vtkBlueObeliskData Class Reference

Contains chemical data from the Blue Obelisk Data Repository. More...

#include <vtkBlueObeliskData.h>

Inheritance diagram for vtkBlueObeliskData:

Collaboration diagram for vtkBlueObeliskData:

Public Types
typedef vtkObject	Superclass
Public Types inherited from vtkObject
typedef vtkObjectBase	Superclass

Public Member Functions
virtual int	IsA (const char *type)
vtkBlueObeliskData *	NewInstance () const
void	PrintSelf (ostream &os, vtkIndent indent)
void	Initialize ()
bool	IsInitialized ()
	vtkGetNewMacro (Masses, vtkFloatArray)
	vtkGetNewMacro (ExactMasses, vtkFloatArray)
	vtkGetNewMacro (IonizationEnergies, vtkFloatArray)
	vtkGetNewMacro (ElectronAffinities, vtkFloatArray)
	vtkGetNewMacro (PaulingElectronegativities, vtkFloatArray)
	vtkGetNewMacro (CovalentRadii, vtkFloatArray)
	vtkGetNewMacro (VDWRadii, vtkFloatArray)
	vtkGetNewMacro (DefaultColors, vtkFloatArray)
	vtkGetNewMacro (BoilingPoints, vtkFloatArray)
	vtkGetNewMacro (MeltingPoints, vtkFloatArray)
	vtkGetNewMacro (Periods, vtkUnsignedShortArray)
	vtkGetNewMacro (Groups, vtkUnsignedShortArray)
virtual vtkSimpleMutexLock *	GetWriteMutex ()
virtual unsigned short	GetNumberOfElements ()
	vtkGetNewMacro (Symbols, vtkStringArray)
	vtkGetNewMacro (LowerSymbols, vtkStringArray)
	vtkGetNewMacro (Names, vtkStringArray)
	vtkGetNewMacro (LowerNames, vtkStringArray)
	vtkGetNewMacro (PeriodicTableBlocks, vtkStringArray)
	vtkGetNewMacro (ElectronicConfigurations, vtkStringArray)
	vtkGetNewMacro (Families, vtkStringArray)
Public Member Functions inherited from vtkObject
vtkObject *	NewInstance () const
virtual void	DebugOn ()
virtual void	DebugOff ()
bool	GetDebug ()
void	SetDebug (bool debugFlag)
virtual void	Modified ()
virtual unsigned long	GetMTime ()
unsigned long	AddObserver (unsigned long event, vtkCommand *, float priority=0.0f)
unsigned long	AddObserver (const char *event, vtkCommand *, float priority=0.0f)
vtkCommand *	GetCommand (unsigned long tag)
void	RemoveObserver (vtkCommand *)
void	RemoveObservers (unsigned long event, vtkCommand *)
void	RemoveObservers (const char *event, vtkCommand *)
int	HasObserver (unsigned long event, vtkCommand *)
int	HasObserver (const char *event, vtkCommand *)
void	RemoveObserver (unsigned long tag)
void	RemoveObservers (unsigned long event)
void	RemoveObservers (const char *event)
void	RemoveAllObservers ()
int	HasObserver (unsigned long event)
int	HasObserver (const char *event)
template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, void(T::*callback)(), float priority=0.0f)
template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, void(T::*callback)(vtkObject *, unsigned long, void *), float priority=0.0f)
template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, bool(T::*callback)(vtkObject *, unsigned long, void *), float priority=0.0f)
int	InvokeEvent (unsigned long event, void *callData)
int	InvokeEvent (const char *event, void *callData)
int	InvokeEvent (unsigned long event)
int	InvokeEvent (const char *event)
Public Member Functions inherited from vtkObjectBase
const char *	GetClassName () const
virtual void	Delete ()
virtual void	FastDelete ()
void	Print (ostream &os)
virtual void	Register (vtkObjectBase *o)
virtual void	UnRegister (vtkObjectBase *o)
void	SetReferenceCount (int)
void	PrintRevisions (ostream &)
virtual void	PrintHeader (ostream &os, vtkIndent indent)
virtual void	PrintTrailer (ostream &os, vtkIndent indent)
int	GetReferenceCount ()

Static Public Member Functions
static int	IsTypeOf (const char *type)
static vtkBlueObeliskData *	SafeDownCast (vtkObjectBase *o)
static vtkBlueObeliskData *	New ()
Static Public Member Functions inherited from vtkObject
static int	IsTypeOf (const char *type)
static vtkObject *	SafeDownCast (vtkObjectBase *o)
static vtkObject *	New ()
static void	BreakOnError ()
static void	SetGlobalWarningDisplay (int val)
static void	GlobalWarningDisplayOn ()
static void	GlobalWarningDisplayOff ()
static int	GetGlobalWarningDisplay ()
Static Public Member Functions inherited from vtkObjectBase
static int	IsTypeOf (const char *name)
static vtkObjectBase *	New ()

