BALL 1.5.0
Classes | List of all members
BALL::CrystalInfo Class Reference

#include <BALL/XRAY/crystalInfo.h>

Inheritance diagram for BALL::CrystalInfo:
BALL::PersistentObject BALL::Object BALL::AutoDeletable

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 StringgetSpaceGroup () const
 
void setCellDimensions (const Vector3 &dim)
 
void setCellEdgeLengthA (const float &a)
 
const floatgetCellEdgeLengthA () const
 
void setCellEdgeLengthB (const float &b)
 
const floatgetCellEdgeLengthB () const
 
void setCellEdgeLengthC (const float &c)
 
const floatgetCellEdgeLengthC () const
 
void setCellAngles (const Angle &alpha, const Angle &beta, const Angle &gamma)
 
void setCellAngleAlpha (const Angle &alpha)
 
const AnglegetCellAngleAlpha () const
 
void setCellAngleBeta (const Angle &beta)
 
const AnglegetCellAngleBeta () const
 
void setCellAngleGamma (const Angle &gamma)
 
const AnglegetCellAngleGamma () const
 
void setZScore (const int &zscore)
 
const int & getZScore () const
 
Size getNumberOfSymOps () const
 
const Matrix4x4getSymOp (Position p) const
 
Size getNumberOfNCSSymOps () const
 
const Matrix4x4getNCS (Position p) const
 
Matrix4x4getNCS (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 Matrix4x4getCart2Frac () const
 
const Matrix4x4getFrac2Cart () const
 
void setDefaultOptions ()
 
- Public Member Functions inherited from BALL::PersistentObject
 PersistentObject ()
 
virtual ~PersistentObject ()
 
PersistenceManageroperator>> (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 Objectoperator= (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< Matrix4x4ncs_symops_
 
vector< boolncs_isgiven_
 
vector< Matrix4x4sg_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::IndexOverflowif 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::IndexOverflowif p >= getNumberOfNCSSymOps()

◆ getNCS() [2/2]

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

Returns the p-th NCS

Exceptions
Exception::IndexOverflowif 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::IndexOverflowif p >= getNumberOfNCSSymOps()

◆ isgivenNCS()

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

Returns true is the p-th NCS is given

Exceptions
Exception::IndexOverflowif 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.