Changeset 4dca8e for molecuilder/src/periodentafel.hpp

Timestamp:

Aug 3, 2009, 3:09:12 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

eb167d

Parents:

e78824

Message:

definitions for class element and verbose moved to their own header files and reducing contents of helpers.hpp

File:

• molecuilder/src/periodentafel.hpp (modified) (2 diffs)

molecuilder/src/periodentafel.hpp

@@ -3 +3 @@
 
 using namespace std;
-
-#include "defs.hpp"
-#include "helpers.hpp"
 
 // include config.h
@@ -12 +9 @@
 #endif
 
+#include <iostream>
+
+#include "defs.hpp"
+#include "element.hpp"
+
 // ====================================== class definitions =========================
 
-class element;
-class periodentafel;
-
-/** Chemical element.
- * Class incorporates data for a certain chemical element to be referenced from atom class.
- */
-class element {
-  public:
-    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
-    int No;         //!< number of element set on periodentafel::Output()
-    double Valence;   //!< number of valence electrons for this element
-    int NoValenceOrbitals;  //!< number of valence orbitals, used for determining bond degree in molecule::CreateConnectmatrix()
-    double HBondDistance[NDIM]; //!< distance in Angstrom of this element to hydrogen  (for single, double and triple bonds)
-    double HBondAngle[NDIM];     //!< typical angle for one, two, three bonded hydrogen (in degrees)
-
-  element();
-  ~element();
-
-  //> print element entries to screen
-  bool Output(ofstream *out) const;
-  bool Checkout(ofstream *out, const int No, const int NoOfAtoms) const;
-
-  private:
-};
 
 /** Periodentafel is a list of all elements sorted by their atomic number.