Changes in src/linkedcell.cpp [f66195:1999d8]

File:

• src/linkedcell.cpp (modified) (2 diffs)

src/linkedcell.cpp

@@ -6 +6 @@
 
 
-#include "atom.hpp"
-#include "helpers.hpp"
 #include "linkedcell.hpp"
-#include "molecule.hpp"
+#include "molecules.hpp"
 #include "tesselation.hpp"
-#include "vector.hpp"
 
 // ========================================================= class LinkedCell ===========================================
@@ -104 +101 @@
 };
 
-
-/** Puts all atoms in \a *mol into a linked cell list with cell's lengths of \a RADIUS
- * \param *set LCNodeSet class with all LCNode's
- * \param RADIUS edge length of cells
- */
-LinkedCell::LinkedCell(LinkedNodes *set, double radius)
-{
-  class TesselPoint *Walker = NULL;
-  RADIUS = radius;
-  LC = NULL;
-  for(int i=0;i<NDIM;i++)
-    N[i] = 0;
-  index = -1;
-  max.Zero();
-  min.Zero();
-  cout << Verbose(1) << "Begin of LinkedCell" << endl;
-  if (set->empty()) {
-    cerr << "ERROR: set contains no linked cell nodes!" << endl;
-    return;
-  }
-  // 1. find max and min per axis of atoms
-  LinkedNodes::iterator Runner = set->begin();
-  for (int i=0;i<NDIM;i++) {
-    max.x[i] = (*Runner)->node->x[i];
-    min.x[i] = (*Runner)->node->x[i];
-  }
-  for (LinkedNodes::iterator Runner = set->begin(); Runner != set->end(); Runner++) {
-    Walker = *Runner;
-    for (int i=0;i<NDIM;i++) {
-      if (max.x[i] < Walker->node->x[i])
-        max.x[i] = Walker->node->x[i];
-      if (min.x[i] > Walker->node->x[i])
-        min.x[i] = Walker->node->x[i];
-    }
-  }
-  cout << Verbose(2) << "Bounding box is " << min << " and " << max << "." << endl;
-
-  // 2. find then number of cells per axis
-  for (int i=0;i<NDIM;i++) {
-    N[i] = (int)floor((max.x[i] - min.x[i])/RADIUS)+1;
-  }
-  cout << Verbose(2) << "Number of cells per axis are " << N[0] << ", " << N[1] << " and " << N[2] << "." << endl;
-
-  // 3. allocate the lists
-  cout << Verbose(2) << "Allocating cells ... ";
-  if (LC != NULL) {
-    cout << Verbose(1) << "ERROR: Linked Cell list is already allocated, I do nothing." << endl;
-    return;
-  }
-  LC = new LinkedNodes[N[0]*N[1]*N[2]];
-  for (index=0;index<N[0]*N[1]*N[2];index++) {
-    LC [index].clear();
-  }
-  cout << "done."  << endl;
-
-  // 4. put each atom into its respective cell
-  cout << Verbose(2) << "Filling cells ... ";
-  for (LinkedNodes::iterator Runner = set->begin(); Runner != set->end(); Runner++) {
-    Walker = *Runner;
-    for (int i=0;i<NDIM;i++) {
-      n[i] = (int)floor((Walker->node->x[i] - min.x[i])/RADIUS);
-    }
-    index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
-    LC[index].push_back(Walker);
-    //cout << Verbose(2) << *Walker << " goes into cell " << n[0] << ", " << n[1] << ", " << n[2] << " with No. " << index << "." << endl;
-  }
-  cout << "done."  << endl;
-  cout << Verbose(1) << "End of LinkedCell" << endl;
-};
-
 /** Destructor for class LinkedCell.
  */