#
# ChangeLog for src/molecules.hpp
#
# Generated by Trac 1.4.4
# Dec 27, 2024, 6:45:49 PM

Thu, 08 May 2008 12:45:25 GMT Frederik Heber <heber@…> [4a54f3]
	* src/molecules.hpp (modified)

	new functions MoleculeLeafClass::Count() and ...


Thu, 08 May 2008 12:04:42 GMT Frederik Heber <heber@…> [9fcf47]
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	new function molecule::CheckOrderAtSite and ...


Wed, 07 May 2008 14:46:33 GMT Frederik Heber <heber@…> [8d9c38]
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	rewritten CyclicStructureAnalysis(): uses DFS spanning tree and ...


Wed, 07 May 2008 13:38:13 GMT Frederik Heber <heber@…> [6d35e4]
	* src/Makefile.am (modified)
	* src/atom.cpp (modified)
	* src/helpers.hpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/stackclass.hpp (added)

	AtomStackClass -> template <typename T> StackClass<T> change in new ...


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 07:55:34 GMT Frederik Heber <heber@…> [451148]
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	Store/CheckAdj...() now also incorporate bond order to check against.


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 ...


Tue, 29 Apr 2008 06:30:38 GMT Frederik Heber <heber@…> [5b15ab]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.hpp (modified)

	config::Load..() now get filename instead of pointer to file, bugfix ...


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 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 12:59:40 GMT Frederik Heber <heber@…> [206887]
	* src/molecules.hpp (modified)

	Load/StorePeriodentafel(): filename as parameter, if NULL default ...


Thu, 24 Apr 2008 17:03:14 GMT Frederik Heber <heber@…> [6dea43]
	* src/helpers.hpp (modified)
	* src/molecules.hpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included
 ...


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 ...