PDBdefs.h

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

#ifndef BALL_FORMAT_PDBDEFS_H
#define BALL_FORMAT_PDBDEFS_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif

#ifndef BALL_KERNEL_SECONDARYSTRUCTURE_H
# include <BALL/KERNEL/secondaryStructure.h>
#endif

#ifndef BALL_KERNEL_CHAIN_H
# include <BALL/KERNEL/chain.h>
#endif

#ifndef BALL_KERNEL_RESIDUE_H
# include <BALL/KERNEL/residue.h>
#endif

#ifndef BALL_DATATYPES_HASHSET_H
# include <BALL/DATATYPE/hashSet.h>
#endif

#ifndef BALL_MATHS_MATRIX44_H
# include <BALL/MATHS/matrix44.h>
#endif

namespace BALL 
{


  namespace PDB 
  {
    enum
    {
      SIZE_OF_PDB_RECORD_LINE      = 80,
      SIZE_OF_PDB_LINE_BUFFER      = 256,   
      SIZE_OF_FORMAT_STRING_BUFFER = 256
    };

    enum RecordType
    {
      RECORD_TYPE__UNKNOWN = 0,
      RECORD_TYPE__ANISOU,
      RECORD_TYPE__ATOM,
      RECORD_TYPE__AUTHOR,
      RECORD_TYPE__CAVEAT,
      RECORD_TYPE__CISPEP,
      RECORD_TYPE__COMPND,
      RECORD_TYPE__CONECT,
      RECORD_TYPE__CON06,
      RECORD_TYPE__CON061,
      RECORD_TYPE__CON062,
      RECORD_TYPE__CON063,
      RECORD_TYPE__CON064,
      RECORD_TYPE__CRYST1,
      RECORD_TYPE__DBREF,
      RECORD_TYPE__END,
      RECORD_TYPE__ENDMDL,
      RECORD_TYPE__EXPDTA,
      RECORD_TYPE__FORMUL,
      RECORD_TYPE__FTNOTE,
      RECORD_TYPE__HEADER,
      RECORD_TYPE__HELIX,
      RECORD_TYPE__HET,
      RECORD_TYPE__HETATM,
      RECORD_TYPE__HETNAM,
      RECORD_TYPE__HETSYN,
      RECORD_TYPE__HYDBND,
      RECORD_TYPE__JRNL,
      RECORD_TYPE__KEYWDS,
      RECORD_TYPE__LINK,
      RECORD_TYPE__MASTER,
      RECORD_TYPE__MODEL,
      RECORD_TYPE__MODRES,
      RECORD_TYPE__MTRIX1,
      RECORD_TYPE__MTRIX2,
      RECORD_TYPE__MTRIX3,
      RECORD_TYPE__OBSLTE,
      RECORD_TYPE__ORIGX1,
      RECORD_TYPE__ORIGX2,
      RECORD_TYPE__ORIGX3,
      RECORD_TYPE__REMARK,
      RECORD_TYPE__REVDAT,
      RECORD_TYPE__SCALE1,
      RECORD_TYPE__SCALE2,
      RECORD_TYPE__SCALE3,
      RECORD_TYPE__SEQADV,
      RECORD_TYPE__SEQRES,
      RECORD_TYPE__SHEET,
      RECORD_TYPE__SIGATM,
      RECORD_TYPE__SIGUIJ,
      RECORD_TYPE__SITE,
      RECORD_TYPE__SLTBRG,
      RECORD_TYPE__SOURCE,
      RECORD_TYPE__SPRSDE,
      RECORD_TYPE__SSBOND,
      RECORD_TYPE__TER,
      RECORD_TYPE__TITLE,
      RECORD_TYPE__TURN,
      RECORD_TYPE__TVECT,
        
      NUMBER_OF_REGISTERED_RECORD_TYPES,
      
      ALL_RECORD_TYPES
    };

