haatom.h

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#ifndef HAATOM_H
#define HAATOM_H

#include "haconst.h"  

#include "hastl.h"
#include "hastring.h"
#include "vec3d.h"

class HaResidue;
class HaChain;
class HaMolecule;
class HaMolSet;
class ChemGroup;
class AtomList;

const int ATOMREF_FULL   = 0;
const int ATOMREF_NO_MOL = 1;
const int ATOMREF_NO_RES = 2; 
                                                                              
class MatPoint : public Vec3D 
{
public:
    MatPoint();
        virtual ~MatPoint();

        const char* GetFFSymbol() const { return FFSymbol.c_str(); } 
        const char* SetFFSymbol(HaString new_ff_symbol) { FFSymbol = new_ff_symbol; 
                                                          return(FFSymbol.c_str()); } 
        virtual bool IsHydrogen() const { return false; } 
        virtual bool IsAtom() const     { return false; } 
 
    virtual void Select();                     
    virtual void UnSelect();                   
    virtual int Selected() const;              

        const char* GetRef(int ref_type = ATOMREF_FULL ) const;          
        virtual bool FillRef(char* buf, int mode = ATOMREF_FULL) const;  

        int SetParamFrom(const MatPoint& pt_ref); 

    bool SetCharge(double new_charge){ charge = new_charge; return true;} 
    double GetCharge() const { return charge; } 

        double GetMass() const { return mass; }                            
        bool SetMass( double new_mass ) { mass = new_mass; return true; }  
        
        double charge;               
        double mass;                 
        double vdw_rad;   
        double ew;        


        HaString FFSymbol;  

protected:      

};

/* Atom Flags */
const int SphereFlag    =  0x02;     
const int HeteroFlag    =  0x04;     
const int HydrogenFlag  =  0x08;     
const int NormAtomFlag  =  0x10;     
const int NonBondFlag   =  0x20;
const int BreakFlag     =  0x40;     
const int DisplayedFlag =  0x80;     //
const int HBDonorFlag   =  0x100;    
const int HBAcceptorFlag=  0x200;    

enum  HYBRIDIZATION { NO_HYBRID, SP_HYBRID, SP2_HYBRID, SP3_HYBRID };

class HaAtom : public MatPoint
{
public:
  HaAtom();
  HaAtom(HaResidue* new_phost_res);
  virtual ~HaAtom();

  bool SetParamFrom(const HaAtom& atom_ref);

  int GetElemNo() const;                 
  void SetElemNo(const int new_elem_no); 
  int SetName(const char* AtName);       
  const char* GetName() const;           

  HaString GetStdSymbol() const;  


  bool operator==(const HaAtom& rhs) const;
  bool operator< (const HaAtom& rhs) const;

// Property Flag Manipulation Utilities

  virtual void Select();                     
  virtual void UnSelect();                   
  virtual int Selected() const;              

  bool IsDrawSphere() const;
  void SetDrawSphere(bool set_mode);

  void SetDisplayed( bool set_mode); 
  bool IsDisplayed() const;          

  virtual bool IsAtom() const { return true; }
  virtual bool IsHydrogen() const;

// H-Bond donor/acceptor status manupulation

  bool IsHBDonor() const;              
  bool IsHBAcceptor() const;           
  void SetHBDonor( bool set_mode);     
  void SetHBAcceptor( bool set_mode);  
  int SetHBStatus(const char* hb_status_str); 
  int GetHBStatusTextStr(HaString& hb_status_str);

// Molecule Structure Related functions:

