#
# ChangeLog for molecuilder/src/config.cpp
#
# Generated by Trac 1.6
# Sep 21, 2025, 2:11:17 PM

Tue, 27 Oct 2009 08:54:44 GMT Frederik Heber <heber@…> [94d0ad]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/atom_bondedparticle.cpp (modified)
	* molecuilder/src/atom_bondedparticle.hpp (modified)
	* molecuilder/src/atom_particleinfo.cpp (modified)
	* molecuilder/src/atom_particleinfo.hpp (modified)
	* molecuilder/src/atom_trajectoryparticle.cpp (modified)
	* molecuilder/src/atom_trajectoryparticle.hpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecule.cpp (modified)
	* molecuilder/src/molecule.hpp (modified)
	* molecuilder/src/molecule_template.hpp (modified)
	* molecuilder/src/vector.cpp (modified)
	* molecuilder/src/vector.hpp (modified)

	Begun with ticket #38 (make const what is const).

	- basically all ...


Mon, 19 Oct 2009 13:09:29 GMT Frederik Heber <heber@…> [6b937bd]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/bond.hpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecule.cpp (modified)
	* molecuilder/src/molecule.hpp (modified)
	* molecuilder/src/molecule_template.hpp (modified)
	* molecuilder/src/tesselation.cpp (modified)
	* molecuilder/src/tesselation.hpp (modified)

	Huge Refactoring: class atom split up into several inherited classes. ...


Sat, 17 Oct 2009 16:47:06 GMT Frederik Heber <heber@…> [25e34b]
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/config.hpp (modified)

	LoadMolecule externalized from Load()

	- new function ...


Fri, 09 Oct 2009 10:54:52 GMT Frederik Heber <heber@…> [17b3a5c]
	* molecuilder/src/ActOnAllUnitTest.cpp (modified)
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/bond.hpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/config.hpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/datacreator.hpp (modified)
	* molecuilder/src/element.hpp (modified)
	* molecuilder/src/ellipsoid.cpp (modified)
	* molecuilder/src/ellipsoid.hpp (modified)
	* molecuilder/src/graph.cpp (modified)
	* molecuilder/src/graph.hpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/leastsquaremin.cpp (modified)
	* molecuilder/src/leastsquaremin.hpp (modified)
	* molecuilder/src/linkedcell.cpp (modified)
	* molecuilder/src/linkedcell.hpp (modified)
	* molecuilder/src/lists.hpp (added)
	* molecuilder/src/memoryallocator.hpp (modified)
	* molecuilder/src/memoryusageobserver.hpp (modified)
	* molecuilder/src/molecule.cpp (modified)
	* molecuilder/src/molecule.hpp (modified)
	* molecuilder/src/molecule_dynamics.cpp (modified)
	* molecuilder/src/molecule_fragmentation.cpp (modified)
	* molecuilder/src/molecule_geometry.cpp (modified)
	* molecuilder/src/molecule_graph.cpp (modified)
	* molecuilder/src/molecule_pointcloud.cpp (modified)
	* molecuilder/src/molecule_template.hpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)
	* molecuilder/src/periodentafel.cpp (modified)
	* molecuilder/src/periodentafel.hpp (modified)
	* molecuilder/src/stackclass.hpp (modified)
	* molecuilder/src/tesselation.cpp (modified)
	* molecuilder/src/tesselation.hpp (modified)
	* molecuilder/src/tesselationhelpers.cpp (modified)
	* molecuilder/src/tesselationhelpers.hpp (modified)
	* molecuilder/src/tesselationunittest.hpp (modified)
	* molecuilder/src/vector.hpp (modified)
	* molecuilder/src/verbose.cpp (modified)
	* molecuilder/src/verbose.hpp (modified)

	forward declarations used to untangle interdependet classes.

	- ...


Wed, 07 Oct 2009 13:11:28 GMT Frederik Heber <heber@…> [567b7f]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecule.cpp (modified)
	* molecuilder/src/molecule.hpp (modified)
	* molecuilder/src/molecule_dynamics.cpp (modified)
	* molecuilder/src/molecule_geometry.cpp (modified)

	In molecule::OutputTrajectories() ActOnAllAtoms() with new function ...


