#
# ChangeLog for molecuilder/src/molecule.cpp
#
# Generated by Trac 1.6
# Dec 9, 2025, 7:48:58 PM

Wed, 07 Oct 2009 14:29:57 GMT Frederik Heber <heber@…> [70b7aa]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/bond.hpp (modified)
	* molecuilder/src/molecule.cpp (modified)

	used forward declaration to untangle atom and bond declarations, ...


Wed, 07 Oct 2009 13:18:59 GMT Frederik Heber <heber@…> [972706]
	* molecuilder/src/molecule.cpp (modified)

	molecule::CountElements() changed to use ...


Wed, 07 Oct 2009 13:16:13 GMT Frederik Heber <heber@…> [0cd3b2]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/molecule.cpp (modified)

	in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new ...


Wed, 07 Oct 2009 13:11:28 GMT Frederik Heber <heber@…> [567b7f]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecule.cpp (modified)
	* molecuilder/src/molecule.hpp (modified)
	* molecuilder/src/molecule_dynamics.cpp (modified)
	* molecuilder/src/molecule_geometry.cpp (modified)

	In molecule::OutputTrajectories() ActOnAllAtoms() with new function ...


Tue, 06 Oct 2009 17:57:01 GMT Frederik Heber <heber@…> [8ffe32]
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/molecule.cpp (modified)
	* molecuilder/src/molecule.hpp (modified)
	* molecuilder/src/molecule_template.hpp (added)

	More functions of molecule now use templated iterators.

	- the ...


Mon, 05 Oct 2009 22:10:53 GMT Frederik Heber <heber@…> [f92d00]
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.hpp (modified)
	* molecuilder/src/graph.hpp (modified)
	* molecuilder/src/linkedcell.cpp (modified)
	* molecuilder/src/molecule.cpp (modified)
	* molecuilder/src/molecule.hpp (modified)
	* molecuilder/src/molecule_dynamics.cpp (added)
	* molecuilder/src/molecule_fragmentation.cpp (added)
	* molecuilder/src/molecule_geometry.cpp (added)
	* molecuilder/src/molecule_graph.cpp (added)
	* molecuilder/src/molecule_pointcloud.cpp (added)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/verbose.cpp (modified)

	class molecule implementation split up into six separate parts.

	- ...


Mon, 05 Oct 2009 22:08:57 GMT Frederik Heber <heber@…> [dcbdf2]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/molecule.cpp (moved)
	* molecuilder/src/molecule.hpp (moved)

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

	- are ...