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ra80fbdf	rcd4ccc
1	1	SOURCE = atom.cpp bond.cpp boundary.cpp builder.cpp config.cpp element.cpp ellipsoid.cpp helpers.cpp linkedcell.cpp moleculelist.cpp molecules.cpp parser.cpp periodentafel.cpp tesselation.cpp tesselationhelpers.cpp vector.cpp verbose.cpp
2		HEADER = atom.hpp bond.hpp boundary.hpp config.hpp defs.hpp el~~lipsoid.hpp helpers.hpp linkedcell.hpp molecules.hpp parser.hpp periodentafel.hpp stackclass.hpp tesselation.hpp tesselationhelpers.hpp vector~~.hpp
	2	HEADER = atom.hpp bond.hpp boundary.hpp config.hpp defs.hpp element.hpp ellipsoid.hpp helpers.hpp linkedcell.hpp molecules.hpp parser.hpp periodentafel.hpp stackclass.hpp tesselation.hpp tesselationhelpers.hpp vector.hpp verbose.hpp
3	3
4	4	bin_PROGRAMS = molecuilder joiner analyzer

src/atom.hpp

-              ra80fbdf
+              rcd4ccc
 using namespace std;
+#include "periodentafel.hpp"
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+#include <iostream>
+#include "element.hpp"
 #include "tesselation.hpp"
 #include "vector.hpp"

src/bond.hpp

-              ra80fbdf
+              rcd4ccc
 using namespace std;
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
 #include "atom.hpp"

src/config.hpp

-              ra80fbdf
+              rcd4ccc
 using namespace std;
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
 #include "molecules.hpp"

src/element.cpp

-              ra80fbdf
+              rcd4ccc
  */
+#include "periodentafel.hpp"
+#include <iomanip>
+#include <fstream>
+#include "element.hpp"
 /************************************* Functions for class element **********************************/

src/helpers.hpp

-              ra80fbdf
+              rcd4ccc
 using namespace std;
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
 #include <iostream>
 …
 #include "defs.hpp"
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+#include "verbose.hpp"
 /********************************************** helpful functions *********************************/
 …
 };
-/************************************* Class Verbose & Binary *******************************/
-/** Verbose is an IO manipulator, that writes tabs according to \a Verbosity level.
- */
-class Verbose
+{
-  public:
-    Verbose(int value) : Verbosity(value) { }
-    ostream& print (ostream &ost) const;
-  private:
-    int Verbosity;
-};
-ostream& operator<<(ostream& ost,const Verbose& m);
-/** Binary is an IO manipulator, that writes 0 and 1 according to number \a Binary.
- */
-class Binary
+{
-  public:
-    Binary(int value) : BinaryNumber(value) { }
-    ostream& print (ostream &ost) const;
-  private:
-    int BinaryNumber;
-};
-ostream& operator<<(ostream& ost,const Binary& m);
 #endif /*HELPERS_HPP_*/

src/molecules.hpp

-              ra80fbdf
+              rcd4ccc
 #include "atom.hpp"
 #include "bond.hpp"
+#include "element.hpp"
 #include "helpers.hpp"
 #include "linkedcell.hpp"
 …
 class MoleculeLeafClass;
 class MoleculeListClass;
-class Verbose;
 /******************************** Some definitions for easier reading **********************************/

src/periodentafel.cpp

-              ra80fbdf
+              rcd4ccc
 using namespace std;
+#include <iomanip>
+#include <fstream>
+#include "helpers.hpp"
 #include "periodentafel.hpp"
+#include "verbose.hpp"
 /************************************* Functions for class periodentafel ***************************/

src/periodentafel.hpp

-              ra80fbdf
+              rcd4ccc
 using namespace std;
-#include "defs.hpp"
-#include "helpers.hpp"
 // include config.h
 …
 #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.

src/stackclass.hpp

ra80fbdf	rcd4ccc
1	1	#ifndef STACKCLASS_HPP_
2	2	#define STACKCLASS_HPP_
	3
	4	#include "verbose.hpp"
3	5
4	6	template <typename T> class StackClass;

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