Mon, 05 Oct 2009 16:05:53 GMT Frederik Heber <heber@…> [8afe31]
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/memoryallocator.hpp (added)
	* molecuilder/src/memoryallocatorunittest.cpp (added)
	* molecuilder/src/memoryallocatorunittest.hpp (added)
	* molecuilder/src/memoryusageobserver.cpp (added)
	* molecuilder/src/memoryusageobserver.hpp (added)
	* molecuilder/src/memoryusageobserverunittest.cpp (added)
	* molecuilder/src/memoryusageobserverunittest.hpp (added)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/stackclass.hpp (modified)
	* molecuilder/src/tesselation.cpp (modified)
	* molecuilder/src/vector.cpp (modified)
	* molecuilder/src/vector.hpp (modified)
	* molecuilder/src/vectorunittest.cpp (modified)
	* molecuilder/src/vectorunittest.hpp (modified)

	Merge branch 'ConcaveHull' into ConvexHull

	Conflicts:

	        ...


Mon, 28 Sep 2009 18:43:02 GMT Frederik Heber <heber@…> [01e6c5]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/vectorunittest.cpp (modified)

	Small fixes.

	- FIX: atom::~atom(): Name is free'd
	- ...


Mon, 21 Sep 2009 11:48:42 GMT Saskia Metzler <metzler@…> [390a2b]
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/memoryallocator.hpp (added)
	* molecuilder/src/memoryallocatorunittest.cpp (added)
	* molecuilder/src/memoryallocatorunittest.hpp (added)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/stackclass.hpp (modified)
	* molecuilder/src/tesselation.cpp (modified)
	* molecuilder/src/vector.cpp (modified)

	Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free ...


Mon, 03 Aug 2009 14:58:43 GMT Frederik Heber <heber@…> [e78824]
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/config.hpp (added)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/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@…> [834ff3]
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/atom.hpp (added)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/bond.hpp (added)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/ellipsoid.cpp (modified)
	* molecuilder/src/ellipsoid.hpp (modified)
	* molecuilder/src/linkedcell.cpp (modified)
	* molecuilder/src/linkedcell.hpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/tesselation.cpp (added)
	* molecuilder/src/tesselation.hpp (added)
	* molecuilder/src/tesselationhelpers.cpp (added)
	* molecuilder/src/tesselationhelpers.hpp (added)
	* molecuilder/src/vector.hpp (modified)

	Huge refactoring of Tesselation routines, but not finished yet.

	- ...


Mon, 27 Jul 2009 14:22:20 GMT Frederik Heber <heber@…> [63443f]
	* molecuilder/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@…> [c3a303]
	* .gitignore (modified)
	* Makefile.am (modified)
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/datacreator.hpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/graph.cpp (modified)
	* molecuilder/src/graph.hpp (added)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)
	* pcp/Makefile.am (modified)
	* util/src/CalculateDensity.sh.in (modified)
	* util/src/CalculateMass.sh.in (modified)
	* util/src/average.cpp (modified)
	* util/src/dynamicANOVA.sh.in (modified)

	Merge branch 'master' into ConcaveHull

	Conflicts:

	        ...


Thu, 23 Jul 2009 14:21:57 GMT Frederik Heber <heber@…> [a048fa]
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/element.cpp (modified)
	* molecuilder/src/ellipsoid.cpp (modified)
	* molecuilder/src/ellipsoid.hpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/linkedcell.cpp (modified)
	* molecuilder/src/linkedcell.hpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)
	* molecuilder/src/periodentafel.cpp (modified)
	* molecuilder/src/periodentafel.hpp (modified)
	* molecuilder/src/stackclass.hpp (modified)
	* molecuilder/src/vector.cpp (modified)
	* molecuilder/src/vector.hpp (modified)
	* molecuilder/src/verbose.cpp (modified)

	fixed indentation from tabs to two spaces.


