Changeset dcbdf2 for molecuilder/src

Timestamp:

Oct 5, 2009, 10:08:57 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

3746440

Parents:

d40b96

Message:

New function atom::CorrectFactor() and atom::EqualsFather().

• are just small functions used for molecule::ActOnAllAtoms().

Location:

molecuilder/src

Files:

• atom.cpp (modified) (1 diff)
• atom.hpp (modified) (1 diff)
• molecule.cpp (moved) (moved from molecuilder/src/molecules.cpp )
• molecule.hpp (moved) (moved from molecuilder/src/molecules.hpp )

molecuilder/src/atom.cpp

@@ -81 +81 @@
 };
 
+/** Sets father to itself or its father in case of copying a molecule.
+ */
+void atom::CorrectFather()
+{
+  if (father->father == father)   // same atom in copy's father points to itself
+    father = this;  // set father to itself (copy of a whole molecule)
+  else
+   father = father->father;  // set father to original's father
+
+};
+
+/** Check whether father is equal to given atom.
+ * \param *ptr atom to compare father to
+ * \param **res return value (only set if atom::father is equal to \a *ptr)
+ */
+void atom::EqualsFather ( atom *ptr, atom **res )
+{
+  if ( ptr == father )
+    *res = this;
+};
+
 /** Output of a single atom.
  * \param ElementNo cardinal number of the element

molecuilder/src/atom.hpp

@@ -53 +53 @@
   bool Output(int ElementNo, int AtomNo, ofstream *out, const char *comment = NULL) const;
   bool OutputXYZLine(ofstream *out) const;
+  void EqualsFather ( atom *ptr, atom **res );
+  void CorrectFather();
   atom *GetTrueFather();
   bool Compare(const atom &ptr);