tinc::VASPReader Class Reference

Simple class to read VASP files. More...

#include <VASPReader.hpp>

Public Types
enum	VASPOption { USE_INLINE_ELEMENT_NAMES , DONT_VALIDATE_INLINE_NAMES }
enum	VASPMode { VASP_MODE_DIRECT , VASP_MODE_CARTESIAN , VASP_MODE_NONE }

Public Member Functions
	VASPReader (std::string basePath=std::string())
void	ignoreElements (std::vector< std::string > elementsToIgnore)
void	setBasePath (std::string path)
bool	loadFile (std::string fileName)
std::map< std::string, std::vector< float > > &	getAllPositions (bool transform=true)
bool	hasElement (std::string elementType)
void	stackCells (int count)
std::vector< float > &	getElementPositions (std::string elementType, bool transform=true)
void	setOption (VASPOption option, bool enable=true)
void	print ()
al::Vec3d	getNormalizingVector ()
al::Vec3d	getCenteringVector ()

Public Attributes
double	mNorm {0.0}
double	maxX = 0
double	maxY = 0
double	maxZ = 0
double	minX = 0
double	minY = 0
double	minZ = 0

Detailed Description

Simple class to read VASP files.

Definition at line 49 of file VASPReader.hpp.

Member Enumeration Documentation

VASPMode

enum tinc::VASPReader::VASPMode

Enumerator
VASP_MODE_DIRECT
VASP_MODE_CARTESIAN
VASP_MODE_NONE

Definition at line 58 of file VASPReader.hpp.

VASPOption

enum tinc::VASPReader::VASPOption

Enumerator
USE_INLINE_ELEMENT_NAMES
DONT_VALIDATE_INLINE_NAMES

Definition at line 51 of file VASPReader.hpp.

Constructor & Destructor Documentation

VASPReader()

tinc::VASPReader::VASPReader

(

std::string

basePath = std::string()

)

Member Function Documentation

getAllPositions()

std::map<std::string, std::vector<float> >& tinc::VASPReader::getAllPositions

(

bool

transform = true

)

getCenteringVector()

al::Vec3d tinc::VASPReader::getCenteringVector

(

)

getElementPositions()

std::vector<float>& tinc::VASPReader::getElementPositions	(	std::string	elementType,
		bool	transform = true
	)

getNormalizingVector()

al::Vec3d tinc::VASPReader::getNormalizingVector

(

)

hasElement()

bool tinc::VASPReader::hasElement

(

std::string

elementType

)

ignoreElements()

void tinc::VASPReader::ignoreElements

(

std::vector< std::string >

elementsToIgnore

)

loadFile()

bool tinc::VASPReader::loadFile

(

std::string

fileName

)

print()

void tinc::VASPReader::print

(

)

setBasePath()

void tinc::VASPReader::setBasePath

(

std::string

path

)

setOption()

void tinc::VASPReader::setOption	(	VASPOption	option,
		bool	enable = true
	)

stackCells()

void tinc::VASPReader::stackCells

(

int

count

)

Member Data Documentation

maxX

double tinc::VASPReader::maxX = 0

Definition at line 66 of file VASPReader.hpp.

maxY

double tinc::VASPReader::maxY = 0

Definition at line 66 of file VASPReader.hpp.

maxZ

double tinc::VASPReader::maxZ = 0

Definition at line 66 of file VASPReader.hpp.

minX

double tinc::VASPReader::minX = 0

Definition at line 67 of file VASPReader.hpp.

minY

double tinc::VASPReader::minY = 0

Definition at line 67 of file VASPReader.hpp.

minZ

double tinc::VASPReader::minZ = 0

Definition at line 67 of file VASPReader.hpp.

mNorm

double tinc::VASPReader::mNorm {0.0}

Definition at line 65 of file VASPReader.hpp.

---

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

• C:/Users/Andres/source/repos/casm_viewer/external/tinc/include/tinc/VASPReader.hpp