VTK  9.0.1
vtkPeriodicTable.h
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1 /*=========================================================================
2 
3  Program: Visualization Toolkit
4  Module: vtkPeriodicTable.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 =========================================================================*/
26 #ifndef vtkPeriodicTable_h
27 #define vtkPeriodicTable_h
28 
29 #include "vtkDomainsChemistryModule.h" // For export macro
30 #include "vtkNew.h" // Needed for the static data member
31 #include "vtkObject.h"
32 
33 class vtkBlueObeliskData;
34 class vtkColor3f;
35 class vtkLookupTable;
36 class vtkStdString;
37 
38 class VTKDOMAINSCHEMISTRY_EXPORT vtkPeriodicTable : public vtkObject
39 {
40 public:
41  vtkTypeMacro(vtkPeriodicTable, vtkObject);
42  void PrintSelf(ostream& os, vtkIndent indent) override;
43  static vtkPeriodicTable* New();
44 
46 
52 
56  unsigned short GetNumberOfElements();
57 
62  const char* GetSymbol(unsigned short atomicNum);
63 
67  const char* GetElementName(unsigned short atomicNum);
68 
70 
74  unsigned short GetAtomicNumber(const vtkStdString& str);
75  unsigned short GetAtomicNumber(const char* str);
77 
81  float GetCovalentRadius(unsigned short atomicNum);
82 
87  float GetVDWRadius(unsigned short atomicNum);
88 
93  float GetMaxVDWRadius();
94 
100 
105  void GetDefaultRGBTuple(unsigned short atomicNum, float rgb[3]);
106 
111  vtkColor3f GetDefaultRGBTuple(unsigned short atomicNum);
112 
113 protected:
115  ~vtkPeriodicTable() override;
116 
118 
119 private:
120  vtkPeriodicTable(const vtkPeriodicTable&) = delete;
121  void operator=(const vtkPeriodicTable&) = delete;
122 };
123 
124 #endif
Contains chemical data from the Blue Obelisk Data Repository.
a simple class to control print indentation
Definition: vtkIndent.h:34
map scalar values into colors via a lookup table
abstract base class for most VTK objects
Definition: vtkObject.h:63
Access to information about the elements.
unsigned short GetAtomicNumber(const vtkStdString &str)
Given a case-insensitive string that contains the symbol or name of an element, return the correspond...
float GetMaxVDWRadius()
Given an atomic number, returns the van der Waals radius of the atom.
float GetVDWRadius(unsigned short atomicNum)
Given an atomic number, returns the van der Waals radius of the atom.
~vtkPeriodicTable() override
static vtkPeriodicTable * New()
float GetCovalentRadius(unsigned short atomicNum)
Given an atomic number, return the covalent radius of the atom.
const char * GetSymbol(unsigned short atomicNum)
Given an atomic number, returns the symbol associated with the element.
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
const char * GetElementName(unsigned short atomicNum)
Given an atomic number, returns the name of the element.
static vtkNew< vtkBlueObeliskData > BlueObeliskData
unsigned short GetNumberOfElements()
Returns the number of elements in the periodic table.
void GetDefaultRGBTuple(unsigned short atomicNum, float rgb[3])
Given an atomic number, return the familiar RGB tuple provided by the Blue Obelisk Data Repository.
vtkGetNewMacro(BlueObeliskData, vtkBlueObeliskData)
Access the static vtkBlueObeliskData object for raw access to BODR data.
void GetDefaultLUT(vtkLookupTable *)
Fill the given vtkLookupTable to map atomic numbers to the familiar RGB tuples provided by the Blue O...
unsigned short GetAtomicNumber(const char *str)
vtkColor3f GetDefaultRGBTuple(unsigned short atomicNum)
Given an atomic number, return the familiar RGB tuple provided by the Blue Obelisk Data Repository.
Wrapper around std::string to keep symbols short.
Definition: vtkStdString.h:35