Changeset 9565ec for molecuilder/src/analysis_correlation.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/analysis_correlation.cpp (modified) (6 diffs)

molecuilder/src/analysis_correlation.cpp

@@ -18 +18 @@
 #include "vector.hpp"
 #include "verbose.hpp"
+#include "World.hpp"
 
 
@@ -56 +57 @@
                 if (Walker->nr < OtherWalker->nr)
                   if ((type2 == NULL) || (OtherWalker->type == type2)) {
-                    distance = Walker->node->PeriodicDistance(OtherWalker->node, (*MolWalker)->cell_size);
+                    distance = Walker->node->PeriodicDistance(OtherWalker->node, World::get()->cell_size);
                     //Log() << Verbose(1) <<"Inserting " << *Walker << " and " << *OtherWalker << endl;
                     outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> (Walker, OtherWalker) ) );
@@ -97 +98 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
+      double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
       eLog() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
@@ -175 +176 @@
         Log() << Verbose(3) << "Current atom is " << *Walker << "." << endl;
         if ((type == NULL) || (Walker->type == type)) {
-          distance = Walker->node->PeriodicDistance(point, (*MolWalker)->cell_size);
+          distance = Walker->node->PeriodicDistance(point, World::get()->cell_size);
           Log() << Verbose(4) << "Current distance is " << distance << "." << endl;
           outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (Walker, point) ) );
@@ -209 +210 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
+      double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
       Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
@@ -314 +315 @@
   for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
     if ((*MolWalker)->ActiveFlag) {
-      double * FullMatrix = ReturnFullMatrixforSymmetric((*MolWalker)->cell_size);
+      double * FullMatrix = ReturnFullMatrixforSymmetric(World::get()->cell_size);
       double * FullInverseMatrix = InverseMatrix(FullMatrix);
       Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;