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39 #ifndef vtkBlueObeliskData_h
40 #define vtkBlueObeliskData_h
42 #include "vtkDomainsChemistryModule.h"
53 class MyStdVectorOfVtkAbstractArrays;
88 vtkGetMacro(NumberOfElements,
unsigned short);
vtkGetNewMacro(PaulingElectronegativities, vtkFloatArray)
vtkNew< vtkFloatArray > PaulingElectronegativities
vtkNew< vtkStringArray > Families
static const float VDWRadii[119][1]
vtkGetNewMacro(LowerSymbols, vtkStringArray)
vtkNew< vtkFloatArray > MeltingPoints
vtkNew< vtkStringArray > ElectronicConfigurations
vtkGetNewMacro(DefaultColors, vtkFloatArray)
static const char * LowerSymbols[119]
dynamic, self-adjusting array of unsigned short
vtkNew< vtkStringArray > PeriodicTableBlocks
dynamic, self-adjusting array of float
vtkNew< vtkFloatArray > BoilingPoints
static const char * Families[119]
vtkNew< vtkUnsignedShortArray > Groups
virtual int Allocate(vtkIdType sz, vtkIdType ext=1000)
Allocate enough memory in each array for sz elements.
static const float IonizationEnergies[119][1]
abstract base class for most VTK objects
vtkNew< vtkStringArray > LowerSymbols
static const float Masses[119][1]
bool IsInitialized()
Check if this object has been initialized yet.
static const char * PeriodicTableBlocks[119]
vtkNew< vtkStringArray > LowerNames
vtkGetNewMacro(Symbols, vtkStringArray)
Access the raw arrays stored in this vtkBlueObeliskData.
Fill a vtkBlueObeliskData container with data from the BODR XML dataset.
static const float BoilingPoints[119][1]
virtual void Reset()
Reset each array.
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....
vtkNew< vtkFloatArray > DefaultColors
static const float ElectronAffinities[119][1]
vtkNew< vtkFloatArray > CovalentRadii
vtkGetNewMacro(Groups, vtkUnsignedShortArray)
vtkNew< vtkStringArray > Symbols
static const unsigned short Periods[119][1]
vtkGetNewMacro(IonizationEnergies, vtkFloatArray)
vtkGetNewMacro(VDWRadii, vtkFloatArray)
static const float DefaultColors[119][3]
vtkGetNewMacro(ElectronicConfigurations, vtkStringArray)
vtkSimpleMutexLock * WriteMutex
Contains chemical data from the Blue Obelisk Data Repository.
vtkGetNewMacro(Names, vtkStringArray)
static const float PaulingElectronegativities[119][1]
static const char * LowerNames[119]
a simple class to control print indentation
vtkGetNewMacro(ExactMasses, vtkFloatArray)
vtkGetNewMacro(ElectronAffinities, vtkFloatArray)
vtkGetNewMacro(Periods, vtkUnsignedShortArray)
vtkNew< vtkFloatArray > VDWRadii
vtkNew< vtkUnsignedShortArray > Periods
void PrintSelfIfExists(const char *, vtkObject *, ostream &, vtkIndent)
vtkNew< vtkStringArray > Names
unsigned short NumberOfElements
vtkGetNewMacro(CovalentRadii, vtkFloatArray)
virtual void Squeeze()
Free any unused memory in the member arrays.
vtkNew< vtkFloatArray > IonizationEnergies
static const char * Names[119]
Abstract superclass for all arrays.
static const char * Symbols[119]
static const char * ElectronicConfigurations[119]
vtkGetNewMacro(LowerNames, vtkStringArray)
static vtkBlueObeliskData * New()
void PrintSelf(ostream &os, vtkIndent indent)
Methods invoked by print to print information about the object including superclasses.
static const unsigned short Groups[119][1]
vtkGetNewMacro(MeltingPoints, vtkFloatArray)
vtkNew< vtkFloatArray > ElectronAffinities
static const float MeltingPoints[119][1]
vtkGetNewMacro(BoilingPoints, vtkFloatArray)
void Initialize()
Fill this object using an internal vtkBlueObeliskDataParser instance.
MyStdVectorOfVtkAbstractArrays * Arrays
a vtkAbstractArray subclass for strings
static const float CovalentRadii[119][1]
vtkGetNewMacro(Families, vtkStringArray)
vtkGetNewMacro(Masses, vtkFloatArray)
vtkGetNewMacro(PeriodicTableBlocks, vtkStringArray)
static const float ExactMasses[119][1]
vtkNew< vtkFloatArray > Masses
vtkNew< vtkFloatArray > ExactMasses