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)
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)
Static Public Member Functions
static int	IsTypeOf (const char *type)
static vtkBlueObeliskData *	SafeDownCast (vtkObjectBase *o)
static vtkBlueObeliskData *	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 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
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

Reimplemented from vtkObject.

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 * name ) [static]

Return 1 if this class type 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.

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]

Reimplemented from vtkObject.

virtual vtkObjectBase* vtkBlueObeliskData::NewInstanceInternal ( ) const [protected, virtual]

Reimplemented from vtkObject.

vtkBlueObeliskData* vtkBlueObeliskData::NewInstance ( ) const

Reimplemented from vtkObject.

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]

Create an object with Debug turned off, modified time initialized to zero, and reference counting on.

Reimplemented from vtkObject.

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`
	)		`[protected, virtual]`

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

virtual void vtkBlueObeliskData::Reset ( ) [protected, virtual]

Reset each array.

virtual void vtkBlueObeliskData::Squeeze ( ) [protected, virtual]

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:

dox/Domains/Chemistry/vtkBlueObeliskData.h

Public Types

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Detailed Description

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation

Member Data Documentation