#include <BALL/XRAY/crystalInfo.h>

Inheritance diagram for BALL::CrystalInfo:

Classes
struct	Default

struct	Option

Public Member Functions
Constructors and Destructor
	CrystalInfo ()

	CrystalInfo (String group, Vector3 dim, Angle alpha, Angle beta, Angle gamma)

	CrystalInfo (const CrystalInfo &ci)

	~CrystalInfo ()

bool	setSpaceGroup (const String &sg)

const String &	getSpaceGroup () const

void	setCellDimensions (const Vector3 &dim)

void	setCellEdgeLengthA (const float &a)

const float &	getCellEdgeLengthA () const

void	setCellEdgeLengthB (const float &b)

const float &	getCellEdgeLengthB () const

void	setCellEdgeLengthC (const float &c)

const float &	getCellEdgeLengthC () const

void	setCellAngles (const Angle &alpha, const Angle &beta, const Angle &gamma)

void	setCellAngleAlpha (const Angle &alpha)

const Angle &	getCellAngleAlpha () const

void	setCellAngleBeta (const Angle &beta)

const Angle &	getCellAngleBeta () const

void	setCellAngleGamma (const Angle &gamma)

const Angle &	getCellAngleGamma () const

void	setZScore (const int &zscore)

const int &	getZScore () const

Size	getNumberOfSymOps () const

const Matrix4x4 &	getSymOp (Position p) const

Size	getNumberOfNCSSymOps () const

const Matrix4x4 &	getNCS (Position p) const

Matrix4x4 &	getNCS (Position p)

bool	isgivenNCS (Position p) const

bool	insertNCS (Position p, Matrix4x4 ncsm, bool is_given=0)

void	pushbackNCS (Matrix4x4 ncsm, bool is_given=0)

bool	eraseNCS (Position p)

const Matrix4x4 &	getCart2Frac () const

const Matrix4x4 &	getFrac2Cart () const

void	setDefaultOptions ()

Public Member Functions inherited from BALL::PersistentObject
	PersistentObject ()

virtual	~PersistentObject ()

PersistenceManager &	operator>> (PersistenceManager &pm) const

virtual void	finalize ()

Public Member Functions inherited from BALL::Object
	Object ()
	Default constructor. More...

	Object (const Object &object)
	Copy constructor. More...

virtual	~Object ()
	Destructor. More...

virtual void	clear ()
	Clear function of the OCI, doing nothing here. More...

const Object &	operator= (const Object &)

bool	operator== (const Object &object) const

bool	operator!= (const Object &object) const

bool	operator< (const Object &object) const

bool	operator<= (const Object &object) const

bool	operator>= (const Object &object) const

bool	operator> (const Object &object) const

int	compare (const Object &object) const

virtual bool	isValid () const

virtual void	dump (::std::ostream &s=std::cout, Size depth=0) const

Handle	getHandle () const

Public Member Functions inherited from BALL::AutoDeletable
virtual	~AutoDeletable ()

void *	operator new (size_t size)

void	operator delete (void *ptr)

void *	operator new (size_t size, void *ptr)

void	operator delete (void ptr, void )

bool	isAutoDeletable () const

void	setAutoDeletable (bool enable)

Public Attributes
Public Attributes
Options	options
	options More...

Storable Interface
String	space_group_

Vector3	cell_dimensions_

Angle	alpha_

Angle	beta_

Angle	gamma_

int	z_score_

String	filename_

Matrix4x4	cart2frac_

Matrix4x4	frac2cart_

vector< Matrix4x4 >	ncs_symops_

vector< bool >	ncs_isgiven_

vector< Matrix4x4 >	sg_symops_

void	persistentWrite (PersistenceManager &pm, const char *name) const

void	persistentRead (PersistenceManager &pm)

void	calculateMatrices_ ()

bool	retrieveSymOps_ (const String &sg)

Additional Inherited Members
Static Public Member Functions inherited from BALL::Object
static Handle	getNextHandle ()

static Handle	getNewHandle ()

Static Public Member Functions inherited from BALL::AutoDeletable
static void	clearLastPtr ()

Protected Member Functions inherited from BALL::AutoDeletable
	AutoDeletable ()

	AutoDeletable (const AutoDeletable &auto_deletable, bool deep=false)

Detailed Description

CrystalInfo class.

Definition at line 40 of file crystalInfo.h.

