), and stillinger_weber().

Vector3 SWFrame::tipforce [private]

Definition at line 35 of file swlj.h.

double SWFrame::tote2 [private]

Definition at line 19 of file sw.h.

Referenced by initparser(), stillinger_weber(), and stillinger_weber_energyonly().

double SWFrame::tote3 [private]

Definition at line 19 of file sw.h.

Referenced by initparser(), stillinger_weber(), stillinger_weber_energyonly(), and stillinger_weber_switch_3body().

double SWFrame::Uc [private]

Definition at line 33 of file swlj.h.

Referenced by initLJ().

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The documentation for this class was generated from the following files:

• My Documents/Codes/MD++.svn/trunk/src/sw.h
• My Documents/Codes/MD++.svn/trunk/src/swlj.h
• My Documents/Codes/MD++.svn/trunk/src/swsiau.h
• My Documents/Codes/MD++.svn/trunk/src/swsige.h
• My Documents/Codes/MD++.svn/trunk/src/sw.cpp
• My Documents/Codes/MD++.svn/trunk/src/swlj.cpp
• My Documents/Codes/MD++.svn/trunk/src/swsiau.cpp
• My Documents/Codes/MD++.svn/trunk/src/swsige.cpp