PDBInfo.h

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

#ifndef BALL_FORMAT_PDBINFO_H
#define BALL_FORMAT_PDBINFO_H

#include <vector>
#include <stdexcept>

#ifndef BALL_FORMAT_PDBRECORDS_H
# include <BALL/FORMAT/PDBRecords.h>
#endif

#ifndef BALL_FORMAT_PDBDEFS_H
# include <BALL/FORMAT/PDBdefs.h>
#endif

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

namespace BALL 
{
  
  class BALL_EXPORT PDBInfo
        : public PersistentObject
  {
    public:
      
    BALL_CREATE(PDBInfo)
    
    
    PDBInfo() ;
    PDBInfo(const PDBInfo& pdbi) ;
    virtual ~PDBInfo() ;
    virtual void clear();

    PDBInfo& operator = (const PDBInfo& rhs);

    bool operator == (const PDBInfo& rhs) const;
    bool operator != (const PDBInfo& rhs) const;

    PDBRecords& getSkippedRecords() { return skipped_records_; }
    const PDBRecords& getSkippedRecords() const { return skipped_records_; }
    PDBRecords& getInvalidRecords() { return invalid_records_; }
    const PDBRecords& getInvalidRecords() const { return invalid_records_; }
    const String& getFilename() const { return filename_; }
    void setFilename(const String& filename) { filename_ = filename; }
    const String& getID() const { return id_; }
    void setID(const String& id) { id_ = id; }
    Size getNumberOfRecords() const { return number_of_records_; }
    void setNumberOfRecords(Size n) { number_of_records_ = n; }
    Size getNumberOfModels() const { return number_of_models_; }
    Size& getNumberOfModels() { return number_of_models_; }
    void setNumberOfModels(Size n) { number_of_models_ = n; }
    Position getCurrentModel() const { return model_read_; }
    Position& getCurentModel() { return model_read_; }
    void setCurrentModel(Position n) { model_read_ = n; }
    Size getNumberOfATOMRecords() const { return number_of_atom_records_; }
    Size& getNumberOfATOMRecords() { return number_of_atom_records_; }
    void setNumberOfATOMRecords(Size n) { number_of_atom_records_ = n; }
    Size getNumberOfHETATMRecords() const { return number_of_hetatm_records_; }
    Size& getNumberOfHETATMRecords() { return number_of_hetatm_records_; }
    void setNumberOfHETATMRecords(Size n) { number_of_hetatm_records_ = n; }
    const String& getName() const { return name_; }
    void setName(const String& name) { name_ = name; }
    std::list<Position> getRecordIndices(PDB::RecordType record) const;


    //void write(PersistenceManager& pm) const;
    void persistentWrite(PersistenceManager& pm, const char* name) const;

    //bool read(PersistenceManager& pm);
    void persistentRead(PersistenceManager& pm);



    protected:
    PDBRecords skipped_records_;
    PDBRecords invalid_records_;
    String filename_;
    String id_;
    String name_;
    Size number_of_records_;
    Size number_of_models_;
    Position model_read_;
    Size number_of_atom_records_;
    Size number_of_hetatm_records_;
  };
  
} // namespace BALL

#endif // BALL_FORMAT_PDBINFO_H