#
# ChangeLog for /
#
# Generated by Trac 1.6
# May 23, 2025, 4:06:09 PM

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 14:04:47 GMT Frederik Heber <heber@…> [51c910]
	* src/builder.cpp (modified)
	* src/molecules.cpp (modified)

	Merge branch 'AtomRemoval'

	Conflicts:

	        ...


Thu, 23 Jul 2009 13:53:01 GMT Frederik Heber <heber@…> [375b458]
	* src/builder.cpp (modified)
	* src/molecules.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 11:46:57 GMT Frederik Heber <heber@…> [986c80]
	* src/molecules.cpp (modified)

	Merge branch 'ConstrainedMolecularDynamics'

	Conflicts:

	        ...


Thu, 23 Jul 2009 11:31:00 GMT Frederik Heber <heber@…> [71e7c7]
	* src/analyzer.cpp (modified)
	* src/joiner.cpp (modified)

	Merge branch 'test'

	Conflicts:

	        ...


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
	        ...


Thu, 23 Jul 2009 09:14:18 GMT Frederik Heber <heber@…> [b38b64]
	* src/analyzer.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/joiner.cpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	Merge branch 'HessianMatrix'


Thu, 23 Jul 2009 09:11:01 GMT Frederik Heber <heber@…> [b77416]
	* src/graph.cpp (modified)
	* src/graph.hpp (added)

	Merge branch 'GraphRefactoring'


Fri, 10 Jul 2009 21:19:23 GMT Frederik Heber <heber@…> [205ccd]
	* src/molecules.cpp (modified)

	BUGFIX: Due to stupid mistake, first atom was overlooked in periodic ...


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 ...


Fri, 10 Jul 2009 20:20:09 GMT Frederik Heber <heber@…> [6cb412]
	* src/molecules.cpp (modified)

	BUGFIX: molecule::Output...() routines wrote elements beginning with ...


Fri, 10 Jul 2009 14:29:56 GMT Frederik Heber <heber@…> [5466f3]
	* src/molecules.cpp (modified)

	XYZ and config files now store the atoms in the same order as they ...


Fri, 10 Jul 2009 12:48:05 GMT Frederik Heber <heber@…> [21c017]
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)

	molecule::CenterInBox puts atoms now periodically into the given box, ...


Thu, 09 Jul 2009 13:33:39 GMT Frederik Heber <heber@…> [a37350]
	* src/boundary.cpp (modified)

	FIX: Now tries each of the axis direction to find a starting triangle ...


Thu, 09 Jul 2009 12:02:46 GMT Frederik Heber <heber@…> [8cede7]
	* src/boundary.cpp (modified)
	* src/linkedcell.cpp (modified)

	Lots of changes to the number of output messages.

	As the finding of ...


Thu, 09 Jul 2009 11:40:14 GMT Frederik Heber <heber@…> [b65901]
	* src/boundary.cpp (modified)

	Fixed all of the remaining memory leaks due to ...


Thu, 09 Jul 2009 11:38:33 GMT Frederik Heber <heber@…> [e72001]
	* src/builder.cpp (modified)

	Memory leak fix: ParseCommandLineOptions() and main() free'd mol ...


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, 09 Jul 2009 10:38:53 GMT Frederik Heber <heber@…> [1c6081]
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	fixed compiler warning: deprecated conversion from string const to ...


Thu, 09 Jul 2009 10:38:34 GMT Frederik Heber <heber@…> [70c333f]
	* src/boundary.cpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/ellipsoid.hpp (modified)

	fixed compiler warning by changing int to size_t because C++ STL ...


Thu, 09 Jul 2009 10:31:05 GMT Frederik Heber <heber@…> [4777e9]
	* src/analyzer.cpp (modified)
	* src/builder.cpp (modified)
	* src/moleculelist.cpp (modified)

	Removed unneeded variables


Thu, 09 Jul 2009 10:22:05 GMT Frederik Heber <heber@…> [542ab3]
	* src/boundary.cpp (modified)

	Removed unnecessary code

	- Choose_preferable_third_point()
	- ...


