#
# ChangeLog for src/config.cpp
#
# Generated by Trac 1.6
# Jun 1, 2025, 9:20:23 PM

Mon, 03 Aug 2009 14:58:43 GMT Frederik Heber <heber@…> [a80fbdf]
	* src/Makefile.am (modified)
	* src/boundary.hpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (added)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	class config definitions moved to their own header file.

	NOTE: ...


Mon, 03 Aug 2009 14:48:42 GMT Frederik Heber <heber@…> [357fba]
	* src/Makefile.am (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (added)
	* src/bond.cpp (modified)
	* src/bond.hpp (added)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/ellipsoid.hpp (modified)
	* src/linkedcell.cpp (modified)
	* src/linkedcell.hpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/tesselation.cpp (added)
	* src/tesselation.hpp (added)
	* src/tesselationhelpers.cpp (added)
	* src/tesselationhelpers.hpp (added)
	* src/vector.hpp (modified)

	Huge refactoring of Tesselation routines, but not finished yet.

	- ...


Mon, 27 Jul 2009 14:22:20 GMT Frederik Heber <heber@…> [3c4f04]
	* src/config.cpp (modified)

	BUGFIX: config::Load() added atoms in wrong order, hence resulting in ...


Fri, 24 Jul 2009 10:38:32 GMT Frederik Heber <heber@…> [36ec71]
	* src/Makefile.am (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/bond.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/defs.hpp (modified)
	* src/graph.cpp (modified)
	* src/graph.hpp (added)
	* src/joiner.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	Merge branch 'master' into ConcaveHull

	Conflicts:

	        ...


Thu, 23 Jul 2009 14:21:57 GMT Frederik Heber <heber@…> [042f82]
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/bond.cpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/defs.hpp (modified)
	* src/element.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/ellipsoid.hpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/joiner.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/linkedcell.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/stackclass.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)
	* src/verbose.cpp (modified)

	fixed indentation from tabs to two spaces.


Thu, 23 Jul 2009 13:45:24 GMT Frederik Heber <heber@…> [d067d45]
	* src/#border.cpp# (deleted)
	* src/#makefile# (deleted)
	* src/#molecules.hpp# (deleted)
	* src/Makefile.am (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/element.cpp (modified)
	* src/ellipsoid.cpp (added)
	* src/ellipsoid.hpp (added)
	* src/graph.cpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/joiner.cpp (modified)
	* src/linkedcell.cpp (added)
	* src/linkedcell.hpp (added)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)
	* src/periodentafel.hpp (modified)
	* src/stackclass.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)
	* src/verbose.cpp (modified)

	Merge branch 'MultipleMolecules'

	Conflicts:

	        ...


Thu, 23 Jul 2009 12:32:48 GMT Frederik Heber <heber@…> [ce5ac3]
	* src/atom.cpp (modified)
	* src/bond.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/helpers.cpp (modified)
	* src/molecules.cpp (modified)
	* src/parser.cpp (modified)
	* src/vector.cpp (modified)
	* src/verbose.cpp (modified)

	Fix indentation from tabs to two spaces to prepare merging with ...


Thu, 23 Jul 2009 12:14:13 GMT Frederik Heber <heber@…> [437922]
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/bond.cpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.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/parser.hpp (modified)
	* src/periodentafel.cpp (modified)

	Fix indentation from tab to two spaces.

	The trouble was caused at ...


Thu, 23 Jul 2009 11:23:59 GMT Frederik Heber <heber@…> [631dcb]
	* src/Makefile.am (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/bond.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/defs.hpp (modified)
	* src/joiner.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	Merge branch 'Thermostat'

	Conflicts:

	        .gitignore
	        ...


Fri, 10 Jul 2009 21:01:40 GMT Frederik Heber <heber@…> [d1df9b]
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	new class ConfigFileBuffer and new overloaded function ...


Thu, 09 Jul 2009 11:01:08 GMT Frederik Heber <heber@…> [989bf6]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.hpp (modified)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)

	Changed the unsatisfactory PathToDatabases construct, removing ...


Thu, 02 Apr 2009 16:12:54 GMT Frederik Heber <heber@…> [1907a7]
	* src/atom.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/helpers.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	Basic implementation of Multiple molecules.

	builder.cpp:
	 - ...


Tue, 10 Feb 2009 12:04:37 GMT Frederik Heber <heber@…> [d8b94a]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.hpp (modified)

	Gaussian basis for MPQC input files can now be specified with -B ...


Mon, 09 Feb 2009 23:17:38 GMT Frederik Heber <heber@…> [2746be]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.hpp (modified)

	Basis for MPQC can now be specified via command line switch

	 * -B ...


Mon, 09 Feb 2009 17:24:10 GMT Frederik Heber <heber@…> [6ac7ee]
	* ChangeLog (modified)
	* Makefile.am (modified)
	* configure.ac (modified)
	* doc/Doxyfile (modified)
	* doc/Makefile.am (modified)
	* m4/ac_doxygen.m4 (modified)
	* m4/acx_compilerflags.m4 (modified)
	* src/.#border.cpp (deleted)
	* src/.#molecules.hpp (deleted)
	* src/Hbondangle.db (modified)
	* src/Hbonddistance.db (modified)
	* src/Makefile.am (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/bond.cpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/defs.hpp (modified)
	* src/element.cpp (modified)
	* src/elements.db (modified)
	* src/ellipsoid.cpp (added)
	* src/ellipsoid.hpp (added)
	* src/graph.cpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/joiner.cpp (modified)
	* src/linkedcell.cpp (modified)
	* src/linkedcell.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/orbitals.db (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/stackclass.hpp (modified)
	* src/valence.db (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)
	* src/verbose.cpp (modified)
	* tests/Makefile.am (modified)
	* tests/atlocal.in (modified)
	* tests/molecuilder.in (modified)
	* tests/testsuite.at (modified)

	Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
 ...


