Changes in src/molecule.hpp [6adb96:244a84]

File:

• src/molecule.hpp (modified) (6 diffs)

src/molecule.hpp

@@ -27 +27 @@
 #include <vector>
 
-#include <string>
-
 #include "graph.hpp"
 #include "stackclass.hpp"
 #include "tesselation.hpp"
-#include "Patterns/Observer.hpp"
 
 /****************************************** forward declarations *****************************/
@@ -83 +80 @@
  * Class incorporates number of types
  */
-class molecule : public PointCloud , public Observable {
+class molecule : public PointCloud {
   public:
     double cell_size[6];//!< cell size
@@ -102 +99 @@
     bool ActiveFlag;    //!< in a MoleculeListClass used to discern active from inactive molecules
     Vector Center;      //!< Center of molecule in a global box
+    char name[MAXSTRINGSIZE];         //!< arbitrary name
     int IndexNr;        //!< index of molecule in a MoleculeListClass
-    char name[MAXSTRINGSIZE];         //!< arbitrary name
-
-public:
+
   molecule(const periodentafel * const teil);
   virtual ~molecule();
 
-  //getter and setter
-  const std::string getName();
-  void setName(const std::string);
-
   // re-definition of virtual functions from PointCloud
+  const char * const GetName() const;
   Vector *GetCenter() const ;
   TesselPoint *GetPoint() const ;
   TesselPoint *GetTerminalPoint() const ;
+  int GetMaxId() const;
   void GoToNext() const ;
   void GoToPrevious() const ;
@@ -304 +298 @@
   bool OutputTemperatureFromTrajectories(ofstream * const output, int startstep, int endstep);
 
-  // Manipulation routines
-  void flipActiveFlag();
-
   private:
   int last_atom;      //!< number given to last atom
@@ -316 +307 @@
 /** A list of \a molecule classes.
  */
-class MoleculeListClass : public Observable {
+class MoleculeListClass {
   public:
     MoleculeList ListOfMolecules; //!< List of the contained molecules
@@ -332 +323 @@
   void Enumerate(ofstream *out);
   void Output(ofstream *out);
-  void DissectMoleculeIntoConnectedSubgraphs(molecule * const mol, config * const configuration);
+  void DissectMoleculeIntoConnectedSubgraphs(const periodentafel * const periode, config * const configuration);
   int CountAllAtoms() const;
-
-  // Methods moved here from the menus
-  // TODO: more refactoring needed on these methods
-  void flipChosen();
-  void createNewMolecule(periodentafel *periode);
-  void loadFromXYZ(periodentafel *periode);
-  void setMoleculeFilename();
-  void parseXYZIntoMolecule();
-  void eraseMolecule();
-
 
   // merging of molecules