Constructor & Destructor Documentation

◆ CrystalInfo() [1/3]

BALL::CrystalInfo::CrystalInfo ( )

Default constructor

◆ CrystalInfo() [2/3]

BALL::CrystalInfo::CrystalInfo	(	String	group,
		Vector3	dim,
		Angle	alpha,
		Angle	beta,
		Angle	gamma
	)

Detailed Constructor

◆ CrystalInfo() [3/3]

BALL::CrystalInfo::CrystalInfo ( const CrystalInfo & ci )

Copy Constructor

◆ ~CrystalInfo()

BALL::CrystalInfo::~CrystalInfo ( )

Default Constructor

Member Function Documentation

◆ calculateMatrices_()

void BALL::CrystalInfo::calculateMatrices_ ( )

protected

◆ eraseNCS()

bool BALL::CrystalInfo::eraseNCS ( Position p )

Erase an NCS

Exceptions

Exception::IndexOverflow if p >= getNumberOfNCSSymOps()

◆ getCart2Frac()

const Matrix4x4 & BALL::CrystalInfo::getCart2Frac ( ) const

◆ getCellAngleAlpha()

const Angle & BALL::CrystalInfo::getCellAngleAlpha ( ) const

◆ getCellAngleBeta()

const Angle & BALL::CrystalInfo::getCellAngleBeta ( ) const

◆ getCellAngleGamma()

const Angle & BALL::CrystalInfo::getCellAngleGamma ( ) const

◆ getCellEdgeLengthA()

const float & BALL::CrystalInfo::getCellEdgeLengthA ( ) const

◆ getCellEdgeLengthB()

const float & BALL::CrystalInfo::getCellEdgeLengthB ( ) const

◆ getCellEdgeLengthC()

const float & BALL::CrystalInfo::getCellEdgeLengthC ( ) const

◆ getFrac2Cart()

const Matrix4x4 & BALL::CrystalInfo::getFrac2Cart ( ) const

◆ getNCS() [1/2]

Matrix4x4 & BALL::CrystalInfo::getNCS ( Position p )

Returns a mutable reference to the p-th NCS

Exceptions

Exception::IndexOverflow if p >= getNumberOfNCSSymOps()

◆ getNCS() [2/2]

const Matrix4x4 & BALL::CrystalInfo::getNCS ( Position p ) const

Returns the p-th NCS

Exceptions

Exception::IndexOverflow if p >= getNumberOfNCSSymOps()

◆ getNumberOfNCSSymOps()

Size BALL::CrystalInfo::getNumberOfNCSSymOps ( ) const

◆ getNumberOfSymOps()

Size BALL::CrystalInfo::getNumberOfSymOps ( ) const

◆ getSpaceGroup()

const String & BALL::CrystalInfo::getSpaceGroup ( ) const

◆ getSymOp()

const Matrix4x4 & BALL::CrystalInfo::getSymOp ( Position p ) const

◆ getZScore()

const int & BALL::CrystalInfo::getZScore ( ) const

◆ insertNCS()

bool BALL::CrystalInfo::insertNCS	(	Position	p,
		Matrix4x4	ncsm,
		bool	is_given = `0`
	)

Insert an NCS

Exceptions

Exception::IndexOverflow if p >= getNumberOfNCSSymOps()

◆ isgivenNCS()

bool BALL::CrystalInfo::isgivenNCS ( Position p ) const

Returns true is the p-th NCS is given

Exceptions

Exception::IndexOverflow if p >= getNumberOfNCSSymOps()

◆ persistentRead()

void BALL::CrystalInfo::persistentRead ( PersistenceManager & pm )

virtual

Persistent stream reading.

Reimplemented from BALL::PersistentObject.

◆ persistentWrite()

void BALL::CrystalInfo::persistentWrite	(	PersistenceManager &	pm,
		const char *	name
	)		const

virtual

Persistent stream writing.

Reimplemented from BALL::PersistentObject.

◆ pushbackNCS()

void BALL::CrystalInfo::pushbackNCS	(	Matrix4x4	ncsm,
		bool	is_given = `0`
	)

◆ retrieveSymOps_()

bool BALL::CrystalInfo::retrieveSymOps_ ( const String & sg )

protected

◆ setCellAngleAlpha()

void BALL::CrystalInfo::setCellAngleAlpha ( const Angle & alpha )

◆ setCellAngleBeta()

void BALL::CrystalInfo::setCellAngleBeta ( const Angle & beta )

◆ setCellAngleGamma()

void BALL::CrystalInfo::setCellAngleGamma ( const Angle & gamma )

◆ setCellAngles()

void BALL::CrystalInfo::setCellAngles	(	const Angle &	alpha,
		const Angle &	beta,
		const Angle &	gamma
	)

