Changeset 8ffe32 for molecuilder/src/atom.hpp

Timestamp:

Oct 6, 2009, 5:57:01 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

567b7f

Parents:

a4644b

Message:

More functions of molecule now use templated iterators.

• the following template functions are defined in molecule.hpp and implemented in molecule_template.hpp
  • ActOnAllVectors() - Vector of current atom is object to member function pointer
  • ActOnAllAtoms() - current atom is object to member function pointer
  • ActWithEachAtom() - current atom is parameter to molecule member function not object
  • ActOnCopyWithEachAtom() - Same as ActWithEachAtom() but object is not this but an extra pointer to a copy
  • ActOnCopyWithEachAtomIfTrue() - Same as ActWithEachAtom() but with additional condition (bool member function of atom) that has to be true
  • SetIndexedArrayForEachAtomTo() - current atom's index or its element's Z acts as index to a given array in conjunction with a setor function
• the following functions were converted in molecule: molecule::CopyMolecule(), molecule::CopyMoleculeFromSubRegion(), molecule::Output(), molecule::OutputTrajectories(), molecule::OutputXYZ()
• atom.cpp: new functions IsInParallelepiped(), overloaded Output()
• helper.cpp: new template functions Increment() and AbsolutValue acting as wrapper to operator+=() and operator=()

File:

• molecuilder/src/atom.hpp (modified) (2 diffs)

molecuilder/src/atom.hpp

@@ -52 +52 @@
 
   bool Output(int ElementNo, int AtomNo, ofstream *out, const char *comment = NULL) const;
+  bool Output(int *ElementNo, int *AtomNo, ofstream *out, const char *comment = NULL);
   bool OutputXYZLine(ofstream *out) const;
   void EqualsFather ( atom *ptr, atom **res );
@@ -57 +58 @@
   atom *GetTrueFather();
   bool Compare(const atom &ptr);
+
+  bool IsInParallelepiped(Vector offset, double *parallelepiped);
 
   ostream & operator << (ostream &ost);