Thu, 23 Jul 2009 13:45:24 GMT Frederik Heber <heber@…> [f39735]
	* .gitignore (modified)
	* molecuilder/src/#border.cpp# (deleted)
	* molecuilder/src/#makefile# (deleted)
	* molecuilder/src/#molecules.hpp# (deleted)
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/datacreator.hpp (modified)
	* molecuilder/src/element.cpp (modified)
	* molecuilder/src/ellipsoid.cpp (added)
	* molecuilder/src/ellipsoid.hpp (added)
	* molecuilder/src/graph.cpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/linkedcell.cpp (added)
	* molecuilder/src/linkedcell.hpp (added)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)
	* molecuilder/src/periodentafel.hpp (modified)
	* molecuilder/src/stackclass.hpp (modified)
	* molecuilder/src/vector.cpp (modified)
	* molecuilder/src/vector.hpp (modified)
	* molecuilder/src/verbose.cpp (modified)
	* util/src/NanoCreator.c (modified)
	* util/src/NanoCreator.h (modified)

	Merge branch 'MultipleMolecules'

	Conflicts:

	        ...


Thu, 23 Jul 2009 12:32:48 GMT Frederik Heber <heber@…> [560995]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/vector.cpp (modified)
	* molecuilder/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@…> [1b2aa1]
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)
	* molecuilder/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@…> [3b470f]
	* .gitignore (modified)
	* Makefile.am (modified)
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* pcp/Makefile.am (modified)
	* util/src/average.cpp (modified)

	Merge branch 'Thermostat'

	Conflicts:

	        .gitignore
	        ...


Fri, 10 Jul 2009 21:01:40 GMT Frederik Heber <heber@…> [88b936]
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

	new class ConfigFileBuffer and new overloaded function ...


Thu, 09 Jul 2009 11:01:08 GMT Frederik Heber <heber@…> [bd86e8]
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/periodentafel.cpp (modified)
	* molecuilder/src/periodentafel.hpp (modified)

	Changed the unsatisfactory PathToDatabases construct, removing ...


Thu, 02 Apr 2009 16:12:54 GMT Frederik Heber <heber@…> [c830e8e]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

	Basic implementation of Multiple molecules.

	builder.cpp:
	 - ...


