#
# ChangeLog for src/builder.cpp
#
# Generated by Trac 1.6
# May 23, 2025, 4:15:48 PM

Mon, 26 May 2008 10:52:00 GMT Frederik Heber <heber@…> [a251a3]
	* src/builder.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	molecule::CreateAdjacencyList() now needs IsAngstroem as parameter
 ...


Fri, 23 May 2008 09:17:19 GMT Frederik Heber <heber@…> [7f3b9d]
	* src/analyzer.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/parser.cpp (modified)
	* src/stackclass.hpp (modified)
	* src/vector.cpp (modified)
	* src/verbose.cpp (modified)

	Lots of for loops now count in reverse order where it does not ...


Wed, 21 May 2008 11:15:32 GMT Frederik Heber <heber@…> [ca2b83]
	* src/builder.cpp (modified)

	command line parsing outsourced to ParseCommandLineOptions(), cases ...


Fri, 16 May 2008 13:35:43 GMT Frederik Heber <heber@…> [98b1d2]
	* src/builder.cpp (modified)

	main(): typo in Usage message, BUGFIX - command line arguments did ...


Fri, 09 May 2008 14:20:08 GMT Frederik Heber <heber@…> [fc850d]
	* src/builder.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	MinimumRingSize is now an array over all atoms

	Each entry in ...


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 12:31:38 GMT Frederik Heber <heber@…> [260934]
	* src/builder.cpp (modified)

	Velocities were not correctly handled, also not in fragments

	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 07:45:23 GMT Frederik Heber <heber@…> [4885953]
	* src/builder.cpp (modified)
	* src/defs.hpp (modified)

	changed config file to first argument again and standard config name ...


Tue, 29 Apr 2008 07:16:32 GMT Frederik Heber <heber@…> [6590bee]
	* src/builder.cpp (modified)

	bugfix in main: without arguments, code would crash due to access of ...


Tue, 29 Apr 2008 06:57:59 GMT Frederik Heber <heber@…> [2910e0]
	* src/builder.cpp (modified)

	Comply with test again: help and version command options exit at once ...


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 ...


Sun, 27 Apr 2008 12:59:18 GMT Frederik Heber <heber@…> [73f80e]
	* src/builder.cpp (modified)

	new elementsdb-switch and command line options parsing parts moved ...


Fri, 25 Apr 2008 13:54:51 GMT Frederik Heber <heber@…> [dbe929]
	* src/builder.cpp (modified)

	Huge rewrite of initial command line parsing

	config file argument ...


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 ...