VaspBox Class Reference

Inheritance diagram for VaspBox:

List of all members.

Public Member Functions
	VaspBox ()
void	potential ()
virtual void	initvars ()
virtual void	initparser ()
virtual int	exec (char *name)
void	readoutcarstress ()
int	searchstringfromfile (char *inLine, const char *match, int len, FILE *fp)
void	calgh ()
void	movebox ()
void	scalebox ()
void	writeZXCGR ()
Public Attributes
char	outcarfile [500]
char	zxcgrfile [500]
double	vaspstress [6]
double	dstress [6]
double	dstrain [6]
double	Scompliance [6][6]
Matrix33	gh
double	vaspboxstepsize

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Detailed Description

Definition at line 12 of file vaspbox.cpp.

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Constructor & Destructor Documentation

VaspBox::VaspBox

(

)

[inline]

Definition at line 22 of file vaspbox.cpp.

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Member Function Documentation

void VaspBox::calgh

(

)

Definition at line 134 of file vaspbox.cpp.

References MDFrame::_EXTSTRESS, Matrix33::clear(), dstrain, dstress, gh, Scompliance, vaspboxstepsize, and vaspstress.

Referenced by movebox().

int VaspBox::exec

(

char *

name

)

[virtual]

Reimplemented from MDFrame.

Definition at line 57 of file vaspbox.cpp.

References bindcommand, MDFrame::exec(), movebox(), readoutcarstress(), and scalebox().

void VaspBox::initparser

(

)

[virtual]

Reimplemented from MDFrame.

Definition at line 47 of file vaspbox.cpp.

References Organizer::bindvar(), DOUBLE, outcarfile, Scompliance, STRING, vaspboxstepsize, and zxcgrfile.

virtual void VaspBox::initvars

(

)

[inline, virtual]

Reimplemented from MDFrame.

Definition at line 30 of file vaspbox.cpp.

References MDFrame::_RLIST.

Referenced by main_master().

void VaspBox::movebox

(

)

Definition at line 214 of file vaspbox.cpp.

References calgh(), gh, and writeZXCGR().

Referenced by exec().

void VaspBox::potential

(

)

[inline, virtual]

Reimplemented from MDFrame.

Definition at line 24 of file vaspbox.cpp.

void VaspBox::readoutcarstress

(

)

Definition at line 82 of file vaspbox.cpp.

References MDFrame::_EPOT, INFO_Printf, NULL, outcarfile, searchstringfromfile(), LFile::SubHomeDir(), and vaspstress.

Referenced by exec().

void VaspBox::scalebox

(

)

Definition at line 226 of file vaspbox.cpp.

References MDFrame::_EXTSTRESS, gh, Scompliance, vaspboxstepsize, vaspstress, and writeZXCGR().

Referenced by exec().

int VaspBox::searchstringfromfile	(	char *	inLine,
		const char *	match,
		int	len,
		FILE *	fp
	)

Definition at line 67 of file vaspbox.cpp.

References NULL.

Referenced by readoutcarstress(), and writeZXCGR().

void VaspBox::writeZXCGR

(

)

Definition at line 163 of file vaspbox.cpp.

References MDFrame::_EPOT, MDFrame::conj_step, gh, NULL, searchstringfromfile(), LFile::SubHomeDir(), vaspstress, and zxcgrfile.

Referenced by movebox(), and scalebox().

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Member Data Documentation

double VaspBox::dstrain[6]

Definition at line 17 of file vaspbox.cpp.

Referenced by calgh().

double VaspBox::dstress[6]

Definition at line 17 of file vaspbox.cpp.

Referenced by calgh().

Matrix33 VaspBox::gh

Definition at line 19 of file vaspbox.cpp.

Referenced by calgh(), movebox(), scalebox(), and writeZXCGR().

char VaspBox::outcarfile[500]

Definition at line 15 of file vaspbox.cpp.

Referenced by initparser(), and readoutcarstress().

double VaspBox::Scompliance[6][6]

Definition at line 18 of file vaspbox.cpp.

Referenced by calgh(), initparser(), and scalebox().

double VaspBox::vaspboxstepsize

Definition at line 20 of file vaspbox.cpp.

Referenced by calgh(), initparser(), and scalebox().

double VaspBox::vaspstress[6]

Definition at line 17 of file vaspbox.cpp.

Referenced by calgh(), readoutcarstress(), scalebox(), and writeZXCGR().

char VaspBox::zxcgrfile[500]

Definition at line 16 of file vaspbox.cpp.

Referenced by initparser(), and writeZXCGR().

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

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