Thu, 09 Jul 2009 09:45:00 GMT Frederik Heber <heber@…> [86234b]
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)

	BUGFIX: Memory leak due to special triangles and similar lines in ...


Tue, 07 Jul 2009 14:48:21 GMT Frederik Heber <heber@…> [018741]
	* src/boundary.cpp (modified)

	FIX: CheckLineCriteriaforDegeneratedTriangle contains criteria when ...


Tue, 07 Jul 2009 09:12:54 GMT Frederik Heber <heber@…> [f0ebac]
	* src/boundary.cpp (modified)

	BUGFIX: Initial edge for starting triangle may be up to TWICE the ...


Tue, 07 Jul 2009 08:17:53 GMT Frederik Heber <heber@…> [ce4d22]
	* src/builder.cpp (modified)

	BUGFIX: LinkedCell list had to created with 2.*RADIUS of sphere
 ...


Tue, 07 Jul 2009 08:12:28 GMT Frederik Heber <heber@…> [02da9e]
	* src/vector.cpp (modified)

	BUGFIX: Numerical imprecision forced check of bounds for acos()
 ...


Tue, 07 Jul 2009 08:11:47 GMT Frederik Heber <heber@…> [260b2f]
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)

	Cosmetical changes in Find_third_point_for_tesselation() and ...


Tue, 07 Jul 2009 06:49:32 GMT Frederik Heber <heber@…> [3d919e]
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/molecules.hpp (modified)

	All of Saskia Metzler's changes so far to remove bugs from ...


Fri, 03 Jul 2009 14:25:17 GMT Frederik Heber <heber@…> [a5b2c3a]
	* src/builder.cpp (modified)

	Removing of atoms via command line possible

	-R switchs allows for ...


Wed, 03 Jun 2009 16:16:37 GMT Frederik Heber <heber@…> [c54da3]
	* src/builder.cpp (modified)
	* src/molecules.cpp (modified)

	BUGFIX: RemoveAtom() would remove the iterator, ...


Fri, 10 Apr 2009 23:28:39 GMT Frederik Heber <heber@…> [178f92]
	* src/moleculelist.cpp (modified)
	* src/molecules.hpp (modified)

	return type of MoleculeListClass::insert is now void instead of bool ...


Fri, 10 Apr 2009 23:28:02 GMT Frederik Heber <heber@…> [09af1b]
	* src/analyzer.cpp (modified)
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/ellipsoid.cpp (modified)

	removed lots of warnings due to unused variables

	This arose due to ...


Wed, 08 Apr 2009 11:35:42 GMT Frederik Heber <heber@…> [63f06e]
	* src/builder.cpp (modified)

	fixes due to changes in molecule structure (Center...()) and merge ...


Wed, 08 Apr 2009 11:27:50 GMT Frederik Heber <heber@…> [d67150]
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)

	Lots of bugfixes, some name changes and new functions

	BUGFIX:
	- ...


Wed, 08 Apr 2009 11:25:03 GMT Frederik Heber <heber@…> [3af1f0]
	* src/moleculelist.cpp (modified)

	MoleculeListClass::Enumerate() lists center and size of molecule, fix ...


Thu, 02 Apr 2009 16:42:53 GMT Frederik Heber <heber@…> [ca2587]
	* src/boundary.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/molecules.hpp (modified)

	Framework for embedding one molecule into another, now the embedding ...