Protected Member Functions
virtual vtkObjectBase *	NewInstanceInternal () const
	vtkBlueObeliskData ()
	~vtkBlueObeliskData ()
virtual int	Allocate (vtkIdType sz, vtkIdType ext=1000)
virtual void	Reset ()
virtual void	Squeeze ()
void	PrintSelfIfExists (const char *, vtkObject *, ostream &, vtkIndent)
Protected Member Functions inherited from vtkObject
	vtkObject ()
virtual	~vtkObject ()
virtual void	RegisterInternal (vtkObjectBase *, int check)
virtual void	UnRegisterInternal (vtkObjectBase *, int check)
void	InternalGrabFocus (vtkCommand *mouseEvents, vtkCommand *keypressEvents=NULL)
void	InternalReleaseFocus ()
Protected Member Functions inherited from vtkObjectBase
	vtkObjectBase ()
virtual	~vtkObjectBase ()
virtual void	CollectRevisions (ostream &)
virtual void	ReportReferences (vtkGarbageCollector *)
	vtkObjectBase (const vtkObjectBase &)
void	operator= (const vtkObjectBase &)

Protected Attributes
vtkSimpleMutexLock *	WriteMutex
bool	Initialized
unsigned short	NumberOfElements
MyStdVectorOfVtkAbstractArrays *	Arrays
vtkNew< vtkStringArray >	Symbols
vtkNew< vtkStringArray >	LowerSymbols
vtkNew< vtkStringArray >	Names
vtkNew< vtkStringArray >	LowerNames
vtkNew< vtkStringArray >	PeriodicTableBlocks
vtkNew< vtkStringArray >	ElectronicConfigurations
vtkNew< vtkStringArray >	Families
vtkNew< vtkFloatArray >	Masses
vtkNew< vtkFloatArray >	ExactMasses
vtkNew< vtkFloatArray >	IonizationEnergies
vtkNew< vtkFloatArray >	ElectronAffinities
vtkNew< vtkFloatArray >	PaulingElectronegativities
vtkNew< vtkFloatArray >	CovalentRadii
vtkNew< vtkFloatArray >	VDWRadii
vtkNew< vtkFloatArray >	DefaultColors
vtkNew< vtkFloatArray >	BoilingPoints
vtkNew< vtkFloatArray >	MeltingPoints
vtkNew< vtkUnsignedShortArray >	Periods
vtkNew< vtkUnsignedShortArray >	Groups
Protected Attributes inherited from vtkObject
bool	Debug
vtkTimeStamp	MTime
vtkSubjectHelper *	SubjectHelper
Protected Attributes inherited from vtkObjectBase
vtkAtomicInt32	ReferenceCount
vtkWeakPointerBase **	WeakPointers

Friends
class	vtkBlueObeliskDataParser

Detailed Description

Contains chemical data from the Blue Obelisk Data Repository.

The Blue Obelisk Data Repository is a free, open repository of chemical information. This class is a container for this information.

Note

This class contains only the raw arrays parsed from the BODR. For more convenient access to this data, use the vtkPeriodicTable class.

If you must use this class directly, consider using the static vtkBlueObeliskData object accessible through vtkPeriodicTable::GetBlueObeliskData(). This object is automatically populated on the first instantiation of vtkPeriodicTable.

Definition at line 51 of file vtkBlueObeliskData.h.

Member Typedef Documentation

typedef vtkObject vtkBlueObeliskData::Superclass

Definition at line 54 of file vtkBlueObeliskData.h.

Constructor & Destructor Documentation

vtkBlueObeliskData::vtkBlueObeliskData ( )

protected

vtkBlueObeliskData::~vtkBlueObeliskData ( )

protected

Member Function Documentation

static int vtkBlueObeliskData::IsTypeOf ( const char *  type )

static

virtual int vtkBlueObeliskData::IsA ( const char *  name )

virtual

Return 1 if this class is the same type of (or a subclass of) the named class. Returns 0 otherwise. This method works in combination with vtkTypeMacro found in vtkSetGet.h.

Reimplemented from vtkObject.

static vtkBlueObeliskData* vtkBlueObeliskData::SafeDownCast ( vtkObjectBase *  o )

static

virtual vtkObjectBase* vtkBlueObeliskData::NewInstanceInternal ( ) const

protectedvirtual

Reimplemented from vtkObject.

vtkBlueObeliskData* vtkBlueObeliskData::NewInstance

(

)

const

void vtkBlueObeliskData::PrintSelf ( ostream &  os, vtkIndent  indent  )

virtual

Methods invoked by print to print information about the object including superclasses. Typically not called by the user (use Print() instead) but used in the hierarchical print process to combine the output of several classes.

Reimplemented from vtkObject.

static vtkBlueObeliskData* vtkBlueObeliskData::New ( )

static

void vtkBlueObeliskData::Initialize

(

)

Fill this object using an internal vtkBlueObeliskDataParser instance. Check that the vtkSimpleMutexLock GetWriteMutex() is locked before calling this method on a static instance in a multithreaded environment.

bool vtkBlueObeliskData::IsInitialized ( )

inline

Check if this object has been initialized yet.

