#
# ChangeLog for src/molecules.cpp
#
# Generated by Trac 1.4.4
# Jan 16, 2025, 11:58:55 AM

Tue, 29 Apr 2008 07:04:59 GMT Frederik Heber <heber@…> [b5ecd9]
	* src/config.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	configname is also stored in config structure, GetDefaultPath by ...


Mon, 28 Apr 2008 13:53:54 GMT Frederik Heber <heber@…> [555063]
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	Atoms in the fragments in the configs are again ordered as first ...


Mon, 28 Apr 2008 13:46:05 GMT Frederik Heber <heber@…> [c67e16]
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)

	removed some output lines (commented-out) mostly in ...


Mon, 28 Apr 2008 11:39:07 GMT Frederik Heber <heber@…> [140e34]
	* src/molecules.cpp (modified)

	FragmentMolecule(): status variable used when checking adjacency file ...


Mon, 28 Apr 2008 11:36:11 GMT Frederik Heber <heber@…> [10f641]
	* src/defs.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)
	* src/periodentafel.cpp (modified)

	All filenames (const char *) have been transferred to defs.hpp
 ...


Mon, 28 Apr 2008 10:41:40 GMT Frederik Heber <heber@…> [b0a0c3]
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	storing and comparing Adjacency outsourced into two new functions.
 ...


Mon, 28 Apr 2008 09:22:38 GMT Frederik Heber <heber@…> [183f35]
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	FragmentMolecule(): Adjacency store/check and parsing of KeySetFile ...


Sun, 27 Apr 2008 13:01:06 GMT Frederik Heber <heber@…> [96838d]
	* src/molecules.cpp (modified)

	AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements ...


Thu, 24 Apr 2008 17:01:39 GMT Frederik Heber <heber@…> [a16756]
	* src/molecules.cpp (modified)

	FragmentMolecule(): debug messages removed for ADDHYDROGEN


Thu, 24 Apr 2008 13:52:02 GMT Frederik Heber <heber@…> [d3a46d]
	* configure.ac (modified)
	* src/Makefile.am (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/molecules.cpp (modified)

	added --enable-optimization, thrown -g -O specifics out of ...


Wed, 23 Apr 2008 17:33:51 GMT Frederik Heber <heber@…> [943d02]
	* src/atom.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	molecuilder reads and stored ion velocities

	Class atom has new ...


Fri, 18 Apr 2008 11:26:42 GMT Frederik Heber <heber@…> [14de469]
	* AUTHORS (added)
	* ChangeLog (added)
	* Makefile.am (added)
	* NEWS (added)
	* README (added)
	* autogen.sh (added)
	* configure.ac (added)
	* doc/Doxyfile (added)
	* doc/Makefile.am (added)
	* m4/ac_doxygen.m4 (added)
	* src/Hbondangle.db (added)
	* src/Hbonddistance.db (added)
	* src/Makefile.am (added)
	* src/analyzer.cpp (added)
	* src/atom.cpp (added)
	* src/bond.cpp (added)
	* src/builder.cpp (added)
	* src/config.cpp (added)
	* src/datacreator.cpp (added)
	* src/datacreator.hpp (added)
	* src/defs.hpp (added)
	* src/element.cpp (added)
	* src/elements.db (added)
	* src/graph.cpp (added)
	* src/helpers.cpp (added)
	* src/helpers.hpp (added)
	* src/joiner.cpp (added)
	* src/moleculelist.cpp (added)
	* src/molecules.cpp (added)
	* src/molecules.hpp (added)
	* src/orbitals.db (added)
	* src/parser.cpp (added)
	* src/parser.hpp (added)
	* src/periodentafel.cpp (added)
	* src/valence.db (added)
	* src/vector.cpp (added)
	* src/verbose.cpp (added)

	-initial commit
	-Minimum set of files needed from ESPACK SVN ...