vtkBlueObeliskData.h

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/*=========================================================================
 
  Program:   Visualization Toolkit
  Module:    vtkBlueObeliskData.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.
 
=========================================================================*/
#ifndef vtkBlueObeliskData_h
#define vtkBlueObeliskData_h
 
#include "vtkDomainsChemistryModule.h" // For export macro
#include "vtkObject.h"
#include "vtkNew.h" // For vtkNew
 
class vtkAbstractArray;
class vtkFloatArray;
class vtkStringArray;
class vtkSimpleMutexLock;
class vtkUnsignedShortArray;
 
// Hidden STL reference: vtkstd::vector<vtkAbstractArray*>
class MyStdVectorOfVtkAbstractArrays;
 
class VTKDOMAINSCHEMISTRY_EXPORT vtkBlueObeliskData : public vtkObject
{
 public:
  vtkTypeMacro(vtkBlueObeliskData,vtkObject);
  void PrintSelf(ostream& os, vtkIndent indent);
  static vtkBlueObeliskData *New();
 
  void Initialize();
 
  bool IsInitialized() { return this->Initialized;}
 
 
  vtkGetObjectMacro(WriteMutex, vtkSimpleMutexLock);
 
 
  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);
 
 protected:
  friend class vtkBlueObeliskDataParser;
 
  vtkBlueObeliskData();
  ~vtkBlueObeliskData();
 
  vtkSimpleMutexLock *WriteMutex;
  bool Initialized;
 
  virtual int 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&); // Not implemented.
  void operator=(const vtkBlueObeliskData&); // Not implemented.
};
 
#endif