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 Member Functions
virtual int	IsA (const char *type)
	Return 1 if this class is the same type of (or a subclass of) the named class. More...
vtkBlueObeliskData *	NewInstance () const
void	PrintSelf (ostream &os, vtkIndent indent)
	Methods invoked by print to print information about the object including superclasses. More...
void	Initialize ()
	Fill this object using an internal vtkBlueObeliskDataParser instance. More...
bool	IsInitialized ()
	Check if this object has been initialized yet. More...
	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 ()
	Access the mutex that protects the arrays during a call to Initialize() More...
virtual unsigned short	GetNumberOfElements ()
	Return the number of elements for which this vtkBlueObeliskData instance contains information. More...
	vtkGetNewMacro (Symbols, vtkStringArray)
	Access the raw arrays stored in this vtkBlueObeliskData. More...
	vtkGetNewMacro (LowerSymbols, vtkStringArray)
	Access the raw arrays stored in this vtkBlueObeliskData. More...
	vtkGetNewMacro (Names, vtkStringArray)
	Access the raw arrays stored in this vtkBlueObeliskData. More...
	vtkGetNewMacro (LowerNames, vtkStringArray)
	Access the raw arrays stored in this vtkBlueObeliskData. More...
	vtkGetNewMacro (PeriodicTableBlocks, vtkStringArray)
	Access the raw arrays stored in this vtkBlueObeliskData. More...
	vtkGetNewMacro (ElectronicConfigurations, vtkStringArray)
	Access the raw arrays stored in this vtkBlueObeliskData. More...
	vtkGetNewMacro (Families, vtkStringArray)
	Access the raw arrays stored in this vtkBlueObeliskData. More...
Public Member Functions inherited from vtkObject
	vtkBaseTypeMacro (vtkObject, vtkObjectBase)
virtual void	DebugOn ()
	Turn debugging output on. More...
virtual void	DebugOff ()
	Turn debugging output off. More...
bool	GetDebug ()
	Get the value of the debug flag. More...
void	SetDebug (bool debugFlag)
	Set the value of the debug flag. More...
virtual void	Modified ()
	Update the modification time for this object. More...
virtual vtkMTimeType	GetMTime ()
	Return this object's modified time. More...
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)
int	InvokeEvent (unsigned long event)
int	InvokeEvent (const char *event)
unsigned long	AddObserver (unsigned long event, vtkCommand *, float priority=0.0f)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
unsigned long	AddObserver (const char *event, vtkCommand *, float priority=0.0f)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
vtkCommand *	GetCommand (unsigned long tag)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
void	RemoveObserver (vtkCommand *)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
void	RemoveObservers (unsigned long event, vtkCommand *)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
void	RemoveObservers (const char *event, vtkCommand *)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
int	HasObserver (unsigned long event, vtkCommand *)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
int	HasObserver (const char *event, vtkCommand *)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, void(T::*callback)(), float priority=0.0f)
	Overloads to AddObserver that allow developers to add class member functions as callbacks for events. More...
template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, void(T::*callback)(vtkObject *, unsigned long, void *), float priority=0.0f)
	Overloads to AddObserver that allow developers to add class member functions as callbacks for events. More...
template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, bool(T::*callback)(vtkObject *, unsigned long, void *), float priority=0.0f)
	Allow user to set the AbortFlagOn() with the return value of the callback method. More...
int	InvokeEvent (unsigned long event, void *callData)
	This method invokes an event and return whether the event was aborted or not. More...
int	InvokeEvent (const char *event, void *callData)
	This method invokes an event and return whether the event was aborted or not. More...
Public Member Functions inherited from vtkObjectBase
const char *	GetClassName () const
	Return the class name as a string. More...
virtual void	Delete ()
	Delete a VTK object. More...
virtual void	FastDelete ()
	Delete a reference to this object. More...
void	InitializeObjectBase ()
void	Print (ostream &os)
	Print an object to an ostream. More...
virtual void	Register (vtkObjectBase *o)
	Increase the reference count (mark as used by another object). More...
virtual void	UnRegister (vtkObjectBase *o)
	Decrease the reference count (release by another object). More...
int	GetReferenceCount ()
	Return the current reference count of this object. More...
void	SetReferenceCount (int)
	Sets the reference count. More...
void	PrintRevisions (ostream &)
	Legacy. More...
virtual void	PrintHeader (ostream &os, vtkIndent indent)
	Methods invoked by print to print information about the object including superclasses. More...
virtual void	PrintTrailer (ostream &os, vtkIndent indent)
	Methods invoked by print to print information about the object including superclasses. More...