    BALL_EXPORT extern const char* FORMAT_UNKNOWN;
    BALL_EXPORT extern const char* FORMAT_ANISOU;
    BALL_EXPORT extern const char* FORMAT_ATOM;
    BALL_EXPORT extern const char* FORMAT_ATOM_PARTIAL_CRG;
    BALL_EXPORT extern const char* FORMAT_AUTHOR;
    BALL_EXPORT extern const char* FORMAT_CAVEAT;
    BALL_EXPORT extern const char* FORMAT_CISPEP;
    BALL_EXPORT extern const char* FORMAT_COMPND;
    BALL_EXPORT extern const char* FORMAT_CONECT;
    BALL_EXPORT extern const char* FORMAT_CON06;
    BALL_EXPORT extern const char* FORMAT_CON06_1;
    BALL_EXPORT extern const char* FORMAT_CON06_2;
    BALL_EXPORT extern const char* FORMAT_CON06_3;
    BALL_EXPORT extern const char* FORMAT_CON06_4;
    BALL_EXPORT extern const char* FORMAT_CRYST1;
    BALL_EXPORT extern const char* FORMAT_DBREF;
    BALL_EXPORT extern const char* FORMAT_END;
    BALL_EXPORT extern const char* FORMAT_ENDMDL;
    BALL_EXPORT extern const char* FORMAT_EXPDTA;
    BALL_EXPORT extern const char* FORMAT_FORMUL;
    BALL_EXPORT extern const char* FORMAT_FTNOTE;
    BALL_EXPORT extern const char* FORMAT_HEADER;
    BALL_EXPORT extern const char* FORMAT_HELIX;
    BALL_EXPORT extern const char* FORMAT_HET;
    BALL_EXPORT extern const char* FORMAT_HETATM;
    BALL_EXPORT extern const char* FORMAT_HETNAM;
    BALL_EXPORT extern const char* FORMAT_HETSYN;
    BALL_EXPORT extern const char* FORMAT_HYDBND;
    BALL_EXPORT extern const char* FORMAT_JRNL;
    BALL_EXPORT extern const char* FORMAT_KEYWDS;
    BALL_EXPORT extern const char* FORMAT_LINK;
    BALL_EXPORT extern const char* FORMAT_MASTER;
    BALL_EXPORT extern const char* FORMAT_MODEL;
    BALL_EXPORT extern const char* FORMAT_MODRES;
    BALL_EXPORT extern const char* FORMAT_MTRIX1;
    BALL_EXPORT extern const char* FORMAT_MTRIX2;
    BALL_EXPORT extern const char* FORMAT_MTRIX3;
    BALL_EXPORT extern const char* FORMAT_OBSLTE;
    BALL_EXPORT extern const char* FORMAT_ORIGX1;
    BALL_EXPORT extern const char* FORMAT_ORIGX2;
    BALL_EXPORT extern const char* FORMAT_ORIGX3;
    BALL_EXPORT extern const char* FORMAT_REMARK;
    BALL_EXPORT extern const char* FORMAT_REVDAT;
    BALL_EXPORT extern const char* FORMAT_SCALE1;
    BALL_EXPORT extern const char* FORMAT_SCALE2;
    BALL_EXPORT extern const char* FORMAT_SCALE3;
    BALL_EXPORT extern const char* FORMAT_SEQADV;
    BALL_EXPORT extern const char* FORMAT_SEQRES;
    BALL_EXPORT extern const char* FORMAT_SHEET;
    BALL_EXPORT extern const char* FORMAT_SIGATM;
    BALL_EXPORT extern const char* FORMAT_SIGUIJ;
    BALL_EXPORT extern const char* FORMAT_SITE;
    BALL_EXPORT extern const char* FORMAT_SLTBRG;
    BALL_EXPORT extern const char* FORMAT_SOURCE;
    BALL_EXPORT extern const char* FORMAT_SPRSDE;
    BALL_EXPORT extern const char* FORMAT_SSBOND;
    BALL_EXPORT extern const char* FORMAT_TER;
    BALL_EXPORT extern const char* FORMAT_TITLE;
    BALL_EXPORT extern const char* FORMAT_TURN;
    BALL_EXPORT extern const char* FORMAT_TVECT;

