LJBONDFrame Class Reference

#include <ljbond.h>

Inheritance diagram for LJBONDFrame:

List of all members.

Public Member Functions
	LJBONDFrame ()
void	lennard_jones_bond ()
virtual void	potential ()
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *name)
virtual void	calcprop ()
virtual void	Alloc ()
void	initLJ ()
void	makelipids ()
void	linklipids ()
Public Attributes
double	_ALJ [MAXSP][MAXSP]
double	_BLJ [MAXSP][MAXSP]
double	ALJ [MAXSP][MAXSP]
double	BLJ [MAXSP][MAXSP]
double	Uc [MAXSP][MAXSP]
double	DUDRc [MAXSP][MAXSP]
double	LJ_RC
double	BOND_R0
double	BOND_K
int *	num_bonds
int *	bond_index

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Detailed Description

Definition at line 27 of file ljbond.h.

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Constructor & Destructor Documentation

LJBONDFrame::LJBONDFrame

(

)

[inline]

Definition at line 43 of file ljbond.h.

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Member Function Documentation

void LJBONDFrame::Alloc

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 45 of file ljbond.cpp.

References MDFrame::_NP, MDFrame::allocmultiple, bond_index, MAXNUMBOND, num_bonds, and Realloc.

Referenced by makelipids().

void LJBONDFrame::calcprop

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 106 of file ljbond.cpp.

int LJBONDFrame::exec

(

char *

name

)

[virtual]

Reimplemented from MDFrame.

Definition at line 36 of file ljbond.cpp.

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

void LJBONDFrame::initLJ

(

)

Definition at line 77 of file ljbond.cpp.

References _ALJ, _BLJ, MDFrame::_RLIST, MDFrame::_SKIN, ALJ, BLJ, DUDRc, LJ_ENERGY, LJ_LENGTH, LJ_RC, MAXSP, POW12, POW6, and Uc.

Referenced by exec().

void LJBONDFrame::initparser

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 15 of file ljbond.cpp.

References _ALJ, _BLJ, Organizer::bindvar(), BOND_K, BOND_R0, DOUBLE, LJ_RC, MAXSP, and s.

void LJBONDFrame::initvars

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 59 of file ljbond.cpp.

References _ALJ, _BLJ, MDFrame::_RLIST, MDFrame::_SKIN, BOND_K, BOND_R0, LJ_LENGTH, LJ_RC, and MAXSP.

void LJBONDFrame::lennard_jones_bond

(

)

Definition at line 111 of file ljbond.cpp.

References MDFrame::_EPOT, MDFrame::_EPOT_IND, MDFrame::_F, MDFrame::_NP, MDFrame::_SR, ALJ, BLJ, bond_index, BOND_K, BOND_R0, Vector3::clear(), DUDRc, DUMP, HIG, LJ_RC, MAXNUMBOND, MDFrame::nindex, MDFrame::nn, NOR, Vector3::norm2(), num_bonds, refreshneighborlist, MDFrame::species, SQR, Vector3::subint(), and Uc.

Referenced by potential().

void LJBONDFrame::linklipids

(

)

Definition at line 222 of file ljbond.cpp.

References bond_index, MDFrame::input, int(), MAXNUMBOND, and num_bonds.

Referenced by exec(), and makelipids().

void LJBONDFrame::makelipids

(

)

Definition at line 262 of file ljbond.cpp.

References MDFrame::_NP, MDFrame::_SR, Alloc(), MDFrame::input, int(), Matrix33::inv(), linklipids(), Vector3::norm(), Vector3::set(), and MDFrame::species.

Referenced by exec().

void LJBONDFrame::potential

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 331 of file ljbond.cpp.

References lennard_jones_bond().

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Member Data Documentation

double LJBONDFrame::_ALJ[MAXSP][MAXSP]

Definition at line 31 of file ljbond.h.

Referenced by initLJ(), initparser(), and initvars().

double LJBONDFrame::_BLJ[MAXSP][MAXSP]

Definition at line 32 of file ljbond.h.

Referenced by initLJ(), initparser(), and initvars().

double LJBONDFrame::ALJ[MAXSP][MAXSP]

Definition at line 33 of file ljbond.h.

Referenced by initLJ(), and lennard_jones_bond().

double LJBONDFrame::BLJ[MAXSP][MAXSP]

Definition at line 34 of file ljbond.h.

Referenced by initLJ(), and lennard_jones_bond().

int* LJBONDFrame::bond_index

Definition at line 41 of file ljbond.h.

Referenced by Alloc(), lennard_jones_bond(), and linklipids().

double LJBONDFrame::BOND_K

Definition at line 38 of file ljbond.h.

Referenced by initparser(), initvars(), and lennard_jones_bond().

double LJBONDFrame::BOND_R0

Definition at line 38 of file ljbond.h.

Referenced by initparser(), initvars(), and lennard_jones_bond().

double LJBONDFrame::DUDRc[MAXSP][MAXSP]

Definition at line 36 of file ljbond.h.

Referenced by initLJ(), and lennard_jones_bond().

double LJBONDFrame::LJ_RC

Definition at line 37 of file ljbond.h.

Referenced by initLJ(), initparser(), initvars(), and lennard_jones_bond().

int* LJBONDFrame::num_bonds

Definition at line 40 of file ljbond.h.

Referenced by Alloc(), lennard_jones_bond(), and linklipids().

double LJBONDFrame::Uc[MAXSP][MAXSP]

Definition at line 35 of file ljbond.h.

Referenced by initLJ(), and lennard_jones_bond().

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

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