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Classes | Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
BALL::CrystalInfo Class Reference
X-Ray Crystallography

#include <BALL/XRAY/crystalInfo.h>

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

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
 
void setDefaultOptions ()
 
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)
 

Public Attributes

Public Attributes
Options options
 options More...
 

Protected Member Functions

void calculateMatrices_ ()
 
bool retrieveSymOps_ (const String &sg)
 
- Protected Member Functions inherited from BALL::AutoDeletable
 AutoDeletable ()
 
 AutoDeletable (const AutoDeletable &auto_deletable, bool deep=false)
 

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 40 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::IndexOverflowif 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::IndexOverflowif p >= getNumberOfNCSSymOps()
Matrix4x4& BALL::CrystalInfo::getNCS ( Position  p)

Returns a mutable reference to the p-th NCS

Exceptions
Exception::IndexOverflowif 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::IndexOverflowif p >= getNumberOfNCSSymOps()
bool BALL::CrystalInfo::isgivenNCS ( Position  p) const

Returns true is the p-th NCS is given

Exceptions
Exception::IndexOverflowif 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)
void BALL::CrystalInfo::setDefaultOptions ( )

Resets the options to default values.

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 197 of file crystalInfo.h.

Angle BALL::CrystalInfo::beta_
protected

Definition at line 197 of file crystalInfo.h.

Matrix4x4 BALL::CrystalInfo::cart2frac_
protected

Definition at line 201 of file crystalInfo.h.

Vector3 BALL::CrystalInfo::cell_dimensions_
protected

Definition at line 196 of file crystalInfo.h.

String BALL::CrystalInfo::filename_
protected

Definition at line 199 of file crystalInfo.h.

Matrix4x4 BALL::CrystalInfo::frac2cart_
protected

Definition at line 202 of file crystalInfo.h.

Angle BALL::CrystalInfo::gamma_
protected

Definition at line 197 of file crystalInfo.h.

vector<bool> BALL::CrystalInfo::ncs_isgiven_
protected

Definition at line 205 of file crystalInfo.h.

vector<Matrix4x4> BALL::CrystalInfo::ncs_symops_
protected

Definition at line 204 of file crystalInfo.h.

Options BALL::CrystalInfo::options

options

Definition at line 162 of file crystalInfo.h.

vector<Matrix4x4> BALL::CrystalInfo::sg_symops_
protected

Definition at line 206 of file crystalInfo.h.

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.

int BALL::CrystalInfo::z_score_
protected

Definition at line 198 of file crystalInfo.h.

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