Changeset 9565ec for molecuilder/src/molecule.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/molecule.cpp (modified) (5 diffs)

molecuilder/src/molecule.cpp

@@ -23 +23 @@
 #include "tesselation.hpp"
 #include "vector.hpp"
+#include "World.hpp"
 
 /************************************* Functions for class molecule *********************************/
@@ -45 +46 @@
   for(int i=MAX_ELEMENTS;i--;)
     ElementsInMolecule[i] = 0;
-  cell_size[0] = cell_size[2] = cell_size[5]= 20.;
-  cell_size[1] = cell_size[3] = cell_size[4]= 0.;
   strcpy(name,"none");
 };
@@ -159 +158 @@
   double *matrix = NULL;
   bond *Binder = NULL;
+  double * const cell_size = World::get()->cell_size;
 
 //  Log() << Verbose(3) << "Begin of AddHydrogenReplacementAtom." << endl;
@@ -603 +603 @@
 void molecule::SetBoxDimension(Vector *dim)
 {
+  double * const cell_size = World::get()->cell_size;
   cell_size[0] = dim->x[0];
   cell_size[1] = 0.;
@@ -693 +694 @@
 bool molecule::CheckBounds(const Vector *x) const
 {
+  double * const cell_size = World::get()->cell_size;
   bool result = true;
   int j =-1;