Changes in src/molecule_fragmentation.cpp [952f38:c27778]

File:

• src/molecule_fragmentation.cpp (modified) (4 diffs)

src/molecule_fragmentation.cpp

@@ -15 +15 @@
 #include "config.hpp"
 #include "element.hpp"
-#include "Helpers/helpers.hpp"
+#include "helpers.hpp"
 #include "lists.hpp"
-#include "Helpers/Verbose.hpp"
-#include "Helpers/Log.hpp"
+#include "log.hpp"
+#include "memoryallocator.hpp"
 #include "molecule.hpp"
 #include "periodentafel.hpp"
 #include "World.hpp"
-#include "LinearAlgebra/Matrix.hpp"
-#include "Box.hpp"
-#include "stackclass.hpp"
 
 /************************************* Functions for class molecule *********************************/
@@ -1719 +1716 @@
   atom *Walker = NULL;
   atom *OtherWalker = NULL;
-  Matrix matrix = World::getInstance().getDomain().getM();
+  double * const cell_size = World::getInstance().getDomain();
+  double *matrix = ReturnFullMatrixforSymmetric(cell_size);
   enum Shading *ColorList = NULL;
   double tmp;
@@ -1759 +1757 @@
           Translationvector[i] = (tmp < 0) ? +1. : -1.;
       }
-      Translationvector *= matrix;
+      Translationvector.MatrixMultiplication(matrix);
       //Log() << Verbose(3) << "Translation vector is ";
       Log() << Verbose(0) << Translationvector <<  endl;
@@ -1790 +1788 @@
   delete(AtomStack);
   delete[](ColorList);
+  delete[](matrix);
   DoLog(2) && (Log() << Verbose(2) << "End of ScanForPeriodicCorrection." << endl);
 };