VTK
vtkBlueObeliskData.h
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1/*=========================================================================
2
3 Program: Visualization Toolkit
4 Module: vtkBlueObeliskData.h
5
6 Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
7 All rights reserved.
8 See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
9
10 This software is distributed WITHOUT ANY WARRANTY; without even
11 the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
12 PURPOSE. See the above copyright notice for more information.
13
14=========================================================================*/
39#ifndef vtkBlueObeliskData_h
40#define vtkBlueObeliskData_h
41
42#include "vtkDomainsChemistryModule.h" // For export macro
43#include "vtkObject.h"
44#include "vtkNew.h" // For vtkNew
45
47class vtkFloatArray;
48class vtkStringArray;
51
52// Hidden STL reference: std::vector<vtkAbstractArray*>
53class MyStdVectorOfVtkAbstractArrays;
54
55class VTKDOMAINSCHEMISTRY_EXPORT vtkBlueObeliskData : public vtkObject
56{
57 public:
59 void PrintSelf(ostream& os, vtkIndent indent);
61
68 void Initialize();
69
73 bool IsInitialized() { return this->Initialized;}
74
76
80 vtkGetObjectMacro(WriteMutex, vtkSimpleMutexLock);
82
84
88 vtkGetMacro(NumberOfElements, unsigned short);
90
92
103
114
117
122 static bool GenerateHeaderFromXML(std::istream &xml, std::ostream &header);
123
124 protected:
126
129
132
137 virtual int Allocate(vtkIdType sz, vtkIdType ext=1000);
138
142 virtual void Reset();
143
147 virtual void Squeeze();
148
149 unsigned short NumberOfElements;
150
151 // Lists all arrays
152 MyStdVectorOfVtkAbstractArrays *Arrays;
153
154 // Atomic Symbols
157
158 // Element Names
161
162 // Misc Strings
165 vtkNew<vtkStringArray> Families; // Non-Metal, Noblegas, Metalloids, etc
166
167 // Misc Data
175 vtkNew<vtkFloatArray> DefaultColors; // rgb 3-tuples, [0.0,1.0]
178 vtkNew<vtkUnsignedShortArray> Periods; // Row of periodic table
179 vtkNew<vtkUnsignedShortArray> Groups; // Column of periodic table
180
181 void PrintSelfIfExists(const char *, vtkObject *, ostream&, vtkIndent);
182
183 private:
184 vtkBlueObeliskData(const vtkBlueObeliskData&) VTK_DELETE_FUNCTION;
185 void operator=(const vtkBlueObeliskData&) VTK_DELETE_FUNCTION;
186};
187
188#endif
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.
vtkGetNewMacro(Names, vtkStringArray)
vtkGetNewMacro(Masses, vtkFloatArray)
vtkGetNewMacro(VDWRadii, vtkFloatArray)
unsigned short NumberOfElements
vtkNew< vtkFloatArray > CovalentRadii
void PrintSelf(ostream &os, vtkIndent indent)
Methods invoked by print to print information about the object including superclasses.
vtkGetNewMacro(ElectronAffinities, vtkFloatArray)
vtkGetNewMacro(IonizationEnergies, vtkFloatArray)
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
virtual int Allocate(vtkIdType sz, vtkIdType ext=1000)
Allocate enough memory in each array for sz elements.
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)
vtkNew< vtkFloatArray > ExactMasses
vtkNew< vtkStringArray > PeriodicTableBlocks
vtkNew< vtkStringArray > Names
vtkGetNewMacro(DefaultColors, vtkFloatArray)
vtkNew< vtkStringArray > LowerNames
vtkGetNewMacro(ElectronicConfigurations, vtkStringArray)
MyStdVectorOfVtkAbstractArrays * Arrays
vtkNew< vtkFloatArray > Masses
vtkGetNewMacro(PeriodicTableBlocks, vtkStringArray)
vtkNew< vtkStringArray > Symbols
vtkNew< vtkStringArray > ElectronicConfigurations
vtkGetNewMacro(MeltingPoints, vtkFloatArray)
vtkNew< vtkStringArray > Families
vtkGetNewMacro(LowerNames, vtkStringArray)
vtkSimpleMutexLock * WriteMutex
vtkNew< vtkUnsignedShortArray > Groups
virtual void Squeeze()
Free any unused memory in the member arrays.
vtkGetNewMacro(LowerSymbols, vtkStringArray)
static vtkBlueObeliskData * New()
vtkNew< vtkFloatArray > MeltingPoints
vtkGetNewMacro(PaulingElectronegativities, vtkFloatArray)
void PrintSelfIfExists(const char *, vtkObject *, ostream &, vtkIndent)
vtkNew< vtkFloatArray > DefaultColors
vtkNew< vtkFloatArray > IonizationEnergies
dynamic, self-adjusting array of float
Definition: vtkFloatArray.h:42
a simple class to control print indentation
Definition: vtkIndent.h:40
abstract base class for most VTK objects
Definition: vtkObject.h:60
a vtkAbstractArray subclass for strings
dynamic, self-adjusting array of unsigned short
static const float PaulingElectronegativities[119][1]
static const char * Families[119]
static const unsigned short Periods[119][1]
static const unsigned short Groups[119][1]
static const char * ElectronicConfigurations[119]
static const float CovalentRadii[119][1]
static const float VDWRadii[119][1]
static const char * LowerNames[119]
static const float ElectronAffinities[119][1]
static const char * Names[119]
static const float DefaultColors[119][3]
static const char * PeriodicTableBlocks[119]
static const char * LowerSymbols[119]
static const char * Symbols[119]
static const float MeltingPoints[119][1]
static const float BoilingPoints[119][1]
static const float Masses[119][1]
static const float IonizationEnergies[119][1]
static const float ExactMasses[119][1]
int vtkIdType
Definition: vtkType.h:287