crystalInfo.h

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

#ifndef BALL_XRAY_CRYSTALINFO_H
#define BALL_XRAY_CRYSTALINFO_H

#ifndef BALL_CONCEPT_PERSISTENTOBJECT_H
#include <BALL/CONCEPT/persistentObject.h>
#endif

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

#ifndef BALL_DATATYPE_STRING_H
#include <BALL/DATATYPE/string.h>
#endif

#ifndef BALL_COMMON_EXCEPTION_H
# include <BALL/COMMON/exception.h>
#endif

#ifndef BALL_CONCEPT_PERSISTENCEMANAGER_H
# include <BALL/CONCEPT/persistenceManager.h>
#endif


#include <string>

namespace BALL
{
  class BALL_EXPORT CrystalInfo
    : public PersistentObject
  {
    public:


      struct BALL_EXPORT Option
      {
        static const char* SPACE_GROUP_FILE;
      };
      
      struct BALL_EXPORT Default
      {
        static const char* SPACE_GROUP_FILE;
      };


      //
      
      CrystalInfo();

      CrystalInfo(String group, Vector3 dim, Angle alpha, Angle beta, Angle gamma);
      
      CrystalInfo(const CrystalInfo& ci);
    
      BALL_CREATE(CrystalInfo)
      ~CrystalInfo() throw ();
  
      bool setSpaceGroup(const String& sg);
      const String& getSpaceGroup() const;
      
      void setCellDimensions(const Vector3& dim);
      
      void setCellEdgeLengthA(const float& a);
      const float& getCellEdgeLengthA() const;
      
      void setCellEdgeLengthB(const float& b);
      const float& getCellEdgeLengthB() const;
      
      void setCellEdgeLengthC(const float& c);
      const float& getCellEdgeLengthC() const;
      
      void setCellAngles(const Angle& alpha, const Angle& beta, const Angle& gamma);
      
      void setCellAngleAlpha(const Angle& alpha);
      const Angle& getCellAngleAlpha() const;
      
      void setCellAngleBeta(const Angle& beta);
      const Angle& getCellAngleBeta() const;
      
      void setCellAngleGamma(const Angle& gamma);
      const Angle& getCellAngleGamma() const;

      void setZScore(const int& zscore);
      const int& getZScore() const;
      
      Size getNumberOfSymOps() const ;
      const Matrix4x4& getSymOp(Position p) const;

      Size getNumberOfNCSSymOps() const;

      const Matrix4x4& getNCS(Position p) const
        throw(Exception::IndexOverflow);
      
      Matrix4x4& getNCS(Position p)
        throw(Exception::IndexOverflow);
      
      bool isgivenNCS(Position p) const
        throw(Exception::IndexOverflow);
      
      bool isgivenNCS(Position p)
        throw(Exception::IndexOverflow);
      
      bool insertNCS(Position p, Matrix4x4 ncsm, bool is_given = 0)
        throw(Exception::IndexOverflow);
      
      void pushbackNCS(Matrix4x4 ncsm, bool is_given = 0);
      
      bool eraseNCS(Position p)
        throw(Exception::IndexOverflow);

      const Matrix4x4& getCart2Frac() const;  
      const Matrix4x4& getFrac2Cart() const;  


      //void write(PersistenceManager& pm) const;
      void persistentWrite(PersistenceManager& pm, const char* name) const
        throw (Exception::GeneralException);

      //bool read(PersistenceManager& pm);
      void persistentRead(PersistenceManager& pm)
        throw (Exception::GeneralException);



    protected:

      void calculateMatrices_();
      bool retrieveSymOps_(const String& sg);

      String space_group_;
      Vector3 cell_dimensions_;
      Angle alpha_, beta_, gamma_;
      int z_score_;
      String filename_;
      
      Matrix4x4 cart2frac_;
      Matrix4x4 frac2cart_;

      vector<Matrix4x4> ncs_symops_;
      vector<bool> ncs_isgiven_;
      vector<Matrix4x4> sg_symops_;

  };
} // namespace BALL

#endif // BALL_XRAY_CRYSTALINFO_H

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