Changes in src/element.hpp [e345e3:83f176]

File:

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

src/element.hpp

@@ -22 +22 @@
 #include "types.hpp"
 
+class periodentafel;
+
 /********************************************** declarations *******************************/
 
@@ -28 +30 @@
  */
 class element {
+  friend class periodentafel;
   public:
+    element();
+    element(const element&);
+    ~element();
+
+    element &operator=(const element&);
+
+    // accessor functions
+    atomicNumber_t getNumber() const;
+    double getMass() const;
+    double getCovalentRadius() const;
+    double getVanDerWaalsRadius() const;
+    int getAtomicNumber() const;
+    double getValence() const;
+    int getNoValenceOrbitals() const;
+    double getHBondDistance(const int i) const;
+    double getHBondAngle(const int i) const;
+
+    std::string &getSymbol();
+    const std::string &getSymbol() const;
+    void setSymbol(const std::string &temp);
+
+    std::string &getName();
+    const std::string &getName() const;
+    void setName(const std::string &temp);
+
+    //> 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:
     double mass;    //!< mass in g/mol
     double CovalentRadius;  //!< covalent radius
     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
+    std::string period;    //!< period: n quantum number
+    std::string group;    //!< group: l quantum number
+    std::string block;    //!< 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 +74 @@
     double HBondAngle[NDIM];     //!< typical angle for one, two, three bonded hydrogen (in degrees)
 
-  element();
-  ~element();
-
-  // accessor functions
-  atomicNumber_t getNumber() const;
-  std::string getSymbol() 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. "Hydrogen"
+    std::string symbol; //!< short form of the atom, i.e. "H"
 };