You cannot select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
125 lines
3.2 KiB
C++
125 lines
3.2 KiB
C++
/*=========================================================================
|
|
|
|
Program: Visualization Toolkit
|
|
Module: vtkPeriodicTable.h
|
|
|
|
Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
|
|
All rights reserved.
|
|
See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
|
|
|
|
This software is distributed WITHOUT ANY WARRANTY; without even
|
|
the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
|
|
PURPOSE. See the above copyright notice for more information.
|
|
|
|
=========================================================================*/
|
|
/**
|
|
* @class vtkPeriodicTable
|
|
* @brief Access to information about the elements.
|
|
*
|
|
*
|
|
* Sourced from the Blue Obelisk Data Repository
|
|
*
|
|
* @sa
|
|
* vtkBlueObeliskData vtkBlueObeliskDataParser
|
|
*/
|
|
|
|
#ifndef vtkPeriodicTable_h
|
|
#define vtkPeriodicTable_h
|
|
|
|
#include "vtkDomainsChemistryModule.h" // For export macro
|
|
#include "vtkNew.h" // Needed for the static data member
|
|
#include "vtkObject.h"
|
|
|
|
class vtkBlueObeliskData;
|
|
class vtkColor3f;
|
|
class vtkLookupTable;
|
|
class vtkStdString;
|
|
|
|
class VTKDOMAINSCHEMISTRY_EXPORT vtkPeriodicTable : public vtkObject
|
|
{
|
|
public:
|
|
vtkTypeMacro(vtkPeriodicTable, vtkObject);
|
|
void PrintSelf(ostream& os, vtkIndent indent) override;
|
|
static vtkPeriodicTable* New();
|
|
|
|
//@{
|
|
/**
|
|
* Access the static vtkBlueObeliskData object for raw access to
|
|
* BODR data.
|
|
*/
|
|
vtkGetNewMacro(BlueObeliskData, vtkBlueObeliskData);
|
|
//@}
|
|
|
|
/**
|
|
* Returns the number of elements in the periodic table.
|
|
*/
|
|
unsigned short GetNumberOfElements();
|
|
|
|
/**
|
|
* Given an atomic number, returns the symbol associated with the
|
|
* element
|
|
*/
|
|
const char* GetSymbol(unsigned short atomicNum);
|
|
|
|
/**
|
|
* Given an atomic number, returns the name of the element
|
|
*/
|
|
const char* GetElementName(unsigned short atomicNum);
|
|
|
|
//@{
|
|
/**
|
|
* Given a case-insensitive string that contains the symbol or name
|
|
* of an element, return the corresponding atomic number.
|
|
*/
|
|
unsigned short GetAtomicNumber(const vtkStdString& str);
|
|
unsigned short GetAtomicNumber(const char* str);
|
|
//@}
|
|
|
|
/**
|
|
* Given an atomic number, return the covalent radius of the atom
|
|
*/
|
|
float GetCovalentRadius(unsigned short atomicNum);
|
|
|
|
/**
|
|
* 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
|
|
*/
|
|
float GetMaxVDWRadius();
|
|
|
|
/**
|
|
* Fill the given vtkLookupTable to map atomic numbers to the
|
|
* familiar RGB tuples provided by the Blue Obelisk Data Repository
|
|
*/
|
|
void GetDefaultLUT(vtkLookupTable*);
|
|
|
|
/**
|
|
* Given an atomic number, return the familiar RGB tuple provided by
|
|
* the Blue Obelisk Data Repository
|
|
*/
|
|
void GetDefaultRGBTuple(unsigned short atomicNum, float rgb[3]);
|
|
|
|
/**
|
|
* Given an atomic number, return the familiar RGB tuple provided by
|
|
* the Blue Obelisk Data Repository
|
|
*/
|
|
vtkColor3f GetDefaultRGBTuple(unsigned short atomicNum);
|
|
|
|
protected:
|
|
vtkPeriodicTable();
|
|
~vtkPeriodicTable() override;
|
|
|
|
static vtkNew<vtkBlueObeliskData> BlueObeliskData;
|
|
|
|
private:
|
|
vtkPeriodicTable(const vtkPeriodicTable&) = delete;
|
|
void operator=(const vtkPeriodicTable&) = delete;
|
|
};
|
|
|
|
#endif
|