crystalGenerator.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:

#ifndef BALL_XRAY_CRYSTALGENERATOR_H
#define BALL_XRAY_CRYSTALGENERATOR_H

#ifndef BALL_KERNEL_ATOMCONTAINER_H
#include <BALL/KERNEL/atomContainer.h>
#endif

#ifndef BALL_KERNEL_SYSTEM_H
#include <BALL/KERNEL/system.h>
#endif

#ifndef BALL_DATATYPE_REGULARDATA3D_H
#include <BALL/DATATYPE/regularData3D.h>
#endif

#ifndef BALL_XRAY_CRYSTALINFO_H
#include <BALL/XRAY/crystalInfo.h>
#endif

#ifndef BALL_STRUCTURE_GEOMETRICTRANSFORMATIONS_H
#include <BALL/STRUCTURE/geometricTransformations.h>
#endif

#ifndef BALL_STRUCTURE_GEOMETRICPROPERTIES_H
# include <BALL/STRUCTURE/geometricProperties.h>
#endif

#ifndef BALL_MATHS_BOX3_H
# include <BALL/MATHS/box3.h>
#endif

namespace BALL
{
  class BALL_EXPORT CrystalGenerator
  {
    public:



      enum CellType
      {
        NCS_ASU   = 0,
        ASU       = 1,
        UNITCELL  = 2
      };

      struct BALL_EXPORT Option
      {
        static const string SPACE_GROUP_FILE;
      };
      
      struct BALL_EXPORT Default
      {
        static const string SPACE_GROUP_FILE;
      };

      CrystalGenerator();
      
      CrystalGenerator(const CrystalGenerator& cg);

      ~CrystalGenerator();

      void setSpaceGroupFilename(String& filename){filename_ = filename;};  
      
      const String& getSpaceGroupFilename() const {return filename_;};  
      void setCrystalInfo(boost::shared_ptr<CrystalInfo> ci_ptr);
      void setSystem(System* system_ptr); 

      std::list<System*> generatePacking(Index a_loweridx, Index a_upperidx, Index b_loweridx, Index b_upperid, Index c_loweridx, Index c_upperid); 

      System* generateUnitCell(Index a, Index b, Index c);  
      System* generateUnitCell(); 
      System* generateAsymmetricUnit(); 
      std::list<System*> generateSymMoleculesWithinDistance(float angstrom);  
      
      Box3 getUnitCellBox(Index a, Index b, Index c);

    protected:
      
      bool buildUnitCell_();  
      bool buildASU_();
      bool correctASUPositions_(System* raw_cell);
      
      GeometricCenterProcessor center_processor_;
      TransformationProcessor transformer_;
      
      System* system_;
      
      System* asu_;
      System* unitcell_;
      boost::shared_ptr<CrystalInfo> ci_ptr_;
      String filename_;
  };
} // namespace BALL

#endif // BALL_XRAY_CRYSTALINFO_H