35 #ifndef __vtkBlueObeliskData_h
36 #define __vtkBlueObeliskData_h
38 #include "vtkDomainsChemistryModule.h"
39 #include "vtkObject.h"
42 class vtkAbstractArray;
45 class vtkSimpleMutexLock;
46 class vtkUnsignedShortArray;
49 class MyStdVectorOfVtkAbstractArrays;
55 void PrintSelf(ostream& os, vtkIndent indent);
70 vtkGetObjectMacro(WriteMutex, vtkSimpleMutexLock);
76 vtkGetMacro(NumberOfElements,
unsigned short);
81 vtkGetNewMacro(Symbols, vtkStringArray);
82 vtkGetNewMacro(LowerSymbols, vtkStringArray);
83 vtkGetNewMacro(Names, vtkStringArray);
84 vtkGetNewMacro(LowerNames, vtkStringArray);
85 vtkGetNewMacro(PeriodicTableBlocks, vtkStringArray);
86 vtkGetNewMacro(ElectronicConfigurations, vtkStringArray);
87 vtkGetNewMacro(Families, vtkStringArray);
90 vtkGetNewMacro(Masses, vtkFloatArray);
91 vtkGetNewMacro(ExactMasses, vtkFloatArray);
92 vtkGetNewMacro(IonizationEnergies, vtkFloatArray);
93 vtkGetNewMacro(ElectronAffinities, vtkFloatArray);
94 vtkGetNewMacro(PaulingElectronegativities, vtkFloatArray);
95 vtkGetNewMacro(CovalentRadii, vtkFloatArray);
96 vtkGetNewMacro(VDWRadii, vtkFloatArray);
97 vtkGetNewMacro(DefaultColors, vtkFloatArray);
98 vtkGetNewMacro(BoilingPoints, vtkFloatArray);
99 vtkGetNewMacro(MeltingPoints, vtkFloatArray);
101 vtkGetNewMacro(Periods, vtkUnsignedShortArray);
102 vtkGetNewMacro(Groups, vtkUnsignedShortArray);
115 virtual int Allocate(vtkIdType sz, vtkIdType ext=1000);
118 virtual void Reset();
121 virtual void Squeeze();
155 void PrintSelfIfExists(
const char *, vtkObject *, ostream&, vtkIndent);
vtkNew< vtkFloatArray > CovalentRadii
vtkNew< vtkStringArray > Names
vtkNew< vtkFloatArray > ElectronAffinities
vtkNew< vtkStringArray > ElectronicConfigurations
vtkNew< vtkFloatArray > Masses
vtkNew< vtkFloatArray > MeltingPoints
vtkNew< vtkUnsignedShortArray > Groups
vtkNew< vtkStringArray > PeriodicTableBlocks
vtkNew< vtkFloatArray > IonizationEnergies
vtkNew< vtkStringArray > Symbols
vtkNew< vtkFloatArray > DefaultColors
vtkNew< vtkStringArray > Families
vtkNew< vtkFloatArray > VDWRadii
vtkNew< vtkFloatArray > BoilingPoints
unsigned short NumberOfElements
vtkNew< vtkStringArray > LowerNames
vtkNew< vtkFloatArray > PaulingElectronegativities
vtkNew< vtkStringArray > LowerSymbols
Fill a vtkBlueObeliskData container with data from the BODR XML dataset.
MyStdVectorOfVtkAbstractArrays * Arrays
vtkNew< vtkUnsignedShortArray > Periods
vtkNew< vtkFloatArray > ExactMasses
vtkSimpleMutexLock * WriteMutex
Contains chemical data from the Blue Obelisk Data Repository.