BALL::CrystalInfo Class Reference

#include <BALL/XRAY/crystalInfo.h>

Inheritance diagram for BALL::CrystalInfo:

Classes
struct	Default
struct	Option

Public Member Functions
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
Constructors and Destructor
	CrystalInfo ()
	CrystalInfo (String group, Vector3 dim, Angle alpha, Angle beta, Angle gamma)
	CrystalInfo (const CrystalInfo &ci)
	~CrystalInfo ()
Storable Interface
void	persistentWrite (PersistenceManager &pm, const char *name) const
void	persistentRead (PersistenceManager &pm)
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)

Protected Member Functions
void	calculateMatrices_ ()
bool	retrieveSymOps_ (const String &sg)

Protected Attributes
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_

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 ()

Detailed Description

CrystalInfo class.

Definition at line 36 of file crystalInfo.h.

Constructor & Destructor Documentation

BALL::CrystalInfo::CrystalInfo

(

)

Default constructor

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

Detailed Constructor

BALL::CrystalInfo::CrystalInfo

(

const CrystalInfo &

ci

)

Copy Constructor

BALL::CrystalInfo::~CrystalInfo

(

)

Default Constructor

Member Function Documentation

void BALL::CrystalInfo::calculateMatrices_ ( )

protected

bool BALL::CrystalInfo::eraseNCS

(

Position

p

)

Erase an NCS

Exceptions

Exception::IndexOverflow

if p >= getNumberOfNCSSymOps()

const Matrix4x4& BALL::CrystalInfo::getCart2Frac

(

)

const

const Angle& BALL::CrystalInfo::getCellAngleAlpha

(

)

const

const Angle& BALL::CrystalInfo::getCellAngleBeta

(

)

const

const Angle& BALL::CrystalInfo::getCellAngleGamma

(

)

const

const float& BALL::CrystalInfo::getCellEdgeLengthA

(

)

const

const float& BALL::CrystalInfo::getCellEdgeLengthB

(

)

const

const float& BALL::CrystalInfo::getCellEdgeLengthC

(

)

const

const Matrix4x4& BALL::CrystalInfo::getFrac2Cart

(

)

const

const Matrix4x4& BALL::CrystalInfo::getNCS

(

Position

p

)

const

Returns the p-th NCS

Exceptions

Exception::IndexOverflow

if p >= getNumberOfNCSSymOps()

Matrix4x4& BALL::CrystalInfo::getNCS

(

Position

p

)

Returns a mutable reference to the p-th NCS

Exceptions

Exception::IndexOverflow

if p >= getNumberOfNCSSymOps()

Size BALL::CrystalInfo::getNumberOfNCSSymOps

(

)

const

Size BALL::CrystalInfo::getNumberOfSymOps

(

)

const

const String& BALL::CrystalInfo::getSpaceGroup

(

)

const

const Matrix4x4& BALL::CrystalInfo::getSymOp

(

Position

p

)

const

const int& BALL::CrystalInfo::getZScore

(

)

const

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

Insert an NCS

Exceptions

Exception::IndexOverflow

if p >= getNumberOfNCSSymOps()

bool BALL::CrystalInfo::isgivenNCS

(

Position

p

)

const

Returns true is the p-th NCS is given

Exceptions

Exception::IndexOverflow

if p >= getNumberOfNCSSymOps()

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

virtual

Persistent stream reading.

Reimplemented from BALL::PersistentObject.

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

virtual

Persistent stream writing.

Reimplemented from BALL::PersistentObject.

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

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

protected

void BALL::CrystalInfo::setCellAngleAlpha

(

const Angle &

alpha

)

void BALL::CrystalInfo::setCellAngleBeta

(

const Angle &

beta

)

void BALL::CrystalInfo::setCellAngleGamma

(

const Angle &

gamma

)

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

void BALL::CrystalInfo::setCellDimensions

(

const Vector3 &

dim

)

void BALL::CrystalInfo::setCellEdgeLengthA

(

const float &

a

)

void BALL::CrystalInfo::setCellEdgeLengthB

(

const float &

b

)

void BALL::CrystalInfo::setCellEdgeLengthC

(

const float &

c

)

bool BALL::CrystalInfo::setSpaceGroup

(

const String &

sg

)

void BALL::CrystalInfo::setZScore

(

const int &

zscore

)

Member Data Documentation

Angle BALL::CrystalInfo::alpha_

protected

Definition at line 174 of file crystalInfo.h.

Angle BALL::CrystalInfo::beta_

protected

Definition at line 174 of file crystalInfo.h.

Matrix4x4 BALL::CrystalInfo::cart2frac_

protected

Definition at line 178 of file crystalInfo.h.

Vector3 BALL::CrystalInfo::cell_dimensions_

protected

Definition at line 173 of file crystalInfo.h.

String BALL::CrystalInfo::filename_

protected

Definition at line 176 of file crystalInfo.h.

Matrix4x4 BALL::CrystalInfo::frac2cart_

protected

Definition at line 179 of file crystalInfo.h.

Angle BALL::CrystalInfo::gamma_

protected

Definition at line 174 of file crystalInfo.h.

vector<bool> BALL::CrystalInfo::ncs_isgiven_

protected

Definition at line 182 of file crystalInfo.h.

vector<Matrix4x4> BALL::CrystalInfo::ncs_symops_

protected

Definition at line 181 of file crystalInfo.h.

vector<Matrix4x4> BALL::CrystalInfo::sg_symops_

protected

Definition at line 183 of file crystalInfo.h.

String BALL::CrystalInfo::space_group_

protected

Definition at line 172 of file crystalInfo.h.

int BALL::CrystalInfo::z_score_

protected

Definition at line 175 of file crystalInfo.h.