Changes in src/atom.cpp [ad2b411:36166d]

File:

• src/atom.cpp (modified) (4 diffs)

src/atom.cpp

@@ -12 +12 @@
 #include "element.hpp"
 #include "lists.hpp"
-#include "memoryallocator.hpp"
 #include "parser.hpp"
 #include "vector.hpp"
 #include "World.hpp"
 #include "molecule.hpp"
+#include "Shapes/Shape.hpp"
+
+#include <iomanip>
 
 /************************************* Functions for class atom *************************************/
@@ -112 +114 @@
  * \return true - is inside, false - is not
  */
-bool atom::IsInParallelepiped(const Vector offset, const double *parallelepiped) const
-{
-  return (node->IsInParallelepiped(offset, parallelepiped));
+bool atom::IsInShape(const Shape& shape) const
+{
+  return shape.isInside(*node);
 };
 
@@ -159 +161 @@
   * \return true - \a *out present, false - \a *out is NULL
  */
-bool atom::OutputArrayIndexed(ofstream * const out, const int *ElementNo, int *AtomNo, const char *comment) const
+bool atom::OutputArrayIndexed(ostream * const out, const int *ElementNo, int *AtomNo, const char *comment) const
 {
   AtomNo[type->Z]++;  // increment number
@@ -236 +238 @@
  * \param *AtomNo pointer to atom counter that is increased by one
  */
-void atom::OutputMPQCLine(ofstream * const out, const Vector *center, int *AtomNo = NULL) const
+void atom::OutputMPQCLine(ostream * const out, const Vector *center, int *AtomNo = NULL) const
 {
   *out << "\t\t" << type->symbol << " [ " << x[0]-center->at(0) << "\t" << x[1]-center->at(1) << "\t" << x[2]-center->at(2) << " ]" << endl;