Thu, 02 Apr 2009 16:42:36 GMT Frederik Heber <heber@…> [ca3ccc]
	* src/builder.cpp (modified)

	simple switched order for edit molecule to be in alphabetical
	ordering


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 23:17:28 GMT Frederik Heber <heber@…> [5bc4d0]
	* src/analyzer.cpp (modified)
	* src/joiner.cpp (modified)

	Chi integration had some copy&paste error


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, 09 Feb 2009 14:18:13 GMT Frederik Heber <heber@…> [a98603]
	* 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# (added)
	* src/#makefile# (added)
	* src/#molecules.hpp# (added)
	* src/Hbondangle.db (modified)
	* src/Hbonddistance.db (modified)
	* src/Makefile.am (modified)
	* src/ReMapDBondFileFromXYZ.py (added)
	* src/TAGS (added)
	* 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)

	Merge ../espack3


Fri, 06 Feb 2009 09:48:09 GMT Frederik Heber <heber@…> [124df1]
	* src/boundary.cpp (modified)

	Find_non_convex_border(): calls CreateAdjacencyList() to fill bond
	list


Fri, 06 Feb 2009 09:44:15 GMT Frederik Heber <heber@…> [e1bc68]
	* src/linkedcell.cpp (added)
	* src/linkedcell.hpp (added)

	New file and class LinkedCell that contains the linked cell ...


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


Mon, 29 Dec 2008 12:29:21 GMT Frederik Heber <heber@…> [6d4a76]
	* src/boundary.cpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)

	Merge branch 'ConcaveHull' of ...


Mon, 29 Dec 2008 12:25:04 GMT Frederik Heber <heber@…> [12298c]
	* src/#border.cpp# (deleted)
	* src/#makefile# (deleted)
	* src/#molecules.hpp# (deleted)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)

	Now we also produce Raster3D output files additionally to TecPlot ...


Tue, 23 Dec 2008 13:28:05 GMT Christian Neuen <neuen@…> [23e09b]
	* src/boundary.cpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)

	fancy commit


Tue, 23 Dec 2008 13:06:36 GMT Frederik Heber <heber@…> [02bfde]
	* src/boundary.cpp (modified)

	Merge branch 'ConcaveHull' of ...


Tue, 23 Dec 2008 11:22:57 GMT Frederik Heber <heber@…> [44fd95]
	* src/boundary.cpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)

	Cleaned up all debugging output


Tue, 23 Dec 2008 11:21:29 GMT Christian Neuen <neuen@…> [196a5a]
	* src/boundary.cpp (modified)

	BallAngel enhanced, added new alternative direction for issues with ...


Fri, 19 Dec 2008 16:21:11 GMT Christian Neuen <neuen@…> [7c6712]
	* src/boundary.cpp (modified)

	Switched choice process to Ball angle completely.
	Problem remains. ...


Thu, 18 Dec 2008 17:21:34 GMT Christian Neuen <neuen@…> [e9fa06f]
	* src/boundary.cpp (modified)

	First change to Ball angle as criteria, however, change sucks.


Wed, 17 Dec 2008 15:56:07 GMT Christian Neuen <neuen@…> [10af0d]
	* src/boundary.cpp (modified)

	Solved possible problem with Second quadrant overhaul


Tue, 16 Dec 2008 18:39:28 GMT Christian Neuen <neuen@…> [e4ea46]
	* configure.ac (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)

	Tesselation starts to look good, minor discrepancies are still there ...


Thu, 11 Dec 2008 15:23:01 GMT Christian Neuen <neuen@…> [caf5d6]
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/molecules.cpp (modified)

	Atom indices are now correctly processed.


Mon, 08 Dec 2008 14:16:34 GMT Christian Neuen <neuen@…> [f714979]
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/molecules.cpp (modified)

	Another update w.r.t. the Tesselation.
	Some signs switched, but atom ...


Thu, 04 Dec 2008 15:15:00 GMT Christian Neuen <neuen@…> [a8bcea6]
	* src/border.cpp (deleted)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)

	several changes, now output is created, quality unknown


Wed, 03 Dec 2008 14:18:10 GMT Christian Neuen <neuen@…> [f683fe]
	* src/ReMapDBondFileFromXYZ.py (added)

	Parses a pdb and xyz file and decideds which atoms are in both and ...


