Changeset 9565ec for molecuilder/src/moleculelist.cpp

Timestamp:

Mar 3, 2010, 10:13:19 AM (16 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/moleculelist.cpp (modified) (4 diffs)

molecuilder/src/moleculelist.cpp

@@ -19 +19 @@
 #include "memoryallocator.hpp"
 #include "periodentafel.hpp"
+#include "World.hpp"
 
 /*********************************** Functions for class MoleculeListClass *************************/
@@ -638 +639 @@
   int FragmentCounter = 0;
   ofstream output;
-
+  double cell_size_backup[6];
+  double * const cell_size = World::get()->cell_size;
+
+  // backup cell_size
+  for (int i=0;i<6;i++)
+    cell_size_backup[i] = cell_size[i];
   // store the fragments as config and as xyz
   for (MoleculeList::iterator ListRunner = ListOfMolecules.begin(); ListRunner != ListOfMolecules.end(); ListRunner++) {
@@ -682 +688 @@
       j += k + 1;
       BoxDimension.x[k] = 2.5 * (configuration->GetIsAngstroem() ? 1. : 1. / AtomicLengthToAngstroem);
-      (*ListRunner)->cell_size[j] += BoxDimension.x[k] * 2.;
+      cell_size[j] = BoxDimension.x[k] * 2.;
     }
     (*ListRunner)->Translate(&BoxDimension);
@@ -724 +730 @@
   // printing final number
   Log() << Verbose(2) << "Final number of fragments: " << FragmentCounter << "." << endl;
+
+  // restore cell_size
+  for (int i=0;i<6;i++)
+    cell_size[i] = cell_size_backup[i];
 
   return result;