Changeset 8ffe32 for molecuilder/src/molecule_geometry.cpp

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=()

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