Changes in src/element.hpp [e345e3:2a76b0]

File:

• src/element.hpp (modified) (3 diffs)

src/element.hpp

@@ -28 +28 @@
  */
 class element {
+  enum {strfield_length=7};
   public:
     double mass;    //!< mass in g/mol
@@ -33 +34 @@
     double VanDerWaalsRadius;  //!< can-der-Waals radius
     int Z;          //!< atomic number
-    char name[64];  //!< atom name, i.e. "Hydrogren"
-    char symbol[3]; //!< short form of the atom, i.e. "H"
-    char period[8];    //!< period: n quantum number
-    char group[8];    //!< group: l quantum number
-    char block[8];    //!< block: l quantum number
-    element *previous;  //!< previous item in list
-    element *next;  //!< next element in list
-    int *sort;      //!< sorc criteria
+    char period[strfield_length+1];    //!< period: n quantum number
+    char group[strfield_length+1];    //!< group: l quantum number
+    char block[strfield_length+1];    //!< block: l quantum number
     double Valence;   //!< number of valence electrons for this element
     int NoValenceOrbitals;  //!< number of valence orbitals, used for determining bond degree in molecule::CreateConnectmatrix()
@@ -46 +42 @@
     double HBondAngle[NDIM];     //!< typical angle for one, two, three bonded hydrogen (in degrees)
 
-  element();
-  ~element();
+    element();
+    element(const element&);
+    ~element();
 
-  // accessor functions
-  atomicNumber_t getNumber() const;
-  std::string getSymbol() const;
-  std::string getName() const;
+    element &operator=(const element&);
 
-  //> print element entries to screen
-  bool Output(std::ostream * const out) const;
-  bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
+    // accessor functions
+    atomicNumber_t getNumber() const;
+    std::string &getSymbol();
+    const std::string &getSymbol() const;
+    std::string &getName();
+    const std::string &getName() const;
+
+    //> print element entries to screen
+    bool Output(std::ostream * const out) const;
+    bool Checkout(std::ostream * const out, const int No, const int NoOfAtoms) const;
 
   private:
+    std::string name;  //!< atom name, i.e. "Hydrogren"
+    std::string symbol; //!< short form of the atom, i.e. "H"
 };