#
# ChangeLog for src/moleculelist.cpp
#
# Generated by Trac 1.4.4
# Dec 28, 2024, 12:16:03 AM

Thu, 08 May 2008 15:22:41 GMT Frederik Heber <heber@…> [d2a294]
	* src/moleculelist.cpp (modified)

	new function FillListOfLocalAtoms() checks whether List needs filling ...


Thu, 08 May 2008 12:41:47 GMT Frederik Heber <heber@…> [386aa2]
	* src/moleculelist.cpp (modified)

	FillBondStructureFromReference: previous == NULL was bad idea, new ...


Thu, 08 May 2008 12:02:43 GMT Frederik Heber <heber@…> [c82f3d]
	* src/moleculelist.cpp (modified)

	new function MoleculeLeafClass::FillBondStructureFromReference that ...


Mon, 05 May 2008 16:19:05 GMT Frederik Heber <heber@…> [2459b1]
	* src/analyzer.cpp (modified)
	* src/defs.hpp (modified)
	* src/joiner.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/parser.cpp (modified)

	ForcesFile and TEFactors are _needed_, reincorporated. ...


Fri, 02 May 2008 13:25:48 GMT Frederik Heber <heber@…> [db942e]
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/builder.cpp (modified)
	* src/defs.hpp (modified)
	* src/joiner.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/parser.cpp (modified)
	* src/vector.cpp (modified)

	HUGE REWRITE to allow for adaptive increase of the bond order, first ...


Tue, 29 Apr 2008 12:19:51 GMT Frederik Heber <heber@…> [c750cc]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/defs.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/periodentafel.cpp (modified)

	char lengths of 255 and MAXDUMMYSTRING replaced with define ...


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 13:46:05 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 11:36:11 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 07:16:42 GMT Frederik Heber <heber@…> [a8aac8d]
	* src/moleculelist.cpp (modified)

	OutputConfigForListOfFragments(): various ofstream gathered into a ...


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 ...