Changeset 9565ec for molecuilder/src/molecule_fragmentation.cpp

Timestamp:

Mar 3, 2010, 10:13:19 AM (15 years ago)

Author:

Frederik Heber <heber@…>

Children:

5a40b8, 8758eb, bd506d

Parents:

9f03b2

Message:

singleton class World introduced, contains only cell_size from class molecule.

• class World is actually code from Till Crueger from his branch StructureRefactoring.
• has been introduced here in minimalistic form to allow molecule::cell_size to be outsourced to World::cell_size
• access to cell_size can be obtained from anyhwere by invoking World::get()->cell_size
• INFO: cell_size was placed in class molecule for the fragmentation procedure where the cell_size had to be individually adapted to each fragment.

• all appearances have been changed accordingly. Where appropriate we have employed a const pointer onto cell_size.

Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/molecule_fragmentation.cpp (modified) (3 diffs)

molecuilder/src/molecule_fragmentation.cpp

@@ -18 +18 @@
 #include "molecule.hpp"
 #include "periodentafel.hpp"
+#include "World.hpp"
 
 /************************************* Functions for class molecule *********************************/
@@ -843 +844 @@
 
   Leaf->BondDistance = mol->BondDistance;
-  for(int i=NDIM*2;i--;)
-    Leaf->cell_size[i] = mol->cell_size[i];
 
   // first create the minimal set of atoms from the KeySet
@@ -1654 +1653 @@
   atom *Walker = NULL;
   atom *OtherWalker = NULL;
+  double * const cell_size = World::get()->cell_size;
   double *matrix = ReturnFullMatrixforSymmetric(cell_size);
   enum Shading *ColorList = NULL;