Wed, 03 Dec 2008 14:12:05 GMT Christian Neuen <neuen@…> [69eb71]
	* src/#border.cpp# (added)
	* src/#makefile# (added)
	* src/#molecules.hpp# (added)
	* src/.#border.cpp (added)
	* src/.#molecules.hpp (added)
	* src/TAGS (added)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/molecules.cpp (modified)
	* src/molecules.hpp (modified)
	* src/vector.cpp (modified)

	Multiple changes to boundary, currently not fully operational. ...


Thu, 27 Nov 2008 09:59:27 GMT Christian Neuen <neuen@…> [1ffa21]
	* src/border.cpp (modified)

	The border.cpp contains the same functions as the changes in ...


Thu, 27 Nov 2008 09:55:08 GMT Christian Neuen <neuen@…> [03648b]
	* src/border.cpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/vector.cpp (modified)
	* src/vector.hpp (modified)

	In vector a function for calculation of the vector-(cross-)product ...


Tue, 25 Nov 2008 15:05:07 GMT Christian Neuen <neuen@…> [51695c]
	* src/border.cpp (added)

	Construction of border triangles of non convex point set


Thu, 30 Oct 2008 16:17:23 GMT Frederik Heber <heber@…> [72744a]
	* src/analyzer.cpp (modified)

	Analyzer now produces data file with Frobenius norm of hessian
	matrix.


Thu, 30 Oct 2008 16:17:23 GMT Frederik Heber <heber@…> [376f97]
	* src/parser.cpp (modified)

	Added some commentary to HessianMatrix::SumSubHessians to ease
	debugging


Thu, 30 Oct 2008 16:17:23 GMT Frederik Heber <heber@…> [05d2b2]
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)

	Implemented Frobenius norm calculation for class HessianMatrix
 ...


Thu, 30 Oct 2008 16:17:23 GMT Frederik Heber <heber@…> [b12a35]
	* src/analyzer.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/joiner.cpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	HessianMatrix implemented fully, but not yet working, probably due to ...


Thu, 30 Oct 2008 16:13:32 GMT Frederik Heber <heber@…> [674220]
	* src/analyzer.cpp (modified)
	* src/joiner.cpp (modified)
	* src/parser.hpp (modified)

	Implemented analysis of magnetic susceptibilites.

	This is very ...


Thu, 30 Oct 2008 16:12:57 GMT Frederik Heber <heber@…> [5621c3]
	* src/graph.cpp (modified)
	* src/graph.hpp (added)

	Begin of implementing classes Graph, SubGraph, Node and Edge.

	So ...


Thu, 30 Oct 2008 01:01:04 GMT Frederik Heber <heber@…> [cc36a5]
	* src/analyzer.cpp (modified)

	Analyzer now produces data file with Frobenius norm of hessian
	matrix.


Thu, 30 Oct 2008 00:59:40 GMT Frederik Heber <heber@…> [2e6e7a]
	* src/graph.cpp (modified)
	* src/graph.hpp (added)

	Begin of implementing classes Graph, SubGraph, Node and Edge.

	So ...


Thu, 30 Oct 2008 00:56:02 GMT Frederik Heber <heber@…> [a8f53c4]
	* src/parser.cpp (modified)

	Added some commentary to HessianMatrix::SumSubHessians to ease
	debugging


Thu, 30 Oct 2008 00:55:19 GMT Frederik Heber <heber@…> [234af2]
	* src/analyzer.cpp (modified)
	* src/joiner.cpp (modified)
	* src/parser.hpp (modified)

	Implemented analysis of magnetic susceptibilites.

	This is very ...


Wed, 29 Oct 2008 14:54:54 GMT Frederik Heber <heber@…> [84fc91]
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)

	Implemented Frobenius norm calculation for class HessianMatrix
 ...


