Changeset 375dcf for molecuilder/src/molecules.hpp

Timestamp:

Jun 27, 2008, 9:14:58 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

74baec

Parents:

d7b1bf

git-author:

Frederik Heber <heber@…> (06/27/08 21:12:52)

git-committer:

Frederik Heber <heber@…> (06/27/08 21:14:58)

Message:

introduced shieldings to analyzer and joiner

both now handle pcp.sigma_all...csv files just as pcp.forces.all. Therefore the data format in pcp/perturbed.c was adapted a bit, as we need a header.
periodentafel.hpp got periodentafel and element class from molecules.hpp

File:

• molecuilder/src/molecules.hpp (modified) (3 diffs)

molecuilder/src/molecules.hpp

@@ -22 +22 @@
 
 #include "helpers.hpp"
+#include "periodentafel.hpp"
 #include "stackclass.hpp"
 #include "vector.hpp"
@@ -28 +29 @@
 class bond;
 class config;
-class element;
 class molecule;
 class MoleculeListClass;
-class periodentafel;
 class vector;
 class Verbose;
@@ -58 +57 @@
 /************************************* Class definitions ****************************************/
 
-/** 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.
- */
-class periodentafel {
-  public:
-    element *start; //!< start of element list
-    element *end;   //!< end of element list
-    char header1[MAXSTRINGSIZE]; //!< store first header line
-    char header2[MAXSTRINGSIZE]; //!< store second header line
-  
-  periodentafel();
-  ~periodentafel(); 
-  
-  bool AddElement(element *pointer);
-  bool RemoveElement(element *pointer);
-  bool CleanupPeriodtable();
-  element * FindElement(int Z);
-  element * FindElement(char *shorthand) const;
-  element * AskElement(); 
-  bool Output(ofstream *output) const;
-  bool Checkout(ofstream *output, const int *checkliste) const;
-  bool LoadPeriodentafel(char *filename = NULL);
-  bool StorePeriodentafel(char *filename = NULL) const;
-  
-  private:
-};
 
 // some algebraic matrix stuff