Changes in src/LinearAlgebra/Matrix.cpp [5b4605:80cecb5]

File:

• src/LinearAlgebra/Matrix.cpp (modified) (7 diffs)

src/LinearAlgebra/Matrix.cpp

@@ +1 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
 /*
  * Matrix.cpp
@@ -5 +12 @@
  *      Author: crueger
  */
+
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
+#include "Helpers/MemDebug.hpp"
 
 #include "LinearAlgebra/Matrix.hpp"
@@ -108 +122 @@
 }
 
+void Matrix::rotation(const double x, const double y, const double z)
+{
+  set(0,0, cos(y)*cos(z));
+  set(0,1, cos(z)*sin(x)*sin(y) - cos(x)*sin(z));
+  set(0,2, cos(x)*cos(z)*sin(y) + sin(x) * sin(z));
+  set(1,0, cos(y)*sin(z));
+  set(1,1, cos(x)*cos(z) + sin(x)*sin(y)*sin(z));
+  set(1,2, -cos(z)*sin(x) + cos(x)*sin(y)*sin(z));
+  set(2,0, -sin(y));
+  set(2,1, cos(y)*sin(x));
+  set(2,2, cos(x)*cos(y));
+}
+
 Matrix &Matrix::operator=(const Matrix &src){
   if(&src!=this){
@@ -213 +240 @@
 
 
-void Matrix::transpose()
+Matrix &Matrix::transpose()
 {
   double tmp;
@@ -219 +246 @@
     for (int j=i+1;j<NDIM;j++) {
       tmp = at(j,i);
+      at(j,i) = at(i,j);
       at(i,j) = tmp;
-      at(j,i) = tmp;
-    }
+    }
+  return *this;
 }
 
@@ -253 +281 @@
   gsl_eigen_symmv_free(T);
   gsl_matrix_memcpy(content->content, evec);
+  gsl_matrix_free(evec);
   Vector evalues(gsl_vector_get(eval,0), gsl_vector_get(eval,1), gsl_vector_get(eval,2));
+  gsl_vector_free(eval);
   return evalues;
 }
@@ -315 +345 @@
 
 Vector operator*(const Matrix &mat,const Vector &vec){
-  gsl_vector *res = gsl_vector_calloc(NDIM);
-  gsl_blas_dgemv( CblasNoTrans, 1.0, mat.content->content, vec.content->content, 0.0, res);
-  VectorContent *content = new VectorContent();
-  content->content = res;
-  return Vector(content);
+  Vector res;
+  gsl_blas_dgemv( CblasNoTrans, 1.0, mat.content->content, vec.content->content, 0.0, res.content->content);
+  return res;
 }