VTK  9.1.0
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
34class vtkColor3f;
35class vtkLookupTable;
36class vtkStdString;
37
38class VTKDOMAINSCHEMISTRY_EXPORT vtkPeriodicTable : public vtkObject
39{
40public:
42 void PrintSelf(ostream& os, vtkIndent indent) override;
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
94
100
105 void GetDefaultRGBTuple(unsigned short atomicNum, float rgb[3]);
106
111 vtkColor3f GetDefaultRGBTuple(unsigned short atomicNum);
112
113protected:
116
118
119private:
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:113
map scalar values into colors via a lookup table
Allocate and hold a VTK object.
Definition: vtkNew.h:165
abstract base class for most VTK objects
Definition: vtkObject.h:82
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.
const char * GetSymbol(unsigned short atomicNum)
Given an atomic number, returns the symbol associated with the element.
float GetVDWRadius(unsigned short atomicNum)
Given an atomic number, returns the van der Waals radius of the atom.
~vtkPeriodicTable() override
const char * GetElementName(unsigned short atomicNum)
Given an atomic number, returns the name of the element.
float GetCovalentRadius(unsigned short atomicNum)
Given an atomic number, return the covalent radius of the atom.
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
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.
static vtkPeriodicTable * New()
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)
Given a case-insensitive string that contains the symbol or name of an element, return the correspond...
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:105