    BALL_EXPORT extern const char* RECORD_TAG_ANISOU;
    BALL_EXPORT extern const char* RECORD_TAG_ATOM;
    BALL_EXPORT extern const char* RECORD_TAG_AUTHOR;
    BALL_EXPORT extern const char* RECORD_TAG_CAVEAT;
    BALL_EXPORT extern const char* RECORD_TAG_CISPEP;
    BALL_EXPORT extern const char* RECORD_TAG_COMPND;
    BALL_EXPORT extern const char* RECORD_TAG_CONECT;
    BALL_EXPORT extern const char* RECORD_TAG_CON06;
    BALL_EXPORT extern const char* RECORD_TAG_CON061;
    BALL_EXPORT extern const char* RECORD_TAG_CON062;
    BALL_EXPORT extern const char* RECORD_TAG_CON063;
    BALL_EXPORT extern const char* RECORD_TAG_CON064;
    BALL_EXPORT extern const char* RECORD_TAG_CRYST1;
    BALL_EXPORT extern const char* RECORD_TAG_DBREF;
    BALL_EXPORT extern const char* RECORD_TAG_END;
    BALL_EXPORT extern const char* RECORD_TAG_ENDMDL;
    BALL_EXPORT extern const char* RECORD_TAG_EXPDTA;
    BALL_EXPORT extern const char* RECORD_TAG_FORMUL;
    BALL_EXPORT extern const char* RECORD_TAG_FTNOTE;
    BALL_EXPORT extern const char* RECORD_TAG_HEADER;
    BALL_EXPORT extern const char* RECORD_TAG_HELIX;
    BALL_EXPORT extern const char* RECORD_TAG_HET;
    BALL_EXPORT extern const char* RECORD_TAG_HETATM;
    BALL_EXPORT extern const char* RECORD_TAG_HETNAM;
    BALL_EXPORT extern const char* RECORD_TAG_HETSYN;
    BALL_EXPORT extern const char* RECORD_TAG_HYDBND;
    BALL_EXPORT extern const char* RECORD_TAG_JRNL;
    BALL_EXPORT extern const char* RECORD_TAG_KEYWDS;
    BALL_EXPORT extern const char* RECORD_TAG_LINK;
    BALL_EXPORT extern const char* RECORD_TAG_MASTER;
    BALL_EXPORT extern const char* RECORD_TAG_MODEL;
    BALL_EXPORT extern const char* RECORD_TAG_MODRES;
    BALL_EXPORT extern const char* RECORD_TAG_MTRIX1;
    BALL_EXPORT extern const char* RECORD_TAG_MTRIX2;
    BALL_EXPORT extern const char* RECORD_TAG_MTRIX3;
    BALL_EXPORT extern const char* RECORD_TAG_OBSLTE;
    BALL_EXPORT extern const char* RECORD_TAG_ORIGX1;
    BALL_EXPORT extern const char* RECORD_TAG_ORIGX2;
    BALL_EXPORT extern const char* RECORD_TAG_ORIGX3;
    BALL_EXPORT extern const char* RECORD_TAG_REMARK;
    BALL_EXPORT extern const char* RECORD_TAG_REVDAT;
    BALL_EXPORT extern const char* RECORD_TAG_SCALE1;
    BALL_EXPORT extern const char* RECORD_TAG_SCALE2;
    BALL_EXPORT extern const char* RECORD_TAG_SCALE3;
    BALL_EXPORT extern const char* RECORD_TAG_SEQADV;
    BALL_EXPORT extern const char* RECORD_TAG_SEQRES;
    BALL_EXPORT extern const char* RECORD_TAG_SHEET;
    BALL_EXPORT extern const char* RECORD_TAG_SIGATM;
    BALL_EXPORT extern const char* RECORD_TAG_SIGUIJ;
    BALL_EXPORT extern const char* RECORD_TAG_SITE;
    BALL_EXPORT extern const char* RECORD_TAG_SLTBRG;
    BALL_EXPORT extern const char* RECORD_TAG_SOURCE;
    BALL_EXPORT extern const char* RECORD_TAG_SPRSDE;
    BALL_EXPORT extern const char* RECORD_TAG_SSBOND;
    BALL_EXPORT extern const char* RECORD_TAG_TER;
    BALL_EXPORT extern const char* RECORD_TAG_TITLE;
    BALL_EXPORT extern const char* RECORD_TAG_TURN;
    BALL_EXPORT extern const char* RECORD_TAG_TVECT;

    typedef char   AChar;
    typedef char   Atom[5];
    typedef char   Character;
    typedef long   Continuation;
    typedef char   Date[10];
    typedef char   IDcode[5];
    typedef long   Integer;
    typedef char   PDBList[SIZE_OF_PDB_RECORD_LINE + 1];
    typedef char   LString[SIZE_OF_PDB_RECORD_LINE + 1];
    typedef char   LString2[3];
    typedef char   LString3[4];
    typedef char   LString4[5];
    typedef char   LString5[6];
    typedef char   LString6[7];
    typedef char   LString7[8];
    typedef char   LString8[9];
    typedef char   LString9[10];
    typedef char   LString10[11];
    typedef char   LString11[12];
    typedef char   LString12[13];
    typedef char   LString13[14];
    typedef char   LString21[22];
    typedef double Real;
    typedef char   RecordName[7];
    typedef char   ResidueName[4];
    typedef char   SList[SIZE_OF_PDB_RECORD_LINE + 1];
    typedef char   Specification[SIZE_OF_PDB_RECORD_LINE + 1];
    typedef char   SpecificationList[SIZE_OF_PDB_RECORD_LINE + 1];
    typedef char   PDBString[SIZE_OF_PDB_RECORD_LINE + 1];
    typedef char   String2[3];
    typedef char   String3[4];
    typedef char   String4[5];
    typedef char   String5[6];
    typedef char   String40[41];
    typedef long   SymmetryOperator;


    struct BALL_EXPORT RecordTypeFormat
    {
      public:
      RecordType    record_type;
      char          string[7];
      const char*   format_string;
    };

    struct BALL_EXPORT Residue
    {
      ResidueName name;
      Character   chain_ID;
      Integer     sequence_number;
      AChar       insertion_code;
      