Tue, 10 Feb 2009 12:04:37 GMT Frederik Heber <heber@…> [451d7a]
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/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@…> [f23d7d]
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/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@…> [e08f45]
	* .gitignore (modified)
	* ChangeLog (modified)
	* Makefile.am (modified)
	* configure.ac (modified)
	* m4/ac_doxygen.m4 (modified)
	* m4/acx_compilerflags.m4 (modified)
	* molecuilder/ChangeLog (modified)
	* molecuilder/Makefile.am (modified)
	* molecuilder/configure.ac (modified)
	* molecuilder/doc/Doxyfile (modified)
	* molecuilder/doc/Makefile.am (modified)
	* molecuilder/m4/ac_doxygen.m4 (modified)
	* molecuilder/m4/acx_compilerflags.m4 (modified)
	* molecuilder/src/.#border.cpp (deleted)
	* molecuilder/src/.#molecules.hpp (deleted)
	* molecuilder/src/Hbondangle.db (modified)
	* molecuilder/src/Hbonddistance.db (modified)
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/datacreator.hpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/element.cpp (modified)
	* molecuilder/src/elements.db (modified)
	* molecuilder/src/ellipsoid.cpp (added)
	* molecuilder/src/ellipsoid.hpp (added)
	* molecuilder/src/graph.cpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/linkedcell.cpp (modified)
	* molecuilder/src/linkedcell.hpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/orbitals.db (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)
	* molecuilder/src/periodentafel.cpp (modified)
	* molecuilder/src/periodentafel.hpp (modified)
	* molecuilder/src/stackclass.hpp (modified)
	* molecuilder/src/valence.db (modified)
	* molecuilder/src/vector.cpp (modified)
	* molecuilder/src/vector.hpp (modified)
	* molecuilder/src/verbose.cpp (modified)
	* molecuilder/tests/Makefile.am (modified)
	* molecuilder/tests/atlocal.in (modified)
	* molecuilder/tests/molecuilder.in (modified)
	* molecuilder/tests/testsuite.at (modified)
	* pcp/ChangeLog (modified)
	* pcp/Makefile.am (modified)
	* pcp/configure.ac (modified)
	* pcp/doc/Doxyfile (modified)
	* pcp/doc/Makefile.am (modified)
	* pcp/m4/ac_doxygen.m4 (modified)
	* pcp/m4/acx_compilerflags.m4 (modified)
	* pcp/m4/acx_mpi.m4 (modified)
	* pcp/pseudopot/pseudo.01 (modified)
	* pcp/pseudopot/pseudo.02 (modified)
	* pcp/pseudopot/pseudo.03 (modified)
	* pcp/pseudopot/pseudo.04 (modified)
	* pcp/pseudopot/pseudo.05 (modified)
	* pcp/pseudopot/pseudo.06 (modified)
	* pcp/pseudopot/pseudo.07 (modified)
	* pcp/pseudopot/pseudo.08 (modified)
	* pcp/pseudopot/pseudo.09 (modified)
	* pcp/pseudopot/pseudo.10 (modified)
	* pcp/pseudopot/pseudo.11 (modified)
	* pcp/pseudopot/pseudo.12 (modified)
	* pcp/pseudopot/pseudo.13 (modified)
	* pcp/pseudopot/pseudo.14 (modified)
	* pcp/pseudopot/pseudo.15 (modified)
	* pcp/pseudopot/pseudo.16 (modified)
	* pcp/pseudopot/pseudo.17 (modified)
	* pcp/pseudopot/pseudo.18 (modified)
	* pcp/pseudopot/pseudo.19 (modified)
	* pcp/pseudopot/pseudo.20 (modified)
	* pcp/pseudopot/pseudo.21 (modified)
	* pcp/pseudopot/pseudo.22 (modified)
	* pcp/pseudopot/pseudo.23 (modified)
	* pcp/pseudopot/pseudo.24 (modified)
	* pcp/pseudopot/pseudo.25 (modified)
	* pcp/pseudopot/pseudo.26 (modified)
	* pcp/pseudopot/pseudo.27 (modified)
	* pcp/pseudopot/pseudo.28 (modified)
	* pcp/pseudopot/pseudo.29 (modified)
	* pcp/pseudopot/pseudo.30 (modified)
	* pcp/pseudopot/pseudo.31 (modified)
	* pcp/pseudopot/pseudo.32 (modified)
	* pcp/pseudopot/pseudo.33 (modified)
	* pcp/pseudopot/pseudo.34 (modified)
	* pcp/pseudopot/pseudo.35 (modified)
	* pcp/pseudopot/pseudo.36 (modified)
	* pcp/pseudopot/pseudo.37 (modified)
	* pcp/pseudopot/pseudo.38 (modified)
