LJDIMERFrame Class Reference

#include <ljdimer.h>

Inheritance diagram for LJDIMERFrame:

List of all members.

Public Member Functions
	LJDIMERFrame ()
void	lennard_jones_dimer ()
void	find_dimer_indices (int *ind0, int *ind1)
virtual void	potential ()
virtual void	SWITCHpotential_user (double lambda)
void	lennard_jones_dimer_constrained (double R)
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *name)
virtual void	calcprop ()
void	initLJ ()
Private Attributes
double	_ALJ_00
double	_BLJ_00
double	ALJ_00
double	BLJ_00
double	Uc_00
double	DUDRc_00
double	_H_DIMER
double	_W_DIMER
double	H_DIMER
double	W_DIMER
double	R_DIMER
double	F_DIMER
double	F_DIMER_INTERNAL
double	F_DIMER_EXTERNAL

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Detailed Description

Definition at line 22 of file ljdimer.h.

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Constructor & Destructor Documentation

LJDIMERFrame::LJDIMERFrame

(

)

[inline]

Definition at line 32 of file ljdimer.h.

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Member Function Documentation

void LJDIMERFrame::calcprop

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 52 of file ljdimer.cpp.

int LJDIMERFrame::exec

(

char *

name

)

[virtual]

Reimplemented from MDFrame.

Definition at line 24 of file ljdimer.cpp.

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

void LJDIMERFrame::find_dimer_indices	(	int *	ind0,
		int *	ind1
	)

Definition at line 57 of file ljdimer.cpp.

References MDFrame::_NP, and MDFrame::species.

Referenced by lennard_jones_dimer(), and lennard_jones_dimer_constrained().

void LJDIMERFrame::initLJ

(

)

Definition at line 38 of file ljdimer.cpp.

References _ALJ_00, _BLJ_00, _H_DIMER, _W_DIMER, ALJ_00, BLJ_00, DUDRc_00, H_DIMER, INFO_Printf, LJ_ENERGY, LJ_LENGTH, LJ_RC, POW12, POW6, Uc_00, and W_DIMER.

Referenced by exec().

void LJDIMERFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 11 of file ljdimer.cpp.

References _ALJ_00, _BLJ_00, Organizer::bindvar(), DOUBLE, F_DIMER, F_DIMER_EXTERNAL, F_DIMER_INTERNAL, and R_DIMER.

void LJDIMERFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 31 of file ljdimer.cpp.

References MDFrame::_RLIST, MDFrame::_SKIN, and LJ_RC.

void LJDIMERFrame::lennard_jones_dimer

(

)

Definition at line 84 of file ljdimer.cpp.

References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_F, MDFrame::_NP, MDFrame::_SR, ALJ_00, BLJ_00, Vector3::clear(), DUDRc, DUDRc_00, DUMP, F_DIMER_INTERNAL, find_dimer_indices(), H_DIMER, HIG, LJ_RC, MDFrame::nindex, MDFrame::nn, NOR, Vector3::norm2(), R_DIMER, refreshneighborlist, MDFrame::species, SQR, Vector3::subint(), Uc, Uc_00, and W_DIMER.

Referenced by lennard_jones_dimer_constrained(), and potential().

void LJDIMERFrame::lennard_jones_dimer_constrained

(

double

R

)

Definition at line 168 of file ljdimer.cpp.

References MDFrame::_F, MDFrame::_SR, MDFrame::_VSR, MDFrame::dEdlambda, F_DIMER, F_DIMER_EXTERNAL, F_DIMER_INTERNAL, find_dimer_indices(), lennard_jones_dimer(), Vector3::norm(), and Vector3::subint().

Referenced by SWITCHpotential_user().

void LJDIMERFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 222 of file ljdimer.cpp.

References lennard_jones_dimer().

void LJDIMERFrame::SWITCHpotential_user

(

double

lambda

)

[virtual]

Reimplemented from MDFrame.

Definition at line 227 of file ljdimer.cpp.

References lennard_jones_dimer_constrained().

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Member Data Documentation

double LJDIMERFrame::_ALJ_00 [private]

Definition at line 25 of file ljdimer.h.

Referenced by initLJ(), and initparser().

double LJDIMERFrame::_BLJ_00 [private]

Definition at line 25 of file ljdimer.h.

Referenced by initLJ(), and initparser().

double LJDIMERFrame::_H_DIMER [private]

Definition at line 28 of file ljdimer.h.

Referenced by initLJ().

double LJDIMERFrame::_W_DIMER [private]

Definition at line 28 of file ljdimer.h.

Referenced by initLJ().

double LJDIMERFrame::ALJ_00 [private]

Definition at line 25 of file ljdimer.h.

Referenced by initLJ(), and lennard_jones_dimer().

double LJDIMERFrame::BLJ_00 [private]

Definition at line 25 of file ljdimer.h.

Referenced by initLJ(), and lennard_jones_dimer().

double LJDIMERFrame::DUDRc_00 [private]

Definition at line 25 of file ljdimer.h.

Referenced by initLJ(), and lennard_jones_dimer().

double LJDIMERFrame::F_DIMER [private]

Definition at line 28 of file ljdimer.h.

Referenced by initparser(), and lennard_jones_dimer_constrained().

double LJDIMERFrame::F_DIMER_EXTERNAL [private]

Definition at line 28 of file ljdimer.h.

Referenced by initparser(), and lennard_jones_dimer_constrained().

double LJDIMERFrame::F_DIMER_INTERNAL [private]

Definition at line 28 of file ljdimer.h.

Referenced by initparser(), lennard_jones_dimer(), and lennard_jones_dimer_constrained().

double LJDIMERFrame::H_DIMER [private]

Definition at line 28 of file ljdimer.h.

Referenced by initLJ(), and lennard_jones_dimer().

double LJDIMERFrame::R_DIMER [private]

Definition at line 28 of file ljdimer.h.

Referenced by initparser(), and lennard_jones_dimer().

double LJDIMERFrame::Uc_00 [private]

Definition at line 25 of file ljdimer.h.

Referenced by initLJ(), and lennard_jones_dimer().

double LJDIMERFrame::W_DIMER [private]

Definition at line 28 of file ljdimer.h.

Referenced by initLJ(), and lennard_jones_dimer().

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

• My Documents/Codes/MD++.svn/trunk/src/ljdimer.h
• My Documents/Codes/MD++.svn/trunk/src/ljdimer.cpp