◆ setCellDimensions()

void BALL::CrystalInfo::setCellDimensions ( const Vector3 & dim )

◆ setCellEdgeLengthA()

void BALL::CrystalInfo::setCellEdgeLengthA ( const float & a )

◆ setCellEdgeLengthB()

void BALL::CrystalInfo::setCellEdgeLengthB ( const float & b )

◆ setCellEdgeLengthC()

void BALL::CrystalInfo::setCellEdgeLengthC ( const float & c )

◆ setDefaultOptions()

void BALL::CrystalInfo::setDefaultOptions ( )

Resets the options to default values.

◆ setSpaceGroup()

bool BALL::CrystalInfo::setSpaceGroup ( const String & sg )

◆ setZScore()

void BALL::CrystalInfo::setZScore ( const int & zscore )

Member Data Documentation

◆ alpha_

Angle BALL::CrystalInfo::alpha_

protected

Definition at line 197 of file crystalInfo.h.

◆ beta_

Angle BALL::CrystalInfo::beta_

protected

Definition at line 197 of file crystalInfo.h.

◆ cart2frac_

Matrix4x4 BALL::CrystalInfo::cart2frac_

protected

Definition at line 201 of file crystalInfo.h.

◆ cell_dimensions_

Vector3 BALL::CrystalInfo::cell_dimensions_

protected

Definition at line 196 of file crystalInfo.h.

◆ filename_

String BALL::CrystalInfo::filename_

protected

Definition at line 199 of file crystalInfo.h.

◆ frac2cart_

Matrix4x4 BALL::CrystalInfo::frac2cart_

protected

Definition at line 202 of file crystalInfo.h.

◆ gamma_

Angle BALL::CrystalInfo::gamma_

protected

Definition at line 197 of file crystalInfo.h.

◆ ncs_isgiven_

vector<bool> BALL::CrystalInfo::ncs_isgiven_

protected

Definition at line 205 of file crystalInfo.h.

◆ ncs_symops_

vector<Matrix4x4> BALL::CrystalInfo::ncs_symops_

protected

Definition at line 204 of file crystalInfo.h.

◆ options

Options BALL::CrystalInfo::options

options

Definition at line 162 of file crystalInfo.h.

◆ sg_symops_

vector<Matrix4x4> BALL::CrystalInfo::sg_symops_

protected

Definition at line 206 of file crystalInfo.h.

◆ space_group_

String BALL::CrystalInfo::space_group_

protected

Reads, checks and stores the options.

Returns: bool - false if one of the options got an invalid value.; bool - true otherwise

Definition at line 195 of file crystalInfo.h.

◆ z_score_

int BALL::CrystalInfo::z_score_

protected

Definition at line 198 of file crystalInfo.h.

Classes

Public Member Functions

Public Attributes

Storable Interface

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ CrystalInfo() [1/3]

◆ CrystalInfo() [2/3]

◆ CrystalInfo() [3/3]

◆ ~CrystalInfo()

Member Function Documentation

◆ calculateMatrices_()

◆ eraseNCS()

◆ getCart2Frac()

◆ getCellAngleAlpha()

◆ getCellAngleBeta()

◆ getCellAngleGamma()

◆ getCellEdgeLengthA()

◆ getCellEdgeLengthB()

◆ getCellEdgeLengthC()

◆ getFrac2Cart()

◆ getNCS() [1/2]

◆ getNCS() [2/2]

◆ getNumberOfNCSSymOps()

◆ getNumberOfSymOps()

◆ getSpaceGroup()

◆ getSymOp()

◆ getZScore()

◆ insertNCS()

◆ isgivenNCS()

◆ persistentRead()

◆ persistentWrite()

◆ pushbackNCS()

◆ retrieveSymOps_()

◆ setCellAngleAlpha()

◆ setCellAngleBeta()

◆ setCellAngleGamma()

◆ setCellAngles()

◆ setCellDimensions()

◆ setCellEdgeLengthA()

◆ setCellEdgeLengthB()

◆ setCellEdgeLengthC()

◆ setDefaultOptions()

◆ setSpaceGroup()

◆ setZScore()

Member Data Documentation

◆ alpha_

◆ beta_

◆ cart2frac_

◆ cell_dimensions_

◆ filename_

◆ frac2cart_

◆ gamma_

◆ ncs_isgiven_

◆ ncs_symops_

◆ options

◆ sg_symops_

◆ space_group_

◆ z_score_