Changes in src/molecule_geometry.cpp [112b09:c94eeb]

File:

• src/molecule_geometry.cpp (modified) (5 diffs)

src/molecule_geometry.cpp

@@ -19 +19 @@
 #include "World.hpp"
 #include "Plane.hpp"
+#include "Matrix.hpp"
 #include <boost/foreach.hpp>
 
@@ -154 +155 @@
 
   const double *cell_size = World::getInstance().getDomain();
-  double *M = ReturnFullMatrixforSymmetric(cell_size);
+  double *M_double = ReturnFullMatrixforSymmetric(cell_size);
+  Matrix M = Matrix(M_double);
+  delete[](M_double);
   a->MatrixMultiplication(M);
-  delete[](M);
 
   return a;
@@ -274 +276 @@
 {
   double * const cell_size = World::getInstance().getDomain();
-  double *matrix = ReturnFullMatrixforSymmetric(cell_size);
-  double *inversematrix = InverseMatrix(matrix);
+  double *matrix_double = ReturnFullMatrixforSymmetric(cell_size);
+  Matrix matrix = Matrix(matrix_double);
+  delete[](matrix_double);
+  Matrix inversematrix = matrix.invert();
   double tmp;
   bool flag;
@@ -324 +328 @@
     }
   } while (!flag);
-  delete[](matrix);
-  delete[](inversematrix);
 
   Center.Scale(1./static_cast<double>(getAtomCount()));
@@ -387 +389 @@
     DoLog(1) && (Log() << Verbose(1) << "Transforming molecule into PAS ... ");
     // the eigenvectors specify the transformation matrix
-    ActOnAllVectors( &Vector::MatrixMultiplication, (const double *) evec->data );
+    Matrix M = Matrix(evec->data);
+    ActOnAllVectors( &Vector::MatrixMultiplication, static_cast<const Matrix>(M));
     DoLog(0) && (Log() << Verbose(0) << "done." << endl);