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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 =========================================================================*/
29 #ifndef vtkPeriodicTable_h
30 #define vtkPeriodicTable_h
31 
32 #include "vtkDomainsChemistryModule.h" // For export macro
33 #include "vtkObject.h"
34 #include "vtkNew.h" // Needed for the static data member
35 
36 class vtkBlueObeliskData;
37 class vtkColor3f;
38 class vtkLookupTable;
39 class vtkStdString;
40 
41 class VTKDOMAINSCHEMISTRY_EXPORT vtkPeriodicTable : public vtkObject
42 {
43 public:
44  vtkTypeMacro(vtkPeriodicTable, vtkObject);
45  void PrintSelf(ostream& os, vtkIndent indent) override;
46  static vtkPeriodicTable * New();
47 
49 
55 
59  unsigned short GetNumberOfElements();
60 
65  const char * GetSymbol(unsigned short atomicNum);
66 
70  const char * GetElementName(unsigned short atomicNum);
71 
73 
77  unsigned short GetAtomicNumber(const vtkStdString &str);
78  unsigned short GetAtomicNumber(const char *str);
80 
84  float GetCovalentRadius(unsigned short atomicNum);
85 
90  float GetVDWRadius(unsigned short atomicNum);
91 
96  float GetMaxVDWRadius();
97 
103 
108  void GetDefaultRGBTuple(unsigned short atomicNum, float rgb[3]);
109 
114  vtkColor3f GetDefaultRGBTuple(unsigned short atomicNum);
115 
116 protected:
118  ~vtkPeriodicTable() override;
119 
121 
122 private:
123  vtkPeriodicTable(const vtkPeriodicTable&) = delete;
124  void operator=(const vtkPeriodicTable&) = delete;
125 };
126 
127 #endif
vtkPeriodicTable::New
static vtkPeriodicTable * New()
vtkColor3f
Definition: vtkColor.h:223
vtkPeriodicTable::GetSymbol
const char * GetSymbol(unsigned short atomicNum)
Given an atomic number, returns the symbol associated with the element.
vtkObject
abstract base class for most VTK objects
Definition: vtkObject.h:60
vtkPeriodicTable::GetCovalentRadius
float GetCovalentRadius(unsigned short atomicNum)
Given an atomic number, return the covalent radius of the atom.
vtkPeriodicTable::GetAtomicNumber
unsigned short GetAtomicNumber(const char *str)
vtkPeriodicTable::GetDefaultRGBTuple
vtkColor3f GetDefaultRGBTuple(unsigned short atomicNum)
Given an atomic number, return the familiar RGB tuple provided by the Blue Obelisk Data Repository.
vtkPeriodicTable::GetDefaultLUT
void GetDefaultLUT(vtkLookupTable *)
Fill the given vtkLookupTable to map atomic numbers to the familiar RGB tuples provided by the Blue O...
vtkPeriodicTable::vtkPeriodicTable
vtkPeriodicTable()
vtkBlueObeliskData
Contains chemical data from the Blue Obelisk Data Repository.
Definition: vtkBlueObeliskData.h:56
vtkIndent
a simple class to control print indentation
Definition: vtkIndent.h:40
vtkNew< vtkBlueObeliskData >
vtkPeriodicTable::GetAtomicNumber
unsigned short GetAtomicNumber(const vtkStdString &str)
Given a case-insensitive string that contains the symbol or name of an element, return the correspond...
vtkPeriodicTable::GetDefaultRGBTuple
void GetDefaultRGBTuple(unsigned short atomicNum, float rgb[3])
Given an atomic number, return the familiar RGB tuple provided by the Blue Obelisk Data Repository.
vtkObject.h
vtkPeriodicTable::GetVDWRadius
float GetVDWRadius(unsigned short atomicNum)
Given an atomic number, returns the van der Waals radius of the atom.
vtkPeriodicTable
Access to information about the elements.
Definition: vtkPeriodicTable.h:42
vtkLookupTable
map scalar values into colors via a lookup table
Definition: vtkLookupTable.h:75
vtkPeriodicTable::PrintSelf
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkPeriodicTable::GetElementName
const char * GetElementName(unsigned short atomicNum)
Given an atomic number, returns the name of the element.
vtkNew.h
vtkPeriodicTable::vtkGetNewMacro
vtkGetNewMacro(BlueObeliskData, vtkBlueObeliskData)
Access the static vtkBlueObeliskData object for raw access to BODR data.
vtkPeriodicTable::BlueObeliskData
static vtkNew< vtkBlueObeliskData > BlueObeliskData
Definition: vtkPeriodicTable.h:120
vtkStdString
Wrapper around std::string to keep symbols short.
Definition: vtkStdString.h:41
vtkPeriodicTable::GetMaxVDWRadius
float GetMaxVDWRadius()
Given an atomic number, returns the van der Waals radius of the atom.
vtkPeriodicTable::GetNumberOfElements
unsigned short GetNumberOfElements()
Returns the number of elements in the periodic table.
vtkPeriodicTable::~vtkPeriodicTable
~vtkPeriodicTable() override