Sun, 19 Oct 2008 13:57:23 GMT Frederik Heber <heber@…> [eeec8f]
	* src/analyzer.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/joiner.cpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	HessianMatrix implemented fully, but not yet working, probably due to ...


Sat, 18 Oct 2008 15:05:54 GMT Frederik Heber <heber@…> [f731ae]
	* src/analyzer.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/joiner.cpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	ColumnCounter -> *ColumnCounter

	columns of the MatrixContainer ...


Sat, 18 Oct 2008 14:06:51 GMT Frederik Heber <heber@…> [85d278]
	* src/joiner.cpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)

	Introduced new class HessianMatrix derived from MatrixContainer, ...


Sat, 18 Oct 2008 14:03:57 GMT Frederik Heber <heber@…> [450d63]
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)

	VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and ...


Fri, 17 Oct 2008 13:24:10 GMT Frederik Heber <heber@…> [65de9b]
	* src/molecules.cpp (modified)

	molecule::PickLocalBackEdges(): BUGFIX: if Walker as not in subgraph, ...


Fri, 17 Oct 2008 13:22:38 GMT Frederik Heber <heber@…> [4ee3df]
	* src/analyzer.cpp (modified)
	* src/datacreator.cpp (modified)

	Analyzer now writes usable plot and data files for shielding ...


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, ...


Thu, 16 Oct 2008 09:27:59 GMT Frederik Heber <heber@…> [f00693]
	* tests/testsuite.at (modified)

	New tests that check that if subsequent arguments to certain cmd ...


Thu, 16 Oct 2008 09:27:17 GMT Frederik Heber <heber@…> [a8b9d61]
	* src/builder.cpp (modified)

	ParseCommandLineOptions(): All cases now make thorough checks ...


Thu, 16 Oct 2008 09:26:48 GMT Frederik Heber <heber@…> [52f5d5]
	* src/periodentafel.cpp (modified)

	periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a ...


Thu, 16 Oct 2008 09:25:56 GMT Frederik Heber <heber@…> [e198c7]
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)

	New function IsValidNumber(): checks whether a command line argument ...


Wed, 15 Oct 2008 18:20:51 GMT Frederik Heber <heber@…> [95634f]
	* src/analyzer.cpp (modified)

	Analyzer now prints usable ShieldingsPAS data and plot files (so that ...


Wed, 15 Oct 2008 18:20:40 GMT Frederik Heber <heber@…> [19f3d6]
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)

	new function AppendOutputFile() for appending to output files whereas ...


Wed, 15 Oct 2008 17:16:43 GMT Frederik Heber <heber@…> [57d8b0]
	* src/molecules.cpp (modified)

	molecule::VerletForceIntegration() different code, same algorithm ...


Tue, 14 Oct 2008 19:14:10 GMT Frederik Heber <heber@…> [2b4a40]
	* src/boundary.cpp (modified)

	new version of Tesselation::GuessStartingTriangle() seems to fix ...


Tue, 14 Oct 2008 13:26:02 GMT Frederik Heber <heber@…> [ca8073]
	* src/boundary.cpp (modified)

	BUGFIX: Tesselation::AddPoint() always increased ...


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 ...


Sat, 11 Oct 2008 16:07:45 GMT Frederik Heber <heber@…> [9fc556]
	* src/Hbondangle.db (modified)
	* src/Hbonddistance.db (modified)
	* src/orbitals.db (modified)
	* src/valence.db (modified)

	corrected number of valence orbitals for Calcium (2 -> 4) and ...


Sat, 11 Oct 2008 16:07:28 GMT Frederik Heber <heber@…> [74a65e]
	* src/molecules.cpp (modified)

	molecule::AddHydrogenReplacementAtom() returns false on missing ...


Fri, 10 Oct 2008 13:39:58 GMT Frederik Heber <heber@…> [edcda5]
	* src/moleculelist.cpp (modified)

	BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong ...