vtkBlueObeliskData.h

Go to the documentation of this file.

// SPDX-FileCopyrightText: Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
// SPDX-License-Identifier: BSD-3-Clause
#ifndef vtkBlueObeliskData_h
#define vtkBlueObeliskData_h
 
#include "vtkDomainsChemistryModule.h" // For export macro
#include "vtkNew.h"                    // For vtkNew
#include "vtkObject.h"
 
#include <mutex> // for std::mutex
 
VTK_ABI_NAMESPACE_BEGIN
class vtkAbstractArray;
class vtkFloatArray;
class vtkStringArray;
class vtkUnsignedShortArray;
 
// Hidden STL reference: std::vector<vtkAbstractArray*>
class MyStdVectorOfVtkAbstractArrays;
 
class VTKDOMAINSCHEMISTRY_EXPORT vtkBlueObeliskData : public vtkObject
{
public:
  vtkTypeMacro(vtkBlueObeliskData, vtkObject);
  void PrintSelf(ostream& os, vtkIndent indent) override;
  static vtkBlueObeliskData* New();
 
  void Initialize();
 
  bool IsInitialized() { return this->Initialized; }
 
 
  void LockWriteMutex();
 
 
  void UnlockWriteMutex();
 
 
  vtkGetMacro(NumberOfElements, unsigned short);
 
 
  vtkGetNewMacro(Symbols, vtkStringArray);
  vtkGetNewMacro(LowerSymbols, vtkStringArray);
  vtkGetNewMacro(Names, vtkStringArray);
  vtkGetNewMacro(LowerNames, vtkStringArray);
  vtkGetNewMacro(PeriodicTableBlocks, vtkStringArray);
  vtkGetNewMacro(ElectronicConfigurations, vtkStringArray);
  vtkGetNewMacro(Families, vtkStringArray);
 
  vtkGetNewMacro(Masses, vtkFloatArray);
  vtkGetNewMacro(ExactMasses, vtkFloatArray);
  vtkGetNewMacro(IonizationEnergies, vtkFloatArray);
  vtkGetNewMacro(ElectronAffinities, vtkFloatArray);
  vtkGetNewMacro(PaulingElectronegativities, vtkFloatArray);
  vtkGetNewMacro(CovalentRadii, vtkFloatArray);
  vtkGetNewMacro(VDWRadii, vtkFloatArray);
  vtkGetNewMacro(DefaultColors, vtkFloatArray);
  vtkGetNewMacro(BoilingPoints, vtkFloatArray);
  vtkGetNewMacro(MeltingPoints, vtkFloatArray);
 
  vtkGetNewMacro(Periods, vtkUnsignedShortArray);
  vtkGetNewMacro(Groups, vtkUnsignedShortArray);
 
  static bool GenerateHeaderFromXML(std::istream& xml, std::ostream& header);
 
protected:
  friend class vtkBlueObeliskDataParser;
 
  vtkBlueObeliskData();
  ~vtkBlueObeliskData() override;
 
  bool Initialized;
 
  virtual vtkTypeBool Allocate(vtkIdType sz, vtkIdType ext = 1000);
 
  virtual void Reset();
 
  virtual void Squeeze();
 
  unsigned short NumberOfElements;
 
  // Lists all arrays
  MyStdVectorOfVtkAbstractArrays* Arrays;
 
  // Atomic Symbols
  vtkNew<vtkStringArray> Symbols;
  vtkNew<vtkStringArray> LowerSymbols;
 
  // Element Names
  vtkNew<vtkStringArray> Names;
  vtkNew<vtkStringArray> LowerNames;
 
  // Misc Strings
  vtkNew<vtkStringArray> PeriodicTableBlocks;
  vtkNew<vtkStringArray> ElectronicConfigurations;
  vtkNew<vtkStringArray> Families; // Non-Metal, Noblegas, Metalloids, etc
 
  // Misc Data
  vtkNew<vtkFloatArray> Masses;                     // amu
  vtkNew<vtkFloatArray> ExactMasses;                // amu
  vtkNew<vtkFloatArray> IonizationEnergies;         // eV
  vtkNew<vtkFloatArray> ElectronAffinities;         // eV
  vtkNew<vtkFloatArray> PaulingElectronegativities; // eV
  vtkNew<vtkFloatArray> CovalentRadii;              // Angstrom
  vtkNew<vtkFloatArray> VDWRadii;                   // Angstom
  vtkNew<vtkFloatArray> DefaultColors;              // rgb 3-tuples, [0.0,1.0]
  vtkNew<vtkFloatArray> BoilingPoints;              // K
  vtkNew<vtkFloatArray> MeltingPoints;              // K
  vtkNew<vtkUnsignedShortArray> Periods;            // Row of periodic table
  vtkNew<vtkUnsignedShortArray> Groups;             // Column of periodic table
 
  void PrintSelfIfExists(const char*, vtkObject*, ostream&, vtkIndent);
 
private:
  vtkBlueObeliskData(const vtkBlueObeliskData&) = delete;
  void operator=(const vtkBlueObeliskData&) = delete;
 
  std::mutex NewWriteMutex;
};
 
VTK_ABI_NAMESPACE_END
#endif