Changeset 4dca8e

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

Location:

molecuilder/src

Files:

• Makefile.am (modified) (1 diff)
• atom.hpp (modified) (1 diff)
• bond.hpp (modified) (1 diff)
• config.hpp (modified) (1 diff)
• element.cpp (modified) (1 diff)
• element.hpp (added)
• helpers.hpp (modified) (3 diffs)
• molecules.hpp (modified) (2 diffs)
• periodentafel.cpp (modified) (1 diff)
• periodentafel.hpp (modified) (2 diffs)
• stackclass.hpp (modified) (1 diff)
• verbose.hpp (added)

molecuilder/src/Makefile.am

@@ -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
-HEADER = atom.hpp bond.hpp boundary.hpp config.hpp defs.hpp ellipsoid.hpp helpers.hpp linkedcell.hpp molecules.hpp parser.hpp periodentafel.hpp stackclass.hpp tesselation.hpp tesselationhelpers.hpp vector.hpp
+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
 
 bin_PROGRAMS = molecuilder joiner analyzer

molecuilder/src/atom.hpp

@@ -11 +11 @@
 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"

molecuilder/src/bond.hpp

@@ -10 +10 @@
 
 using namespace std;
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 
 #include "atom.hpp"

molecuilder/src/config.hpp

@@ -10 +10 @@
 
 using namespace std;
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 
 #include "molecules.hpp"

molecuilder/src/element.cpp

@@ -5 +5 @@
  */
 
-#include "periodentafel.hpp"
+#include <iomanip>
+#include <fstream>
+
+#include "element.hpp"
 
 /************************************* Functions for class element **********************************/

molecuilder/src/helpers.hpp

@@ -8 +8 @@
 
 using namespace std;
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
 
 #include <iostream>
@@ -21 +26 @@
 
 #include "defs.hpp"
-
-// include config.h
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "verbose.hpp"
 
 /********************************************** helpful functions *********************************/
@@ -275 +276 @@
 };
 
-/************************************* 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_*/

molecuilder/src/molecules.hpp

@@ -27 +27 @@
 #include "atom.hpp"
 #include "bond.hpp"
+#include "element.hpp"
 #include "helpers.hpp"
 #include "linkedcell.hpp"
@@ -38 +39 @@
 class MoleculeLeafClass;
 class MoleculeListClass;
-class Verbose;
 
 /******************************** Some definitions for easier reading **********************************/

molecuilder/src/periodentafel.cpp

@@ -7 +7 @@
 using namespace std;
 
+#include <iomanip>
+#include <fstream>
+
+#include "helpers.hpp"
 #include "periodentafel.hpp"
+#include "verbose.hpp"
 
 /************************************* Functions for class periodentafel ***************************/

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.

molecuilder/src/stackclass.hpp

@@ -1 +1 @@
 #ifndef STACKCLASS_HPP_
 #define STACKCLASS_HPP_
+
+#include "verbose.hpp"
 
 template <typename T> class StackClass;