      Residue() { clear(); }
      void clear()
      {
        name[0] = '\0';
        chain_ID = ' ';
        sequence_number = 0;
        insertion_code = ' ';
      }
      void set(const ::BALL::Residue& residue)
      {
        strncpy(name, residue.getName().c_str(), 3);
        sequence_number = residue.getID().toInt();
        const Chain* chain = residue.getChain();
        chain_ID = (chain == 0 ? ' ' : chain->getName().c_str()[0]);
        insertion_code = residue.getInsertionCode();
      }
    };


    struct BALL_EXPORT RecordUNKNOWN
    {
      Real max_record_size[SIZE_OF_PDB_RECORD_LINE];
    };
    
    struct BALL_EXPORT RecordANISOU
    {
      RecordType  record_type;
      RecordName  record_name;
      Integer     serial_number;
      Atom        atom_name;
      Character   alternate_location_indicator;
      Residue     residue;
      Integer     u11;
      Integer     u22;
      Integer     u33;
      Integer     u12;
      Integer     u13;
      Integer     u23;
      LString4    segment_ID;
      LString2    element_symbol;
      LString2    charge; 
    };

    struct BALL_EXPORT RecordATOM
    {
      RecordType  record_type;
      RecordName  record_name;
      Integer     serial_number;
      Atom        atom_name;
      Character   alternate_location_indicator;
      Residue     residue;
      Real        orthogonal_vector[3];
      Real        occupancy;
      Real        temperature_factor;
      LString4    segment_ID;
      LString2    element_symbol;
      LString2    charge; 
      LString4    partial_charge; // not standard! Read if option PARSE_PARTIAL_CHARGES is set!
    };

    struct BALL_EXPORT RecordAUTHOR
    {
      RecordType   record_type;
      RecordName   record_name;
      Continuation continuation;
      PDBList      authors;
    };

    struct BALL_EXPORT RecordCAVEAT
    {
      RecordType   record_type;
      RecordName   record_name;
      Continuation continuation;
      IDcode       entry_code;
      PDBString    comment;
    };

    struct BALL_EXPORT RecordCISPEP
    {
      RecordType     record_type;
      RecordName     record_name;
      Integer        record_serial_number;
      Residue        residue[2];
      Integer        specific_model_ID;
      Real           angle_measure;
    };

    struct BALL_EXPORT RecordCOMPND
    {
      RecordType        record_type;
      RecordName        record_name;
      Continuation      continuation;
      SpecificationList component_description;
    };
    
    struct BALL_EXPORT RecordCONECT
    {
      RecordType record_type;
      RecordName record_name;
      Integer    atom_serial_number;
      Integer    bond_atom[4];
      Integer    hbond_atom[4];
      Integer    salt_bridge_atom[2];
      
      void clear()
      {
        record_type = PDB::RECORD_TYPE__CONECT;
        record_name[0] = '\0';
        atom_serial_number = 0;
        bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
        hbond_atom[0] = hbond_atom[1] = hbond_atom[2] = hbond_atom[3] = 0;
        salt_bridge_atom[0] = salt_bridge_atom[1] = 0;
      }
    };

    struct BALL_EXPORT RecordCON06
    {
      RecordType record_type;
      RecordName record_name;
      Integer    atom_serial_number;
      Integer    bond_atom[4];
      
      void clear()
      {
        record_type = PDB::RECORD_TYPE__CON06;
        record_name[0] = '\0';
        atom_serial_number = 0;
        bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
      }
    };

    struct BALL_EXPORT RecordCON061
    {
      RecordType record_type;
      RecordName record_name;
      Integer    atom_serial_number;
      Integer    bond_atom[4];
      
      void clear()
      {
        record_type = PDB::RECORD_TYPE__CON061;
        record_name[0] = '\0';
        atom_serial_number = 0;
        bond_atom[0] = bond_atom[1] = bond_atom[2] = bond_atom[3] = 0;
      }
    };

    struct BALL_EXPORT RecordCON062
    {
      RecordType record_type;
      RecordName record_name;
      Integer    atom_serial_number;
      Integer    bond_atom[1];
      
      void clear()
      {
        record_type = PDB::RECORD_TYPE__CON062;
        record_name[0] = '\0';
        atom_serial_number = 0;
        bond_atom[0] = 0;
      }
    };

    struct BALL_EXPORT RecordCON063
    {
      RecordType record_type;
      RecordName record_name;
      Integer    atom_serial_number;
      Integer    bond_atom[2];
      
      void clear()
      {
        record_type = PDB::RECORD_TYPE__CON063;
        record_name[0] = '\0';
        atom_serial_number = 0;
        bond_atom[0] = bond_atom[1] = 0;
      }
    };

    struct BALL_EXPORT RecordCON064
    {
      RecordType record_type;
      RecordName record_name;
      Integer    atom_serial_number;
      Integer    bond_atom[3];
      
      void clear()
      {
        record_type = PDB::RECORD_TYPE__CON064;
        record_name[0] = '\0';
        atom_serial_number = 0;
        bond_atom[0] = bond_atom[1] = bond_atom[2]  = 0;
      }
    };


