Changeset 17b3a5c for molecuilder/src/molecule.hpp

Timestamp:

Oct 9, 2009, 10:54:52 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

3efb4a

Parents:

70b7aa

Message:

forward declarations used to untangle interdependet classes.

• basically, everywhere in header files we removed '#include' lines were only pointer to the respective classes were used and the include line was moved to the implementation file.
• as a sidenote, lots of funny errors happened because headers were included via a nesting over three other includes. Now, all should be declared directly as needed, as only very little include lines remain in header files.

File:

• molecuilder/src/molecule.hpp (modified) (4 diffs)

molecuilder/src/molecule.hpp

@@ -8 +8 @@
 
 using namespace std;
+
+/*********************************************** includes ***********************************/
 
 // GSL headers
@@ -25 +27 @@
 #include <vector>
 
-#include "atom.hpp"
-#include "bond.hpp"
-#include "element.hpp"
-#include "leastsquaremin.hpp"
-#include "linkedcell.hpp"
-#include "parser.hpp"
-#include "periodentafel.hpp"
+#include "graph.hpp"
 #include "stackclass.hpp"
 #include "tesselation.hpp"
-#include "vector.hpp"
-
+
+/****************************************** forward declarations *****************************/
+
+class atom;
+class bond;
+class element;
+class ForceMatrix;
+class LinkedCell;
 class molecule;
 class MoleculeLeafClass;
 class MoleculeListClass;
+class periodentafel;
+class Vector;
 
 /******************************** Some definitions for easier reading **********************************/
-
-#define KeyStack deque<int>
-#define KeySet set<int>
-#define NumberValuePair pair<int, double>
-#define Graph map <KeySet, NumberValuePair, KeyCompare >
-#define GraphPair pair <KeySet, NumberValuePair >
-#define KeySetTestPair pair<KeySet::iterator, bool>
-#define GraphTestPair pair<Graph::iterator, bool>
 
 #define MoleculeList list <molecule *>
@@ -56 +52 @@
 #define DistanceMap multimap < double, atom* >
 #define DistanceTestPair pair < DistanceMap::iterator, bool>
-
-
-//#define LinkedAtoms list <atom *>
-
-/******************************** Some small functions and/or structures **********************************/
-
-struct KeyCompare
-{
-  bool operator() (const KeySet SubgraphA, const KeySet SubgraphB) const;
-};
-
-//bool operator < (KeySet SubgraphA, KeySet SubgraphB);   //note: this declaration is important, otherwise normal < is used (producing wrong order)
-inline void InsertFragmentIntoGraph(ofstream *out, struct UniqueFragments *Fragment); // Insert a KeySet into a Graph
-inline void InsertGraphIntoGraph(ofstream *out, Graph &graph1, Graph &graph2, int *counter);  // Insert all KeySet's in a Graph into another Graph
-int CompareDoubles (const void * a, const void * b);
 
 
@@ -214 +195 @@
   void SetNameFromFilename(const char *filename);
   void SetBoxDimension(Vector *dim);
-  double * ReturnFullMatrixforSymmetric(double *cell_size);
   void ScanForPeriodicCorrection(ofstream *out);
   bool VerletForceIntegration(ofstream *out, char *file, config &configuration);