Definition at line 65 of file vtkBlueObeliskData.h.

virtual vtkSimpleMutexLock* vtkBlueObeliskData::GetWriteMutex ( )

virtual

Access the mutex that protects the arrays during a call to Initialize()

virtual unsigned short vtkBlueObeliskData::GetNumberOfElements ( )

virtual

Return the number of elements for which this vtkBlueObeliskData instance contains information.

vtkBlueObeliskData::vtkGetNewMacro	(	Symbols	,
		vtkStringArray
	)

Access the raw arrays stored in this vtkBlueObeliskData.

vtkBlueObeliskData::vtkGetNewMacro	(	LowerSymbols	,
		vtkStringArray
	)

Access the raw arrays stored in this vtkBlueObeliskData.

vtkBlueObeliskData::vtkGetNewMacro	(	Names	,
		vtkStringArray
	)

Access the raw arrays stored in this vtkBlueObeliskData.

vtkBlueObeliskData::vtkGetNewMacro	(	LowerNames	,
		vtkStringArray
	)

Access the raw arrays stored in this vtkBlueObeliskData.

vtkBlueObeliskData::vtkGetNewMacro	(	PeriodicTableBlocks	,
		vtkStringArray
	)

Access the raw arrays stored in this vtkBlueObeliskData.

vtkBlueObeliskData::vtkGetNewMacro	(	ElectronicConfigurations	,
		vtkStringArray
	)

Access the raw arrays stored in this vtkBlueObeliskData.

vtkBlueObeliskData::vtkGetNewMacro	(	Families	,
		vtkStringArray
	)

Access the raw arrays stored in this vtkBlueObeliskData.

vtkBlueObeliskData::vtkGetNewMacro	(	Masses	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	ExactMasses	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	IonizationEnergies	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	ElectronAffinities	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	PaulingElectronegativities	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	CovalentRadii	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	VDWRadii	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	DefaultColors	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	BoilingPoints	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	MeltingPoints	,
		vtkFloatArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	Periods	,
		vtkUnsignedShortArray
	)

vtkBlueObeliskData::vtkGetNewMacro	(	Groups	,
		vtkUnsignedShortArray
	)

virtual int vtkBlueObeliskData::Allocate ( vtkIdType  sz, vtkIdType  ext = 1000  )

protectedvirtual

Allocate enough memory in each array for sz elements. ext is not used.

virtual void vtkBlueObeliskData::Reset ( )

protectedvirtual

Reset each array.

virtual void vtkBlueObeliskData::Squeeze ( )

protectedvirtual

Free any unused memory in the member arrays

void vtkBlueObeliskData::PrintSelfIfExists ( const char *  , vtkObject *  , ostream &  , vtkIndent    )

protected

Friends And Related Function Documentation

friend class vtkBlueObeliskDataParser

friend

Definition at line 105 of file vtkBlueObeliskData.h.

Member Data Documentation

vtkSimpleMutexLock* vtkBlueObeliskData::WriteMutex

protected

Definition at line 110 of file vtkBlueObeliskData.h.

bool vtkBlueObeliskData::Initialized

protected

Definition at line 111 of file vtkBlueObeliskData.h.

unsigned short vtkBlueObeliskData::NumberOfElements

protected

Definition at line 123 of file vtkBlueObeliskData.h.

MyStdVectorOfVtkAbstractArrays* vtkBlueObeliskData::Arrays

protected

Definition at line 126 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::Symbols

protected

Definition at line 129 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::LowerSymbols

protected

Definition at line 130 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::Names

protected

Definition at line 133 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::LowerNames

protected

Definition at line 134 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::PeriodicTableBlocks

protected

Definition at line 137 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::ElectronicConfigurations

protected

Definition at line 138 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::Families

protected

Definition at line 139 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::Masses

protected

Definition at line 142 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::ExactMasses

protected

Definition at line 143 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::IonizationEnergies

protected

Definition at line 144 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::ElectronAffinities

protected

Definition at line 145 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::PaulingElectronegativities

protected

Definition at line 146 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::CovalentRadii

protected

Definition at line 147 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::VDWRadii

protected

Definition at line 148 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::DefaultColors

protected

Definition at line 149 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::BoilingPoints

protected

Definition at line 150 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::MeltingPoints

protected

Definition at line 151 of file vtkBlueObeliskData.h.

vtkNew<vtkUnsignedShortArray> vtkBlueObeliskData::Periods

protected

Definition at line 152 of file vtkBlueObeliskData.h.

vtkNew<vtkUnsignedShortArray> vtkBlueObeliskData::Groups

protected

Definition at line 153 of file vtkBlueObeliskData.h.

---

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

• /home/boeckb/code/depot/group-kitware/vtk/build-release/Utilities/Doxygen/dox/Domains/Chemistry/vtkBlueObeliskData.h