Changeset 0d111b for molecuilder/src/moleculelist.cpp

Timestamp:

Apr 29, 2010, 1:55:21 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

070651, 5d1a94

Parents:

90c4460 (diff), 32842d8 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'VectorRefactoring' into StructureRefactoring

Conflicts:

molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/ellipsoid.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/tesselationhelpers.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp

File:

• molecuilder/src/moleculelist.cpp (modified) (4 diffs)

molecuilder/src/moleculelist.cpp

@@ -162 +162 @@
         Walker = Walker->next;
         counts[Walker->type->getNumber()]++;
-        if (Walker->x.DistanceSquared(&Origin) > size)
-          size = Walker->x.DistanceSquared(&Origin);
+        if (Walker->x.DistanceSquared(Origin) > size)
+          size = Walker->x.DistanceSquared(Origin);
       }
       // output Index, Name, number of atoms, chemical formula
@@ -502 +502 @@
           if ((Runner->type->Z == 1) && (Runner->nr > Walker->nr) && (Binder->GetOtherAtom(Runner) != Binder->GetOtherAtom(Walker))) { // (hydrogens have only one bonding partner!)
             // 4. evaluate the morse potential for each matrix component and add up
-            distance = Runner->x.Distance(&Walker->x);
+            distance = Runner->x.Distance(Walker->x);
             //Log() << Verbose(0) << "Fragment " << (*ListRunner)->name << ": " << *Runner << "<= " << distance << "=>" << *Walker << ":" << endl;
             for (int k = 0; k < a; k++) {
@@ -687 +687 @@
     for (int k = 0; k < NDIM; k++) {
       j += k + 1;
-      BoxDimension.x[k] = 2.5 * (configuration->GetIsAngstroem() ? 1. : 1. / AtomicLengthToAngstroem);
-      cell_size[j] = BoxDimension.x[k] * 2.;
+      BoxDimension[k] = 2.5 * (configuration->GetIsAngstroem() ? 1. : 1. / AtomicLengthToAngstroem);
+      cell_size[j] = BoxDimension[k] * 2.;
     }
     (*ListRunner)->Translate(&BoxDimension);
@@ -927 +927 @@
   // center at set box dimensions
   mol->CenterEdge(&center);
-  World::getInstance().getDomain()[0] = center.x[0];
+  World::getInstance().getDomain()[0] = center[0];
   World::getInstance().getDomain()[1] = 0;
-  World::getInstance().getDomain()[2] = center.x[1];
+  World::getInstance().getDomain()[2] = center[1];
   World::getInstance().getDomain()[3] = 0;
   World::getInstance().getDomain()[4] = 0;
-  World::getInstance().getDomain()[5] = center.x[2];
+  World::getInstance().getDomain()[5] = center[2];
   insert(mol);
 }