    struct BALL_EXPORT RecordCRYST1
    {
      RecordType record_type;
      RecordName record_name;
      struct UnitCell
      {
        Real     a;
        Real     b;
        Real     c;
        Real     alpha;
        Real     beta;
        Real     gamma;
        LString  space_group;
        Integer  z_value;
      } unit_cell;
    };

    struct BALL_EXPORT RecordDBREF
    {
      RecordType record_type;
      RecordName record_name;
      IDcode     entry_code;
      Character  chain_ID;
      struct InitialSequence
      {
        Integer  number;
        AChar    insertion_code;
      } initial_sequence;
      struct EndingSequence
      {
        Integer  number;
        AChar    insertion_code;
      } ending_sequence;
      LString6   sequence_database_name;
      LString8   sequence_database_accession_code;
      LString12  sequence_database_ID_code;
      struct InitialDatabaseSegment
      {
        Integer  number;
        AChar    insertion_code;
      } initial_database_segment;
      struct EndingDatabaseSegment
      {
        Integer  number;
        AChar    insertion_code;
      } ending_database_segment;
    };

    struct BALL_EXPORT RecordEND
    {
      RecordType record_type;
      RecordName record_name;
    };

    struct BALL_EXPORT RecordENDMDL
    {
      RecordType record_type;
      RecordName record_name;
    };
    
    struct BALL_EXPORT RecordEXPDTA
    {
      RecordType   record_type;
      RecordName   record_name;
      Continuation continuation;
      SList        technique;
    };
    
    struct BALL_EXPORT RecordFORMUL
    {
      RecordType record_type;
      RecordName record_name;
      Integer    component_number;
      LString3   het_ID;
      Integer    continuation_number;
      Character  is_water;
      PDBString  chemical_formula;
    };
    
    struct BALL_EXPORT RecordFTNOTE
    {
      RecordType record_type;
      RecordName record_name;
      Integer    number;
      PDBString  text;
    };
    
    struct BALL_EXPORT RecordHEADER
    {
      RecordType record_type;
      RecordName record_name;
      String40   classification;
      Date       deposition_date;
      IDcode     ID_code;
    };
    
    struct BALL_EXPORT RecordHELIX
    {
      RecordType    record_type;
      RecordName    record_name;
      Integer       serial_number;
      LString3      helix_ID;
      Residue       initial_residue;
      Residue       terminal_residue;
      Integer       helix_class;
      PDBString     comment;
      Integer       length;

      RecordHELIX() { clear(); }
      void clear()
      {
        record_type = RECORD_TYPE__HELIX;
        strncpy(record_name, RECORD_TAG_HELIX, 6);
        serial_number = 0;
        helix_ID[0] = '\0';
        initial_residue.clear();
        terminal_residue.clear();
        helix_class = 0;
        comment[0] = '\0';
        length = 0;
      }
    };
    
    struct BALL_EXPORT RecordHET
    {
      RecordType record_type;
      RecordName record_name;
      Residue    residue;
      Integer    number_of_HETATM_records;
      PDBString  text;
    };
    
    struct BALL_EXPORT RecordHETATM
    {
      RecordType  record_type;
      RecordName  record_name;
      Integer     serial_number;
      Atom        atom_name;
      Character   alternate_location_indicator;
      Residue     residue;
      Real        orthogonal_vector[3];
      Real        occupancy;
      Real        temperature_factor;
      LString4    segment_ID;
      LString2    element_symbol;
      LString2    charge; 
    };
    
    struct BALL_EXPORT RecordHETNAM
    {
      RecordType   record_type;
      RecordName   record_name;
      Continuation continuation;
      LString3     het_ID;
      PDBString    chemical_name;
    };
    
    struct BALL_EXPORT RecordHETSYN
    {
      RecordType   record_type;
      RecordName   record_name;
      Continuation continuation;
      LString3     het_ID;
      SList        het_synonyms;
    };
    
    struct BALL_EXPORT RecordHYDBND
    {
      RecordType       record_type;
      RecordName       record_name;
      struct BALL_EXPORT HydrogenPartnerAtom
      {
        Atom           atom_name;
        Character      alternate_location_indicator;
        Residue        residue;
      };

