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