Static Public Member Functions
static int	IsTypeOf (const char *type)
static vtkBlueObeliskData *	SafeDownCast (vtkObjectBase *o)
static vtkBlueObeliskData *	New ()
static bool	GenerateHeaderFromXML (std::istream &xml, std::ostream &header)
	Static method to generate the data header file used by this class from the BODR elements.xml. More...
Static Public Member Functions inherited from vtkObject
static vtkObject *	New ()
	Create an object with Debug turned off, modified time initialized to zero, and reference counting on. More...
static void	BreakOnError ()
	This method is called when vtkErrorMacro executes. More...
static void	SetGlobalWarningDisplay (int val)
	This is a global flag that controls whether any debug, warning or error messages are displayed. More...
static void	GlobalWarningDisplayOn ()
	This is a global flag that controls whether any debug, warning or error messages are displayed. More...
static void	GlobalWarningDisplayOff ()
	This is a global flag that controls whether any debug, warning or error messages are displayed. More...
static int	GetGlobalWarningDisplay ()
	This is a global flag that controls whether any debug, warning or error messages are displayed. More...
Static Public Member Functions inherited from vtkObjectBase
static vtkTypeBool	IsTypeOf (const char *name)
	Return 1 if this class type is the same type of (or a subclass of) the named class. More...
static vtkObjectBase *	New ()
	Create an object with Debug turned off, modified time initialized to zero, and reference counting on. More...

Protected Member Functions
virtual vtkObjectBase *	NewInstanceInternal () const
	vtkBlueObeliskData ()
	~vtkBlueObeliskData ()
virtual int	Allocate (vtkIdType sz, vtkIdType ext=1000)
	Allocate enough memory in each array for sz elements. More...
virtual void	Reset ()
	Reset each array. More...
virtual void	Squeeze ()
	Free any unused memory in the member arrays. More...
void	PrintSelfIfExists (const char *, vtkObject *, ostream &, vtkIndent)
Protected Member Functions inherited from vtkObject
	vtkObject ()
	~vtkObject () override
void	RegisterInternal (vtkObjectBase *, vtkTypeBool check) override
void	UnRegisterInternal (vtkObjectBase *, vtkTypeBool check) override
void	InternalGrabFocus (vtkCommand *mouseEvents, vtkCommand *keypressEvents=NULL)
	These methods allow a command to exclusively grab all events. More...
void	InternalReleaseFocus ()
	These methods allow a command to exclusively grab all events. More...
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.

Tests:

vtkBlueObeliskData (Tests)

Definition at line 55 of file vtkBlueObeliskData.h.

Member Typedef Documentation

typedef vtkObject vtkBlueObeliskData::Superclass

Definition at line 58 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 vtkObjectBase.

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

static

virtual vtkObjectBase* vtkBlueObeliskData::NewInstanceInternal ( ) const

protectedvirtual

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 73 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
	)

static bool vtkBlueObeliskData::GenerateHeaderFromXML ( std::istream &  xml, std::ostream &  header  )

static

Static method to generate the data header file used by this class from the BODR elements.xml.

See the GenerateBlueObeliskHeader test in this module.

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 125 of file vtkBlueObeliskData.h.

Member Data Documentation

vtkSimpleMutexLock* vtkBlueObeliskData::WriteMutex

protected

Definition at line 130 of file vtkBlueObeliskData.h.

bool vtkBlueObeliskData::Initialized

protected

Definition at line 131 of file vtkBlueObeliskData.h.

unsigned short vtkBlueObeliskData::NumberOfElements

protected

Definition at line 149 of file vtkBlueObeliskData.h.

MyStdVectorOfVtkAbstractArrays* vtkBlueObeliskData::Arrays

protected

Definition at line 152 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::Symbols

protected

Definition at line 155 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::LowerSymbols

protected

Definition at line 156 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::Names

protected

Definition at line 159 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::LowerNames

protected

Definition at line 160 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::PeriodicTableBlocks

protected

Definition at line 163 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::ElectronicConfigurations

protected

Definition at line 164 of file vtkBlueObeliskData.h.

vtkNew<vtkStringArray> vtkBlueObeliskData::Families

protected

Definition at line 165 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::Masses

protected

Definition at line 168 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::ExactMasses

protected

Definition at line 169 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::IonizationEnergies

protected

Definition at line 170 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::ElectronAffinities

protected

Definition at line 171 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::PaulingElectronegativities

protected

Definition at line 172 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::CovalentRadii

protected

Definition at line 173 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::VDWRadii

protected

Definition at line 174 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::DefaultColors

protected

Definition at line 175 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::BoilingPoints

protected

Definition at line 176 of file vtkBlueObeliskData.h.

vtkNew<vtkFloatArray> vtkBlueObeliskData::MeltingPoints

protected

Definition at line 177 of file vtkBlueObeliskData.h.

vtkNew<vtkUnsignedShortArray> vtkBlueObeliskData::Periods

protected

Definition at line 178 of file vtkBlueObeliskData.h.

vtkNew<vtkUnsignedShortArray> vtkBlueObeliskData::Groups

protected

Definition at line 179 of file vtkBlueObeliskData.h.

---

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

• /home/demarle/Builds/VTK/release/Utilities/Doxygen/dox/Domains/Chemistry/vtkBlueObeliskData.h