      HydrogenPartnerAtom hydrogen_partner_atom[2];
      struct BALL_EXPORT HydrogenAtom
      {
        Atom           atom_name;
        Character      alternate_location_indicator;
        Residue        residue;
      };
      HydrogenAtom hydrogen_atom;
      SymmetryOperator first_non_hydrogen_atom;
      SymmetryOperator second_non_hydrogen_atom;
    };
    
    struct BALL_EXPORT RecordJRNL
    {
      RecordType record_type;
      RecordName record_name;
      LString    text;
    };
    struct BALL_EXPORT RecordKEYWDS
    {
      RecordType   record_type;
      RecordName   record_name;
      Continuation continuation;
      PDBList      keywords;
    };
    struct BALL_EXPORT RecordLINK
    {
      RecordType      record_type;
      RecordName      record_name;
      struct BALL_EXPORT LinkPartner
      {
        Atom          atom_name;
        Character     alternate_location_indicator;
        Residue       residue;
      };
      LinkPartner link_partner[2];
      SymmetryOperator first_atom;
      SymmetryOperator second_atom;
    };
    struct BALL_EXPORT RecordMASTER
    {
      RecordType record_type;
      RecordName record_name;
      Integer    number_of_REMARK_records;
      Integer    zero;
      Integer    number_of_HET_records;
      Integer    number_of_HELIX_records;
      Integer    number_of_SHEET_records;
      Integer    number_of_TURN_records;
      Integer    number_of_SITE_records;
      Integer    number_of_ORIGX_SCALE_MTRIX_records;
      Integer    number_of_ATOM_HETATM_records;
      Integer    number_of_TER_records;
      Integer    number_of_CONECT_records;
      Integer    number_of_SEQRES_records;

      RecordMASTER() { clear(); }
      void clear()
      {
        record_type = RECORD_TYPE__MASTER;
        strcpy(record_name, RECORD_TAG_MASTER);
        zero = number_of_HET_records = number_of_HELIX_records
             = number_of_SHEET_records = number_of_TURN_records
             = number_of_SITE_records = number_of_ORIGX_SCALE_MTRIX_records
             = number_of_ATOM_HETATM_records = number_of_TER_records
             = number_of_CONECT_records = number_of_SEQRES_records = 0;
      }
    };
    struct BALL_EXPORT RecordMODEL
    {
      RecordType record_type;
      RecordName record_name;
      Integer    model_serial_number;
    };
    struct BALL_EXPORT RecordMODRES
    {
      RecordType  record_type;
      RecordName  record_name;
      IDcode      entry_code;
      Residue     residue;
      ResidueName standard_residue_name;
      PDBString   comment;
    };
    struct BALL_EXPORT RecordMTRIX1
    {
      RecordType record_type;
      RecordName record_name;
      Integer    serial_number;
      Real       transformation_matrix[4];
      Integer    is_given;
    };
    struct BALL_EXPORT RecordMTRIX2
    {
      RecordType record_type;
      RecordName record_name;
      Integer    serial_number;
      Real       transformation_matrix[4];
      Integer    is_given;
    };
    struct BALL_EXPORT RecordMTRIX3
    {
      RecordType record_type;
      RecordName record_name;
      Integer    serial_number;
      Real       transformation_matrix[4];
      Integer    is_given;
    };
    struct BALL_EXPORT RecordOBSLTE
    {
      RecordType   record_type;
      RecordName   record_name;
      Continuation continuation;
      Date         entry_replaced_date;
      IDcode       entry_code;
      IDcode       replacing_entry_code[8];
    };
    struct BALL_EXPORT RecordORIGX1
    {
      RecordType record_type;
      RecordName record_name;
      Real       transformation_matrix[4];
    };
    struct BALL_EXPORT RecordORIGX2
    {
      RecordType record_type;
      RecordName record_name;
      Real       transformation_matrix[4];
    };
    struct BALL_EXPORT RecordORIGX3
    {
      RecordType record_type;
      RecordName record_name;
      Real       transformation_matrix[4];
    };
    struct BALL_EXPORT RecordREMARK
    {
      RecordType record_type;
      RecordName record_name;
      Integer    remark_number;
      LString    text;
    };
    struct BALL_EXPORT RecordREVDAT
    {
      RecordType   record_type;
      RecordName   record_name;
      Integer      modification_number;
      Continuation continuation;
      Date         modification_date;
      String5      modification_ID;
      Integer      modification_type;
      LString6     name_of_modified_record[4];
    };

    struct BALL_EXPORT RecordSCALE1
    {
      RecordType record_type;
      RecordName record_name;
      Real       transformation_matrix[4];
    };

    struct BALL_EXPORT RecordSCALE2
    {
      RecordType record_type;
      RecordName record_name;
      Real       transformation_matrix[4];
    };

    struct BALL_EXPORT RecordSCALE3
    {
      RecordType record_type;
      RecordName record_name;
      Real       transformation_matrix[4];
    };

    struct BALL_EXPORT RecordSEQADV
    {
      RecordType  record_type;
      RecordName  record_name;
      IDcode      id_code;
      Residue     residue;
      LString4    database;
      LString9    db_id_code;
      LString3    db_res;
      Integer     db_seq;
      LString21   comment;
    };

    struct BALL_EXPORT RecordSEQRES
    {
      RecordType  record_type;
      RecordName  record_name;
      Integer     serial_number;
      Character   chain_ID;
      Integer     number_of_residues_in_chain;
      ResidueName residue_name[13];

