Changes in src/atom_atominfo.cpp [112b09:97b825]

File:

• src/atom_atominfo.cpp (modified) (2 diffs)

src/atom_atominfo.cpp

@@ -10 +10 @@
 #include "periodentafel.hpp"
 #include "World.hpp"
+#include "element.hpp"
 #include "atom_atominfo.hpp"
 
 /** Constructor of class AtomInfo.
  */
-AtomInfo::AtomInfo() : type(NULL) {};
+AtomInfo::AtomInfo() :
+  AtomicElement(NULL)
+{};
+
+/** Copy constructor of class AtomInfo.
+ */
+AtomInfo::AtomInfo(const AtomInfo &_atom) :
+    AtomicPosition(_atom.AtomicPosition),
+    AtomicElement(_atom.AtomicElement)
+{};
+
+AtomInfo::AtomInfo(const VectorInterface &_v) :
+    AtomicPosition(_v.getPosition()),
+    AtomicElement(NULL)
+{};
 
 /** Destructor of class AtomInfo.
@@ -22 +37 @@
 };
 
-const element *AtomInfo::getType(){
-  return type;
+const element *AtomInfo::getType() const
+{
+  return AtomicElement;
+}
+
+const double& AtomInfo::operator[](size_t i) const
+{
+  return AtomicPosition[i];
+}
+
+const double& AtomInfo::at(size_t i) const
+{
+  return AtomicPosition.at(i);
+}
+
+void AtomInfo::set(size_t i, const double value)
+{
+  AtomicPosition.at(i) = value;
+}
+
+const Vector& AtomInfo::getPosition() const
+{
+  return AtomicPosition;
 }
 
 void AtomInfo::setType(const element* _type) {
-  type = _type;
+  AtomicElement = _type;
 }
 
-void AtomInfo::setType(int Z) {
+void AtomInfo::setType(const int Z) {
   const element *elem = World::getInstance().getPeriode()->FindElement(Z);
   setType(elem);
 }
+
+void AtomInfo::setPosition(const Vector& _vector)
+{
+  AtomicPosition = _vector;
+  //cout << "AtomInfo::setPosition: " << getType()->symbol << " at " << getPosition() << endl;
+}
+
+const VectorInterface& AtomInfo::operator+=(const Vector& b)
+{
+  AtomicPosition += b;
+  return *this;
+}
+
+const VectorInterface& AtomInfo::operator-=(const Vector& b)
+{
+  AtomicPosition -= b;
+  return *this;
+}
+
+Vector const AtomInfo::operator+(const Vector& b) const
+{
+  Vector a(AtomicPosition);
+  a += b;
+  return a;
+}
+
+Vector const AtomInfo::operator-(const Vector& b) const
+{
+  Vector a(AtomicPosition);
+  a -= b;
+  return a;
+}
+
+double AtomInfo::distance(const Vector &point) const
+{
+  return AtomicPosition.distance(point);
+}
+
+double AtomInfo::DistanceSquared(const Vector &y) const
+{
+  return AtomicPosition.DistanceSquared(y);
+}
+
+double AtomInfo::distance(const VectorInterface &_atom) const
+{
+  return _atom.distance(AtomicPosition);
+}
+
+double AtomInfo::DistanceSquared(const VectorInterface &_atom) const
+{
+  return _atom.DistanceSquared(AtomicPosition);
+}
+
+VectorInterface &AtomInfo::operator=(const Vector& _vector)
+{
+  AtomicPosition = _vector;
+  return *this;
+}
+
+void AtomInfo::ScaleAll(const double *factor)
+{
+  AtomicPosition.ScaleAll(factor);
+}
+
+void AtomInfo::ScaleAll(const Vector &factor)
+{
+  AtomicPosition.ScaleAll(factor);
+}
+
+void AtomInfo::Scale(const double factor)
+{
+  AtomicPosition.Scale(factor);
+}
+
+void AtomInfo::Zero()
+{
+  AtomicPosition.Zero();
+}
+
+void AtomInfo::One(const double one)
+{
+  AtomicPosition.One(one);
+}
+
+void AtomInfo::LinearCombinationOfVectors(const Vector &x1, const Vector &x2, const Vector &x3, const double * const factors)
+{
+  AtomicPosition.LinearCombinationOfVectors(x1,x2,x3,factors);
+}
+
+const AtomInfo& operator*=(AtomInfo& a, const double m)
+{
+  a.Scale(m);
+  return a;
+}
+
+AtomInfo const operator*(const AtomInfo& a, const double m)
+{
+  AtomInfo copy(a);
+  copy *= m;
+  return copy;
+}
+
+AtomInfo const operator*(const double m, const AtomInfo& a)
+{
+  AtomInfo copy(a);
+  copy *= m;
+  return copy;
+}
+
+std::ostream & AtomInfo::operator << (std::ostream &ost) const
+{
+  return (ost << getPosition());
+}
+
+std::ostream & operator << (std::ostream &ost, const AtomInfo &a)
+{
+  ost << a;
+  return ost;
+}
+