	* pcp/pseudopot/pseudo.39 (modified)
	* pcp/pseudopot/pseudo.40 (modified)
	* pcp/pseudopot/pseudo.41 (modified)
	* pcp/pseudopot/pseudo.42 (modified)
	* pcp/pseudopot/pseudo.43 (modified)
	* pcp/pseudopot/pseudo.44 (modified)
	* pcp/pseudopot/pseudo.45 (modified)
	* pcp/pseudopot/pseudo.46 (modified)
	* pcp/pseudopot/pseudo.47 (modified)
	* pcp/pseudopot/pseudo.48 (modified)
	* pcp/pseudopot/pseudo.49 (modified)
	* pcp/pseudopot/pseudo.50 (modified)
	* pcp/pseudopot/pseudo.51 (modified)
	* pcp/pseudopot/pseudo.52 (modified)
	* pcp/pseudopot/pseudo.53 (modified)
	* pcp/pseudopot/pseudo.54 (modified)
	* pcp/pseudopot/pseudo.55 (modified)
	* pcp/pseudopot/pseudo.56 (modified)
	* pcp/pseudopot/pseudo.72 (modified)
	* pcp/pseudopot/pseudo.73 (modified)
	* pcp/pseudopot/pseudo.74 (modified)
	* pcp/pseudopot/pseudo.75 (modified)
	* pcp/pseudopot/pseudo.76 (modified)
	* pcp/pseudopot/pseudo.77 (modified)
	* pcp/pseudopot/pseudo.78 (modified)
	* pcp/pseudopot/pseudo.79 (modified)
	* pcp/pseudopot/pseudo.80 (modified)
	* pcp/src/Makefile.am (modified)
	* pcp/src/data.h (modified)
	* pcp/src/defs.h (modified)
	* pcp/src/density.c (modified)
	* pcp/src/density.h (modified)
	* pcp/src/energy.c (modified)
	* pcp/src/energy.h (modified)
	* pcp/src/errors.c (modified)
	* pcp/src/errors.h (modified)
	* pcp/src/excor.c (modified)
	* pcp/src/excor.h (modified)
	* pcp/src/grad.c (modified)
	* pcp/src/grad.h (modified)
	* pcp/src/gramsch.c (modified)
	* pcp/src/gramsch.h (modified)
	* pcp/src/helpers.c (modified)
	* pcp/src/helpers.h (modified)
	* pcp/src/init.c (modified)
	* pcp/src/init.h (modified)
	* pcp/src/ions.c (modified)
	* pcp/src/ions.h (modified)
	* pcp/src/mergesort2.c (modified)
	* pcp/src/mergesort2.h (modified)
	* pcp/src/myfft.c (modified)
	* pcp/src/myfft.h (modified)
	* pcp/src/mymath.c (modified)
	* pcp/src/mymath.h (modified)
	* pcp/src/opt.c (modified)
	* pcp/src/opt.h (modified)
	* pcp/src/output.c (modified)
	* pcp/src/output.h (modified)
	* pcp/src/parsetest.c (modified)
	* pcp/src/pcp.c (modified)
	* pcp/src/pcp.h (modified)
	* pcp/src/pdbformat.c (modified)
	* pcp/src/pdbformat.h (modified)
	* pcp/src/perturbed.c (modified)
	* pcp/src/perturbed.h (modified)
	* pcp/src/pseudo.c (modified)
	* pcp/src/pseudo.h (modified)
	* pcp/src/riemann.c (modified)
	* pcp/src/riemann.h (modified)
	* pcp/src/run.c (modified)
	* pcp/src/run.h (modified)
	* pcp/src/test.c (modified)
	* pcp/src/wannier.c (modified)
	* pcp/src/wannier.h (modified)
	* pcp/tests/Makefile.am (modified)
	* pcp/tests/atlocal.in (modified)
	* pcp/tests/pcp.in (modified)
	* pcp/tests/testsuite.at (modified)
	* util/ChangeLog (modified)
	* util/Makefile.am (modified)
	* util/configure.ac (modified)
	* util/doc/Doxyfile (modified)
	* util/doc/Makefile.am (modified)
	* util/m4/ac_doxygen.m4 (modified)
	* util/m4/acx_compilerflags.m4 (modified)
	* util/specvisual.cfg (modified)
	* util/specvisual.net (modified)
	* util/specvisualOnly.net (modified)
	* util/src/CreateGaAs.c (modified)
	* util/src/CreateH2.c (modified)
	* util/src/GetPdb.c (modified)
	* util/src/Makefile.am (modified)
	* util/src/NanoCreator.c (modified)
	* util/src/NanoCreator.h (modified)
	* util/src/ReadSrcIon.c (modified)
	* util/src/VibrAlyzer.c (modified)
	* util/src/average.cpp (modified)
	* util/src/diagonalize.c (modified)
	* util/src/mergesort.c (modified)
	* util/src/mergesort.h (modified)
	* util/src/stochastik.cpp (modified)
	* util/suffix (modified)
	* util/tests/Makefile.am (modified)
	* util/tests/NanoCreator.in (modified)
	* util/tests/atlocal.in (modified)
	* util/tests/testsuite.at (modified)
	* util/visual.cfg (modified)
	* util/visual.net (modified)
	* util/visualOnly.net (modified)