Mon, 29 Dec 2008 21:46:58 GMT Frederik Heber <heber@…> [cc2ee5]
	* ChangeLog (modified)
	* Makefile.am (modified)
	* configure.ac (modified)
	* doc/Doxyfile (modified)
	* doc/Makefile.am (modified)
	* m4/ac_doxygen.m4 (modified)
	* m4/acx_compilerflags.m4 (modified)
	* src/.#border.cpp (deleted)
	* src/.#molecules.hpp (deleted)
	* src/Hbondangle.db (modified)
	* src/Hbonddistance.db (modified)
	* src/Makefile.am (modified)
	* src/analyzer.cpp (modified)
	* src/atom.cpp (modified)
	* src/bond.cpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/defs.hpp (modified)
	* src/element.cpp (modified)
	* src/elements.db (modified)
	* src/graph.cpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/joiner.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/orbitals.db (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/stackclass.hpp (modified)
	* src/valence.db (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)
	* src/verbose.cpp (modified)
	* tests/Makefile.am (modified)
	* tests/atlocal.in (modified)
	* tests/molecuilder.in (modified)
	* tests/testsuite.at (modified)

	Just a temporary commit


Fri, 17 Oct 2008 13:20:42 GMT Frederik Heber <heber@…> [9a5bcd]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.hpp (modified)

	config::Save() and config::SaveMPQC() now take string for filename, ...


Sun, 12 Oct 2008 15:58:48 GMT Frederik Heber <heber@…> [ec7ba8]
	* src/config.cpp (modified)

	changed basis set for mpqc from STO-3G to 3-21G (more stable with ...


Sun, 28 Sep 2008 17:55:04 GMT Frederik Heber <heber@…> [aa5702]
	* src/analyzer.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)

	corrected molecule::VerletForceIntegration() and analyzer creates ...


Thu, 25 Sep 2008 17:57:19 GMT Frederik Heber <heber@…> [62f793]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	thermostats enumerator, necessary variables included in class config, ...


Thu, 11 Sep 2008 13:28:25 GMT Frederik Heber <heber@…> [a1fe77]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	Basic implementation of Constrained MD is done, missing testing.


Thu, 11 Sep 2008 13:28:25 GMT Frederik Heber <heber@…> [6e9353]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	Constrained Molecular Dynamics: two new functions ...


Thu, 11 Sep 2008 13:25:47 GMT Frederik Heber <heber@…> [18913c]
	* src/config.cpp (modified)
	* src/molecules.hpp (modified)

	config::DoWannier implemented that is parsed from config file, ...


Sat, 06 Sep 2008 15:08:32 GMT Frederik Heber <heber@…> [a6b7fb]
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which ...


Wed, 03 Sep 2008 17:28:31 GMT Frederik Heber <heber@…> [7e27e7]
	* src/config.cpp (modified)

	BUGFIX: config::load() parses endlessly if there are no atoms in the ...


Tue, 02 Sep 2008 12:05:31 GMT Frederik Heber <heber@…> [7e07cf]
	* src/config.cpp (modified)

	fix: in config::edit() the loop asking for cell values had the wrong ...


Fri, 29 Aug 2008 10:12:00 GMT Frederik Heber <heber@…> [6b8b57]
	* src/config.cpp (modified)

	new function SaveMPQC(), bugfixes in ParseForParameter()
 ...


Mon, 18 Aug 2008 08:57:58 GMT Frederik Heber <heber@…> [362b0e]
	* src/Makefile.am (modified)
	* src/atom.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	Adaptivity fixes, MD by VerletForceIntegration introduced, MD ...


Wed, 06 Aug 2008 12:00:18 GMT Frederik Heber <heber@…> [5e0d1f]
	* src/config.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	config::Save() and config::Load() parse MD steps into and out of ...


Tue, 10 Jun 2008 11:31:03 GMT Frederik Heber <heber@…> [cdee6b]
	* src/config.cpp (modified)

	fastparse was not yet working for more than one ion type

	moved ...


Tue, 10 Jun 2008 11:13:41 GMT Frederik Heber <heber@…> [62c16c]
	* src/config.cpp (modified)

	enabled fast parsing (-n)

	config::Load(): the repetition and ...


Fri, 30 May 2008 09:03:32 GMT Frederik Heber <heber@…> [4b4d65]
	* src/config.cpp (modified)

	for bigger molecules listing of found keywords slows things done ...


Mon, 26 May 2008 13:24:33 GMT Frederik Heber <heber@…> [a2c084]
	* src/config.cpp (modified)

	BUGFIX: config files' path in the current working directory would not ...


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 ...


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 07:41:20 GMT Frederik Heber <heber@…> [04980c]
	* src/config.cpp (modified)

	bugfix: configpath and -name are not set to empty string.


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 ...


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 ...