Changeset 834ff3 for molecuilder/src/linkedcell.hpp

Timestamp:

Aug 3, 2009, 2:48:42 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

d8fce3, e78824

Parents:

4e4940

Message:

Huge refactoring of Tesselation routines, but not finished yet.

• new file tesselation.cpp with all of classes tesselation, Boundary..Set and CandidatesForTesselationOB
• new file tesselationhelper.cpp with all auxiliary functions.
• boundary.cpp just contains super functions, combininb molecule and Tesselation pointers
• new pointer molecule::TesselStruct
• PointMap, LineMap, TriangleMap DistanceMap have been moved from molecules.hpp to tesselation.hpp
• new abstract class PointCloud and TesselPoint
• atom inherits TesselPoint
• molecule inherits PointCloud (i.e. a set of TesselPoints) and implements all virtual functions for the chained list
• TriangleFilesWritten is thrown out, intermediate steps are written in find_nonconvex_border and not in find_next_triangle()
• LinkedCell class uses TesselPoint as its nodes, i.e. as long as any class inherits TesselPoint, it may make use of LinkedCell as well and a PointCloud is used to initialize
• class atom and bond definitions have been moved to own header files

NOTE: This is not bugfree yet. Tesselation of heptan produces way too many triangles, but runs without faults or leaks.

File:

• molecuilder/src/linkedcell.hpp (modified) (3 diffs)

molecuilder/src/linkedcell.hpp

@@ +1 @@
+/*
+ * linkedcell.hpp
+ *
+ *  If the linked cell should be usable, the class has to inherit LCNodeSet and the nodes (containing the Vectors) have to inherit LCNode. This works well
+ *  for molecule and atom classes.
+ *
+ *  Created on: Aug 3, 2009
+ *      Author: heber
+ */
+
 #ifndef LINKEDCELL_HPP_
 #define LINKEDCELL_HPP_
+
+using namespace std;
 
 // include config.h
@@ -7 +19 @@
 #endif
 
-#include "molecules.hpp"
+#include <list>
 
-#define LinkedAtoms list <atom *>
+#include "defs.hpp"
+#include "helpers.hpp"
+#include "vector.hpp"
 
-class LinkedCell{
+class TesselPoint;
+class PointCloud;
+
+#define LinkedNodes list<TesselPoint *>
+
+/** Linked Cell class for containing Vectors in real space efficiently.
+ */
+class LinkedCell {
   public:
     Vector max;       // upper boundary
     Vector min;       // lower boundary
-    LinkedAtoms *LC;  // linked cell list
+    LinkedNodes *LC;  // linked cell list
     double RADIUS;    // cell edge length
     int N[NDIM];      // number of cells per axis
@@ -22 +43 @@
 
     LinkedCell();
-    LinkedCell(molecule *mol, double RADIUS);
+    LinkedCell(PointCloud *set, double RADIUS);
     ~LinkedCell();
-    LinkedAtoms* GetCurrentCell();
-    bool SetIndexToAtom(atom *Walker);
+    LinkedNodes* GetCurrentCell();
+    bool SetIndexToNode(TesselPoint *Walker);
     bool SetIndexToVector(Vector *x);
     bool CheckBounds();
 
     // not implemented yet
-    bool AddAtom(atom *Walker);
-    bool DeleteAtom(atom *Walker);
-    bool MoveAtom(atom *Walker);
+    bool AddNode(Vector *Walker);
+    bool DeleteNode(Vector *Walker);
+    bool MoveNode(Vector *Walker);
 };