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


Mon, 29 Dec 2008 21:46:58 GMT Frederik Heber <heber@…> [848729]
	* .gitignore (modified)
	* ChangeLog (modified)
	* Makefile.am (modified)
	* configure.ac (modified)
	* m4/ac_doxygen.m4 (modified)
	* m4/acx_compilerflags.m4 (modified)
	* molecuilder/ChangeLog (modified)
	* molecuilder/Makefile.am (modified)
	* molecuilder/configure.ac (modified)
	* molecuilder/doc/Doxyfile (modified)
	* molecuilder/doc/Makefile.am (modified)
	* molecuilder/m4/ac_doxygen.m4 (modified)
	* molecuilder/m4/acx_compilerflags.m4 (modified)
	* molecuilder/src/.#border.cpp (deleted)
	* molecuilder/src/.#molecules.hpp (deleted)
	* molecuilder/src/Hbondangle.db (modified)
	* molecuilder/src/Hbonddistance.db (modified)
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/bond.cpp (modified)
	* molecuilder/src/boundary.cpp (modified)
	* molecuilder/src/boundary.hpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/datacreator.hpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/element.cpp (modified)
	* molecuilder/src/elements.db (modified)
	* molecuilder/src/graph.cpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/orbitals.db (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)
	* molecuilder/src/periodentafel.cpp (modified)
	* molecuilder/src/periodentafel.hpp (modified)
	* molecuilder/src/stackclass.hpp (modified)
	* molecuilder/src/valence.db (modified)
	* molecuilder/src/vector.cpp (modified)
	* molecuilder/src/vector.hpp (modified)
	* molecuilder/src/verbose.cpp (modified)
	* molecuilder/tests/Makefile.am (modified)
	* molecuilder/tests/atlocal.in (modified)
	* molecuilder/tests/molecuilder.in (modified)
	* molecuilder/tests/testsuite.at (modified)
	* pcp/ChangeLog (modified)
	* pcp/Makefile.am (modified)
	* pcp/configure.ac (modified)
	* pcp/doc/Doxyfile (modified)
	* pcp/doc/Makefile.am (modified)
	* pcp/m4/ac_doxygen.m4 (modified)
	* pcp/m4/acx_compilerflags.m4 (modified)
	* pcp/m4/acx_mpi.m4 (modified)
	* pcp/pseudopot/pseudo.01 (modified)
	* pcp/pseudopot/pseudo.02 (modified)
	* pcp/pseudopot/pseudo.03 (modified)
	* pcp/pseudopot/pseudo.04 (modified)
	* pcp/pseudopot/pseudo.05 (modified)
	* pcp/pseudopot/pseudo.06 (modified)
	* pcp/pseudopot/pseudo.07 (modified)
	* pcp/pseudopot/pseudo.08 (modified)
	* pcp/pseudopot/pseudo.09 (modified)
	* pcp/pseudopot/pseudo.10 (modified)
	* pcp/pseudopot/pseudo.11 (modified)
	* pcp/pseudopot/pseudo.12 (modified)
	* pcp/pseudopot/pseudo.13 (modified)
	* pcp/pseudopot/pseudo.14 (modified)
	* pcp/pseudopot/pseudo.15 (modified)
	* pcp/pseudopot/pseudo.16 (modified)
	* pcp/pseudopot/pseudo.17 (modified)
	* pcp/pseudopot/pseudo.18 (modified)
	* pcp/pseudopot/pseudo.19 (modified)
	* pcp/pseudopot/pseudo.20 (modified)
	* pcp/pseudopot/pseudo.21 (modified)
