source: src/periodentafel.hpp@ 70c333f

#ifndef PERIODENTAFEL_HPP_
#define PERIODENTAFEL_HPP_

using namespace std;

#include "defs.hpp"
#include "helpers.hpp"

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

// ====================================== 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.
 */
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 *path = NULL);
        bool StorePeriodentafel(char *path = NULL) const;

        private:
};


#endif /*PERIODENTAFEL_HPP_*/