      RecordSEQRES()
      {
        clear();
      }

      void clear()
      {
        record_type = RECORD_TYPE__SEQRES;
        strncpy(record_name, RECORD_TAG_SEQRES, 6);
        serial_number = 0;
        chain_ID = ' ';
        number_of_residues_in_chain = 0L;
        residue_name[0][0] = '\0';
        residue_name[1][0] = '\0';
        residue_name[2][0] = '\0';
        residue_name[3][0] = '\0';
        residue_name[4][0] = '\0';
        residue_name[5][0] = '\0';
        residue_name[6][0] = '\0';
        residue_name[7][0] = '\0';
        residue_name[8][0] = '\0';
        residue_name[9][0] = '\0';
        residue_name[10][0] = '\0';
        residue_name[11][0] = '\0';
        residue_name[12][0] = '\0';
      }
    };

    struct BALL_EXPORT RecordSHEET
    {
      RecordType    record_type;
      RecordName    record_name;
      Integer       strand_number;
      LString3      sheet_ID;
      Integer       number_of_strands;
      Residue       initial_residue;
      Residue       terminal_residue;
      Integer       sense_of_strand;
      Atom          atom_name_in_current_strand;
      Residue       residue_in_current_strand;
      Atom          atom_name_in_previous_strand;
      Residue       residue_in_previous_strand;

      RecordSHEET() { clear(); }
      void clear()
      {
        record_type = RECORD_TYPE__SHEET;
        strncpy(record_name, RECORD_TAG_SHEET, 6);
        strand_number = 0;
        sheet_ID[0] = '\0';;
        number_of_strands = 0; 
        initial_residue.clear();
        terminal_residue.clear();
        sense_of_strand = 0;
        atom_name_in_current_strand[0] = '\0';
        residue_in_current_strand.clear();
        atom_name_in_previous_strand[0] = '\0';
        residue_in_previous_strand.clear();
      }
    };

    struct BALL_EXPORT RecordSIGATM
    {
      RecordType  record_type;
      RecordName  record_name;
      Integer     serial_number;
      Atom        atom_name;
      Character   alternate_location_indicator;
      Residue     residue;
      Real        standard_vector_deviation[3];
      Real        standard_occupancy_deviation;
      Real        standard_temperature_deviation;
      LString4    segment_ID;
      LString2    element_symbol;
      LString2    charge; 
    };

    struct BALL_EXPORT RecordSIGUIJ
    {
      RecordType  record_type;
      RecordName  record_name;
      Integer     serial_number;
      Atom        atom_name;
      Character   alternate_location_indicator; 
      Residue     residue;
      Integer     sig11;
      Integer     sig22;
      Integer     sig33;
      Integer     sig12;
      Integer     sig13;
      Integer     sig23;
      LString4    segment_ID;
      LString2    element_symbol;
      LString2    charge; 
    };

    struct BALL_EXPORT RecordSITE
    {
      RecordType    record_type;
      RecordName    record_name;
      Integer       sequence_number;
      LString3      name;
      Integer       number_of_residues;
      Residue       residue[4];
    };

    struct BALL_EXPORT RecordSLTBRG
    {
      RecordType      record_type;
      RecordName      record_name;
      struct BALL_EXPORT PartnerAtom
      {
        Atom          atom_name;
        Character     alternate_location_indicator;
        Residue       residue;
      };
      
      PartnerAtom partner_atom[2];
      SymmetryOperator first_atom;
      SymmetryOperator second_atom;
    };

    struct BALL_EXPORT RecordSOURCE
    {
      RecordType        record_type;
      RecordName        record_name;
      Continuation      continuation;
      SpecificationList sources;
    };

    struct BALL_EXPORT RecordSPRSDE
    {
      RecordType        record_type;
      RecordName        record_name;
      Continuation      continuation;
      Date              date;
      IDcode            id_code;
      IDcode            old_codes[8];
    };

    struct BALL_EXPORT RecordSSBOND
    {
      RecordType    record_type;
      RecordName    record_name;
      Integer       serial_number;
      Residue       partner_residue[2];
      SymmetryOperator symmetry_operator[2];
      
      RecordSSBOND() { clear(); }
      void clear()
      {
        record_type = RECORD_TYPE__SSBOND;
        strncpy(record_name, RECORD_TAG_SSBOND, 6);
        serial_number = 0;
        partner_residue[0].clear();
        partner_residue[1].clear();
        symmetry_operator[0] = 0;
        symmetry_operator[1] = 0;
      }
    };

    struct BALL_EXPORT RecordTER
    {
      RecordType  record_type;
      RecordName  record_name;
      Integer     serial_number;
      Residue     residue;
    };

    struct BALL_EXPORT RecordTITLE
    {
      RecordType   record_type;
      RecordName   record_name;
      Continuation continuation;
      PDBString    title;
    };

    struct BALL_EXPORT RecordTURN
    {
      RecordType    record_type;
      RecordName    record_name;
      Integer       sequence_number;
      LString3      turn_ID;
      Residue       initial_residue;
      Residue       terminal_residue;
      PDBString     comment;
      
      RecordTURN() { clear(); }
      void clear()
      {
        record_type = RECORD_TYPE__TURN;
        strncpy(record_name, RECORD_TAG_TURN, 6);
        sequence_number = 0;
        turn_ID[0] = '\0';;
        initial_residue.clear();
        terminal_residue.clear();
        comment[0] = '\0';
      }
    };

    struct BALL_EXPORT RecordTVECT
    {
      RecordType record_type;
      RecordName record_name;
      Integer    serial_number;
      Real       translation_vector[3];
      PDBString  comment;
    };

    struct BALL_EXPORT BookKeeping
    {
      Size remark_records;
      Size het_records;
      Size helix_records;
      Size sheet_records;
      Size turn_records;
      Size site_records;
      Size coordinate_transformation_records;
      Size atomic_coordinate_records;
      Size ter_records;
      Size conect_records;
      Size seqres_records;
      
      BookKeeping()
      {
        clear();
      }

      void clear()
      {
        remark_records = 0;
        het_records = 0;
        helix_records = 0;
        sheet_records = 0;
        turn_records = 0;
        site_records = 0;
        coordinate_transformation_records = 0;
        atomic_coordinate_records = 0;
        ter_records = 0;
        conect_records = 0;
        seqres_records = 0;
      }
    };


    struct BALL_EXPORT Structure  
    {
      struct BALL_EXPORT AtomEntry
      {
        const BALL::Atom* atom;
        const BALL::Residue* residue;
        const BALL::SecondaryStructure* sec_struct;
        const BALL::Chain* chain;
        AtomEntry(const BALL::Atom& a)
        {
          atom = &a;
          residue = a.getResidue();
          sec_struct = a.getSecondaryStructure();
          chain = a.getChain();
        }
      };
      

      struct BALL_EXPORT ConectAtomList
      {
        Position serial_number;
        std::list<Position> bonds;
        std::list<Position> hbonds;
        std::list<Position> saltbridges;
      };

      struct BALL_EXPORT UnitCellInfo
      {
        Real     a;
        Real     b;
        Real     c;
        Real     alpha;
        Real     beta;
        Real     gamma;
        LString  space_group;
        Integer  z_value;

        UnitCellInfo()
          : a(0),
            b(0),
            c(0),
            alpha(0),
            beta(0),
            gamma(0),
            z_value(-1)
        {
          strcpy(space_group, "");  
        }
      } unitcell_info;

      struct BALL_EXPORT NCSMatrix
      {
        Real     matrix[12];
        Integer  isgiven;
        NCSMatrix(const BALL::Matrix4x4& m, bool is_given)
        {
          matrix[0] = m(0,0); matrix[1] = m(0,1); matrix[2] = m(0,2); matrix[3] = m(0,3);
          matrix[4] = m(1,0); matrix[5] = m(1,1); matrix[6] = m(1,2); matrix[7] = m(1,3);
          matrix[8] = m(2,0); matrix[9] = m(2,1); matrix[10] = m(2,2); matrix[11] = m(2,3);
          isgiven = is_given;
        }
      };

      std::vector<NCSMatrix> ncs_matrices;
      std::vector<AtomEntry> atoms;

      HashSet<const ::BALL::Atom*>  conect_atoms;
      std::vector<const Bond*>      hydrogen_bonds;
      std::vector<const Bond*>      saltbridges;
      std::vector<const Bond*>      ssbonds;

      std::vector<std::pair<AChar, String> >    chain_residue_names;
      std::vector<const SecondaryStructure*>    sec_structs;

      void clear()
      {
        atoms.clear();
        conect_atoms.clear();
        hydrogen_bonds.clear();
        saltbridges.clear();
        ssbonds.clear();
      }

    };

    struct BALL_EXPORT AdditionalAtomInfo
    {
      const Chain* current_chain;
      const ::BALL::Residue* current_residue;
      Integer residue_id;
      AChar residue_insertion_code;
      AChar chain_id;
      LString3 residue_name;
      LString4 pdb_id;
      Position number; // number of the ATOM/HETATM/TER record
      
      AdditionalAtomInfo()
        : current_chain(0x0),
          current_residue(0x0),
          residue_id(1),
          residue_insertion_code(' '),
          chain_id(' '),
          number(1)
      {
        strncpy(residue_name, "UNK", 4);
        strncpy(pdb_id, "    ", 5);
      }
    };

    BALL_EXPORT extern const RecordTypeFormat RECORD_TYPE_FORMAT [];

  } // namespace PDB

} // namespace BALL

#endif // BALL_FORMAT_PDBDEFS_H