  HaResidue* GetHostRes();             
  const HaResidue* GetHostRes() const;
  HaChain*       GetHostChain();
  const HaChain* GetHostChain() const;
  ChemGroup* GetHostChemGroup();
  HaMolecule* GetHostMol();
  const HaMolecule* GetHostMol() const;
  HaMolSet* GetHostMolSet();
  const HaMolSet* GetHostMolSet() const;

  void SetHostRes(HaResidue* new_phost_res);

  int GetBondedAtoms(AtomList& bonded_atoms); 
  bool IsBonded(HaAtom& at2);

  static int CreateBond(HaAtom* aptr1, HaAtom* aptr2); 
  static int DeleteBond(HaAtom* aptr1, HaAtom* aptr2); 

  static int GetReachableAtoms(AtomList& block_atoms, HaAtom* aptr2, AtomList& reach_atoms, int& loop); 

  static void FillStdAtomTypes();     
  static StrVec ElemDesc;   

  bool IsSameName(const HaAtom* aptr_ref) const; 
  
 // Output and Related functions:

  static int AtTypeFromLbl(HaString & Label); 

  bool Print_info(ostream &sout, const int level) const;

  virtual bool FillRef(char* buf, int ref_type = ATOMREF_FULL ) const; 

  int GetSerNo() const; 

// Atom identification functions:

  static int NewAtomType(const char* ptr);

  static int GetElemNoFromName(const HaString at_name, const HaResidue* pres = NULL); 
  static const char* GetStdSymbolElem(int elem);           
  static double ElemVDWRadius(int elem, 
                                  bool united_atom_flag = false); 
  static double StdElemMass(int elem);                        

  static double ElemDuttonRadius(int elem); 

  bool IsAlphaCarbon()     const ;
  bool IsSugarPhosphate()  const ;
  bool IsAminoBackbone()   const ;
  bool IsShapelyBackbone() const ;
  bool IsNucleicBackbone() const ;
  bool IsShapelySpecial()  const ;
  bool IsCysteineSulfur() const ;

// ATOM structure parameters

  short  x, y, z;              
  double tempf;                
  short  col;                  
//  Long   serno;                //!< Atom Serial Number
  HaString label;              
  Byte   elemno;               
  int    refno;                
  unsigned int flag;           
  char   altl;                 
  double radius;               
  double image_radius;         
  short  irad;                 
  short  mbox;                 
  double solv_access_surf;     


  HYBRIDIZATION hybrid;      

  HYBRIDIZATION GetHybrid() const { return hybrid; } 
  int GetHybridTextStr(HaString& hybrid_str) const; 
  int SetHybrid( HaString hybrid_str );              

  static double StdBondLen(const HaAtom* aptr1, const HaAtom* aptr2); 

  int  nbonds;                 

protected:
  HaResidue* phost_res;        

  void SetDefaultParam();
};


class MatPoint_double_map : public map<MatPoint*,double, less<MatPoint*> >
{
public:
    
        MatPoint_double_map(const char* new_name = "");
        virtual ~MatPoint_double_map();

    HaString name;

        double GetValueFor(MatPoint* mpt);
        int ModifyValueFor(MatPoint* mpt, double new_val);
        const char* GetName() { return name.c_str(); }
        void SetName(const char* new_name) { name = new_name; }

};




/* CPK Colour Indices
 *  0 Light Grey    1 Sky Blue      2 Red           3 Yellow
 *  4 White         5 Pink          6 Golden Rod    7 Blue
 *  8 Orange        9 Dark Grey    10 Brown        11 Purple
 * 12 Deep Pink    13 Green        14 Fire Brick   15 Mid Green
 */

const int MAXELEMNO = 104;
typedef struct {
           char   symbol[2];
           double covalrad;  // Covalent radius if Bohrs
           double vdwrad;    // Van-der-Waals Radius in Bohrs
                   double mass;      // Atomic Mass from Periodical Table
           int cpkcol;
           char *name;
        } ElemStruct;


#ifdef HAATOM_CPP
ElemStruct ElementArr[MAXELEMNO] =  {
    { { ' ', ' ' }, 0.72 /BOHR_TO_ANG, 1.44 /BOHR_TO_ANG, 1.000,   12, ""             },  /*   0 */
    { { 'H', ' ' }, 0.32 /BOHR_TO_ANG, 1.1  /BOHR_TO_ANG, 1.0079,    4, "HYDROGEN"     },  /*   1 */
    { { 'H', 'e' }, 1.6  /BOHR_TO_ANG, 2.2  /BOHR_TO_ANG, 4.0026,   5, "HELIUM"       },  /*   2 */
    { { 'L', 'i' }, 0.68 /BOHR_TO_ANG, 1.22 /BOHR_TO_ANG, 6.9400,  14, "LITHIUM"      },  /*   3 */
    { { 'B', 'e' }, 0.352/BOHR_TO_ANG, 0.628/BOHR_TO_ANG, 9.0122,  12, "BERYLLIUM"    },  /*   4 */
    { { 'B', ' ' }, 0.832/BOHR_TO_ANG, 1.548/BOHR_TO_ANG, 10.810,  13, "BORON"        },  /*   5 */
    { { 'C', ' ' }, 0.72 /BOHR_TO_ANG, 1.548/BOHR_TO_ANG, 12.011,   0, "CARBON"       },  /*   6 */
    { { 'N', ' ' }, 0.68 /BOHR_TO_ANG, 1.4  /BOHR_TO_ANG, 14.0067,  1, "NITROGEN"     },  /*   7 */
    { { 'O', ' ' }, 0.68 /BOHR_TO_ANG, 1.348/BOHR_TO_ANG, 15.9994,  2, "OXYGEN"       },  /*   8 */
    { { 'F', ' ' }, 0.64 /BOHR_TO_ANG, 1.3  /BOHR_TO_ANG, 18.9964,  6, "FLUORINE"     },  /*   9 */
    { { 'N', 'e' }, 1.12 /BOHR_TO_ANG, 2.02 /BOHR_TO_ANG, 20.17,   12, "NEON"         },  /*  10 */
    { { 'N', 'a' }, 0.972/BOHR_TO_ANG, 2.2  /BOHR_TO_ANG, 22.9898,  7, "SODIUM"       },  /*  11 */
    { { 'M', 'g' }, 1.1  /BOHR_TO_ANG, 1.5  /BOHR_TO_ANG, 24.305,  15, "MAGNESIUM"    },  /*  12 */
    { { 'A', 'l' }, 1.352/BOHR_TO_ANG, 1.5  /BOHR_TO_ANG, 26.9815,  9, "ALUMINIUM"    },  /*  13 */
    { { 'S', 'i' }, 1.2  /BOHR_TO_ANG, 2.2  /BOHR_TO_ANG, 26.086,   6, "SILICON"      },  /*  14 */
    { { 'P', ' ' }, 1.036/BOHR_TO_ANG, 1.88 /BOHR_TO_ANG, 30.9738,  8, "PHOSPHORUS"   },  /*  15 */  /* 262? */
    { { 'S', ' ' }, 1.02 /BOHR_TO_ANG, 1.808/BOHR_TO_ANG, 32.0600,  3, "SULFUR"      },  /*  16 */
    { { 'C', 'l' }, 1    /BOHR_TO_ANG, 1.748/BOHR_TO_ANG, 35.453,  13, "CHLORINE"     },  /*  17 */
    { { 'A', 'r' }, 1.568/BOHR_TO_ANG, 2.768/BOHR_TO_ANG, 39.948,  12, "ARGON"        },  /*  18 */
    { { 'K', ' ' }, 1.328/BOHR_TO_ANG, 2.388/BOHR_TO_ANG, 39.090,  12, "POTASSIUM"    },  /*  19 */
    { { 'C', 'a' }, 0.992/BOHR_TO_ANG, 1.948/BOHR_TO_ANG, 40.08,    9, "CALCIUM"      },  /*  20 */
    { { 'S', 'c' }, 1.44 /BOHR_TO_ANG, 1.32 /BOHR_TO_ANG, 44.9559, 12, "SCANDIUM"     },  /*  21 */
    { { 'T', 'i' }, 1.472/BOHR_TO_ANG, 1.948/BOHR_TO_ANG, 47.9000,  9, "TITANIUM"     },  /*  22 */
    { { 'V', ' ' }, 1.328/BOHR_TO_ANG, 1.06 /BOHR_TO_ANG, 50.941,  12, "VANADIUM"     },  /*  23 */
    { { 'C', 'r' }, 1.352/BOHR_TO_ANG, 1.128/BOHR_TO_ANG, 51.966,   9, "CHROMIUM"     },  /*  24 */
    { { 'M', 'n' }, 1.352/BOHR_TO_ANG, 1.188/BOHR_TO_ANG, 54.938,   9, "MANGANESE"    },  /*  25 */
    { { 'F', 'e' }, 1.34 /BOHR_TO_ANG, 1.948/BOHR_TO_ANG, 55.847,   8, "IRON"         },  /*  26 */
    { { 'C', 'o' }, 1.328/BOHR_TO_ANG, 1.128/BOHR_TO_ANG, 58.9332, 12, "COBALT"       },  /*  27 */
    { { 'N', 'i' }, 1.62 /BOHR_TO_ANG, 1.24 /BOHR_TO_ANG, 58.71,   10, "NICKEL"       },  /*  28 */  /* >375! */
    { { 'C', 'u' }, 1.52 /BOHR_TO_ANG, 1.148/BOHR_TO_ANG, 63.546,  10, "COPPER"       },  /*  29 */
    { { 'Z', 'n' }, 1.448/BOHR_TO_ANG, 1.148/BOHR_TO_ANG, 65.38,   10, "ZINC"         },  /*  30 */
    { { 'G', 'a' }, 1.22 /BOHR_TO_ANG, 1.548/BOHR_TO_ANG, 69.72,   12, "GALLIUM"      },  /*  31 */
    { { 'G', 'e' }, 1.168/BOHR_TO_ANG, 3.996/BOHR_TO_ANG, 72.59,   12, "GERMANIUM"    },  /*  32 */  /* 1225? */
    { { 'A', 's' }, 1.208/BOHR_TO_ANG, 0.828/BOHR_TO_ANG, 74.9216, 12, "ARSENIC"      },  /*  33 */
    { { 'S', 'e' }, 1.22 /BOHR_TO_ANG, 0.9  /BOHR_TO_ANG, 78.96,   12, "SELENIUM"     },  /*  34 */
    { { 'B', 'r' }, 1.208/BOHR_TO_ANG, 1.748/BOHR_TO_ANG, 79.904,  10, "BROMINE"      },  /*  35 */
    { { 'K', 'r' }, 1.6  /BOHR_TO_ANG, 1.9  /BOHR_TO_ANG, 83.80,   12, "KRYPTON"      },  /*  36 */
    { { 'R', 'b' }, 1.472/BOHR_TO_ANG, 2.648/BOHR_TO_ANG, 85.467,  12, "RUBIDIUM"     },  /*  37 */
    { { 'S', 'r' }, 1.12 /BOHR_TO_ANG, 2.02 /BOHR_TO_ANG, 87.62,   12, "STRONTIUM"    },  /*  38 */
    { { 'Y', ' ' }, 1.78 /BOHR_TO_ANG, 1.608/BOHR_TO_ANG, 88.9059, 12, "YTTRIUM"      },  /*  39 */
    { { 'Z', 'r' }, 1.56 /BOHR_TO_ANG, 1.42 /BOHR_TO_ANG, 91.22,   12, "ZIRCONIUM"    },  /*  40 */
    { { 'N', 'b' }, 1.48 /BOHR_TO_ANG, 1.328/BOHR_TO_ANG, 92.9064, 12, "NIOBIUM"      },  /*  41 */
    { { 'M', 'o' }, 1.472/BOHR_TO_ANG, 1.748/BOHR_TO_ANG, 95.94,   12, "MOLYBDENUM"   },  /*  42 */
    { { 'T', 'c' }, 1.352/BOHR_TO_ANG, 1.8  /BOHR_TO_ANG, 98.9062, 12, "TECHNETIUM"   },  /*  43 */
    { { 'R', 'u' }, 1.6  /BOHR_TO_ANG, 2.0  /BOHR_TO_ANG, 101.07,  12, "RUTHENIUM"    },  /*  44  Cov & Vdw was 1.4, 1.2 Ang*/
    { { 'R', 'h' }, 1.448/BOHR_TO_ANG, 1.22 /BOHR_TO_ANG, 102.9055,12, "RHODIUM"      },  /*  45 */
    { { 'P', 'd' }, 1.5  /BOHR_TO_ANG, 1.44 /BOHR_TO_ANG, 106.4,   12, "PALLADIUM"    },  /*  46 */
    { { 'A', 'g' }, 1.592/BOHR_TO_ANG, 1.548/BOHR_TO_ANG, 107.868,  9, "SILVER"       },  /*  47 */
    { { 'C', 'd' }, 1.688/BOHR_TO_ANG, 1.748/BOHR_TO_ANG, 112.40,  12, "CADMIUM"      },  /*  48 */
    { { 'I', 'n' }, 1.632/BOHR_TO_ANG, 1.448/BOHR_TO_ANG, 114.82,  12, "INDIUM"       },  /*  49 */
    { { 'S', 'n' }, 1.46 /BOHR_TO_ANG, 1.668/BOHR_TO_ANG, 118.69,  12, "TIN",         },  /*  50 */
    { { 'S', 'b' }, 1.46 /BOHR_TO_ANG, 1.12 /BOHR_TO_ANG, 121.75,  12, "ANTIMONY"     },  /*  51 */
    { { 'T', 'e' }, 1.472/BOHR_TO_ANG, 1.26 /BOHR_TO_ANG, 127.60,  12, "TELLURIUM"    },  /*  52 */
    { { 'I', ' ' }, 1.4  /BOHR_TO_ANG, 1.748/BOHR_TO_ANG, 126.9045,11, "IODINE"       },  /*  53 */
    { { 'X', 'e' }, 1.7  /BOHR_TO_ANG, 2.1  /BOHR_TO_ANG, 131.30,  12, "XENON"        },  /*  54 */
    { { 'C', 's' }, 1.672/BOHR_TO_ANG, 3.008/BOHR_TO_ANG, 132.9054,12, "CAESIUM"      },  /*  55 */
    { { 'B', 'a' }, 1.34 /BOHR_TO_ANG, 2.408/BOHR_TO_ANG, 137.34,   8, "BARIUM"       },  /*  56 */
    { { 'L', 'a' }, 1.872/BOHR_TO_ANG, 1.828/BOHR_TO_ANG, 138.9055,12, "LANTHANUM"    },  /*  57 */
    { { 'C', 'e' }, 1.832/BOHR_TO_ANG, 1.86 /BOHR_TO_ANG, 140.12,  12, "CERIUM"       },  /*  58 */
    { { 'P', 'r' }, 1.82 /BOHR_TO_ANG, 1.62 /BOHR_TO_ANG, 140.9077,12, "PRASEODYMIUM" },  /*  59 */
    { { 'N', 'd' }, 1.808/BOHR_TO_ANG, 1.788/BOHR_TO_ANG, 144.24,  12, "NEODYMIUM"    },  /*  60 */
    { { 'P', 'm' }, 1.8  /BOHR_TO_ANG, 1.76 /BOHR_TO_ANG, 145.0,   12, "PROMETHIUM"   },  /*  61 */
    { { 'S', 'm' }, 1.8  /BOHR_TO_ANG, 1.74 /BOHR_TO_ANG, 150.4,   12, "SAMARIUM"     },  /*  62 */
    { { 'E', 'u' }, 1.992/BOHR_TO_ANG, 1.96 /BOHR_TO_ANG, 151.96,  12, "EUROPIUM"     },  /*  63 */
    { { 'G', 'd' }, 1.792/BOHR_TO_ANG, 1.688/BOHR_TO_ANG, 157.25,  12, "GADOLINIUM"   },  /*  64 */
    { { 'T', 'b' }, 1.76 /BOHR_TO_ANG, 1.66 /BOHR_TO_ANG, 158.9254,12, "TERBIUM"      },  /*  65 */
    { { 'D', 'y' }, 1.752/BOHR_TO_ANG, 1.628/BOHR_TO_ANG, 162.50,  12, "DYSPROSIUM"   },  /*  66 */
    { { 'H', 'o' }, 1.74 /BOHR_TO_ANG, 1.608/BOHR_TO_ANG, 164.9304,12, "HOLMIUM"      },  /*  67 */
    { { 'E', 'r' }, 1.728/BOHR_TO_ANG, 1.588/BOHR_TO_ANG, 167.26,  12, "ERBIUM"       },  /*  68 */
    { { 'T', 'm' }, 1.72 /BOHR_TO_ANG, 1.568/BOHR_TO_ANG, 168.9342,12, "THULIUM"      },  /*  69 */
    { { 'Y', 'b' }, 1.94 /BOHR_TO_ANG, 1.54 /BOHR_TO_ANG, 173.04,  12, "YTTERBIUM"    },  /*  70 */
    { { 'L', 'u' }, 1.72 /BOHR_TO_ANG, 1.528/BOHR_TO_ANG, 174.97,  12, "LUTETIUM"     },  /*  71 */
    { { 'H', 'f' }, 1.568/BOHR_TO_ANG, 1.4  /BOHR_TO_ANG, 178.49,  12, "HAFNIUM"      },  /*  72 */
    { { 'T', 'a' }, 1.432/BOHR_TO_ANG, 1.22 /BOHR_TO_ANG, 280.947, 12, "TANTALUM"     },  /*  73 */
    { { 'W', ' ' }, 1.368/BOHR_TO_ANG, 1.26 /BOHR_TO_ANG, 183.85,  12, "TUNGSTEN"     },  /*  74 */
    { { 'R', 'e' }, 1.352/BOHR_TO_ANG, 1.3  /BOHR_TO_ANG, 186.2,   12, "RHENIUM"      },  /*  75 */
    { { 'O', 's' }, 1.368/BOHR_TO_ANG, 1.58 /BOHR_TO_ANG, 190.2,   12, "OSMIUM"       },  /*  76 */
    { { 'I', 'r' }, 1.32 /BOHR_TO_ANG, 1.22 /BOHR_TO_ANG, 192.22,  12, "IRIDIUM"      },  /*  77 */
    { { 'P', 't' }, 1.5  /BOHR_TO_ANG, 1.548/BOHR_TO_ANG, 195.09,  12, "PLATINUM"     },  /*  78 */
    { { 'A', 'u' }, 1.5  /BOHR_TO_ANG, 1.448/BOHR_TO_ANG, 196.9665, 6, "GOLD"         },  /*  79 */
    { { 'H', 'g' }, 1.7  /BOHR_TO_ANG, 1.98 /BOHR_TO_ANG, 200.59,  12, "MERCURY"      },  /*  80 */
    { { 'T', 'l' }, 1.552/BOHR_TO_ANG, 1.708/BOHR_TO_ANG, 204.37,  12, "THALLIUM"     },  /*  81 */
    { { 'P', 'b' }, 1.54 /BOHR_TO_ANG, 2.16 /BOHR_TO_ANG, 207.200, 12, "LEAD"         },  /*  82 */
    { { 'B', 'i' }, 1.54 /BOHR_TO_ANG, 1.728/BOHR_TO_ANG, 208.9808,12, "BISMUTH"      },  /*  83 */
    { { 'P', 'o' }, 1.68 /BOHR_TO_ANG, 1.208/BOHR_TO_ANG, 209.0,   12, "POLONIUM"     },  /*  84 */
    { { 'A', 't' }, 1.208/BOHR_TO_ANG, 1.12 /BOHR_TO_ANG, 210.0,   12, "ASTATINE"     },  /*  85 */
    { { 'R', 'n' }, 1.9  /BOHR_TO_ANG, 2.3  /BOHR_TO_ANG, 222.0,   12, "RADON"        },  /*  86 */
    { { 'F', 'r' }, 1.8  /BOHR_TO_ANG, 3.24 /BOHR_TO_ANG, 223.0,   12, "FRANCIUM"     },  /*  87 */
    { { 'R', 'a' }, 1.432/BOHR_TO_ANG, 2.568/BOHR_TO_ANG, 226.0254,12, "RADIUM"       },  /*  88 */
    { { 'A', 'c' }, 1.18 /BOHR_TO_ANG, 2.12 /BOHR_TO_ANG, 227.00,  12, "ACTINIUM"     },  /*  89 */
    { { 'T', 'h' }, 1.02 /BOHR_TO_ANG, 1.84 /BOHR_TO_ANG, 232.0381,12, "THORIUM"      },  /*  90 */
    { { 'P', 'a' }, 0.888/BOHR_TO_ANG, 1.6  /BOHR_TO_ANG, 231.0359,12, "PROTACTINIUM" },  /*  91 */
    { { 'U', ' ' }, 0.968/BOHR_TO_ANG, 1.748/BOHR_TO_ANG, 238.029, 12, "URANIUM"      },  /*  92 */
    { { 'N', 'p' }, 0.952/BOHR_TO_ANG, 1.708/BOHR_TO_ANG, 237.0482,12, "NEPTUNIUM"    },  /*  93 */
    { { 'P', 'u' }, 0.928/BOHR_TO_ANG, 1.668/BOHR_TO_ANG, 244.0,   12, "PLUTONIUM"    },  /*  94 */
    { { 'A', 'm' }, 0.92 /BOHR_TO_ANG, 1.66 /BOHR_TO_ANG, 243.0,   12, "AMERICIUM"    },  /*  95 */
    { { 'C', 'm' }, 0.912/BOHR_TO_ANG, 1.648/BOHR_TO_ANG, 247.0,   12, "CURIUM"       },  /*  96 */
    { { 'B', 'k' }, 0.9  /BOHR_TO_ANG, 1.64 /BOHR_TO_ANG, 247.0,   12, "BERKELIUM"    },  /*  97 */
    { { 'C', 'f' }, 0.888/BOHR_TO_ANG, 1.628/BOHR_TO_ANG, 251.0,   12, "CALIFORNIUM"  },  /*  98 */
    { { 'E', 's' }, 0.88 /BOHR_TO_ANG, 1.62 /BOHR_TO_ANG, 254.0,   12, "EINSTEINIUM"  },  /*  99 */
    { { 'F', 'm' }, 0.872/BOHR_TO_ANG, 1.608/BOHR_TO_ANG, 257.0,   12, "FERMIUM"      },  /* 100 */
    { { 'M', 'd' }, 0.86 /BOHR_TO_ANG, 1.6  /BOHR_TO_ANG, 258.0,   12, "MENDELEVIUM"  },  /* 101 */
    { { 'N', 'o' }, 0.848/BOHR_TO_ANG, 1.588/BOHR_TO_ANG, 259.0,   12, "NOBELIUM"     },  /* 102 */
    { { 'L', 'r' }, 0.84 /BOHR_TO_ANG, 1.58 /BOHR_TO_ANG, 260.0,   12, "LAWRENCIUM"   }   /* 103 */ /* Lw? */
        };

#else

extern ElemStruct ElementArr[MAXELEMNO];

#endif


#endif /* !HAATOM_H */

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