	* pcp/pseudopot/pseudo.22 (modified)
	* pcp/pseudopot/pseudo.23 (modified)
	* pcp/pseudopot/pseudo.24 (modified)
	* pcp/pseudopot/pseudo.25 (modified)
	* pcp/pseudopot/pseudo.26 (modified)
	* pcp/pseudopot/pseudo.27 (modified)
	* pcp/pseudopot/pseudo.28 (modified)
	* pcp/pseudopot/pseudo.29 (modified)
	* pcp/pseudopot/pseudo.30 (modified)
	* pcp/pseudopot/pseudo.31 (modified)
	* pcp/pseudopot/pseudo.32 (modified)
	* pcp/pseudopot/pseudo.33 (modified)
	* pcp/pseudopot/pseudo.34 (modified)
	* pcp/pseudopot/pseudo.35 (modified)
	* pcp/pseudopot/pseudo.36 (modified)
	* pcp/pseudopot/pseudo.37 (modified)
	* pcp/pseudopot/pseudo.38 (modified)
	* pcp/pseudopot/pseudo.39 (modified)
	* pcp/pseudopot/pseudo.40 (modified)
	* pcp/pseudopot/pseudo.41 (modified)
	* pcp/pseudopot/pseudo.42 (modified)
	* pcp/pseudopot/pseudo.43 (modified)
	* pcp/pseudopot/pseudo.44 (modified)
	* pcp/pseudopot/pseudo.45 (modified)
	* pcp/pseudopot/pseudo.46 (modified)
	* pcp/pseudopot/pseudo.47 (modified)
	* pcp/pseudopot/pseudo.48 (modified)
	* pcp/pseudopot/pseudo.49 (modified)
	* pcp/pseudopot/pseudo.50 (modified)
	* pcp/pseudopot/pseudo.51 (modified)
	* pcp/pseudopot/pseudo.52 (modified)
	* pcp/pseudopot/pseudo.53 (modified)
	* pcp/pseudopot/pseudo.54 (modified)
	* pcp/pseudopot/pseudo.55 (modified)
	* pcp/pseudopot/pseudo.56 (modified)
	* pcp/pseudopot/pseudo.72 (modified)
	* pcp/pseudopot/pseudo.73 (modified)
	* pcp/pseudopot/pseudo.74 (modified)
	* pcp/pseudopot/pseudo.75 (modified)
	* pcp/pseudopot/pseudo.76 (modified)
	* pcp/pseudopot/pseudo.77 (modified)
	* pcp/pseudopot/pseudo.78 (modified)
	* pcp/pseudopot/pseudo.79 (modified)
	* pcp/pseudopot/pseudo.80 (modified)
	* pcp/src/Makefile.am (modified)
	* pcp/src/data.h (modified)
	* pcp/src/defs.h (modified)
	* pcp/src/density.c (modified)
	* pcp/src/density.h (modified)
	* pcp/src/energy.c (modified)
	* pcp/src/energy.h (modified)
	* pcp/src/errors.c (modified)
	* pcp/src/errors.h (modified)
	* pcp/src/excor.c (modified)
	* pcp/src/excor.h (modified)
	* pcp/src/grad.c (modified)
	* pcp/src/grad.h (modified)
	* pcp/src/gramsch.c (modified)
	* pcp/src/gramsch.h (modified)
	* pcp/src/helpers.c (modified)
	* pcp/src/helpers.h (modified)
	* pcp/src/init.c (modified)
	* pcp/src/init.h (modified)
	* pcp/src/ions.c (modified)
	* pcp/src/ions.h (modified)
	* pcp/src/mergesort2.c (modified)
	* pcp/src/mergesort2.h (modified)
	* pcp/src/myfft.c (modified)
	* pcp/src/myfft.h (modified)
	* pcp/src/mymath.c (modified)
	* pcp/src/mymath.h (modified)
	* pcp/src/opt.c (modified)
	* pcp/src/opt.h (modified)
	* pcp/src/output.c (modified)
	* pcp/src/output.h (modified)
	* pcp/src/parsetest.c (modified)
	* pcp/src/pcp.c (modified)
	* pcp/src/pcp.h (modified)
	* pcp/src/pdbformat.c (modified)
	* pcp/src/pdbformat.h (modified)
	* pcp/src/perturbed.c (modified)
	* pcp/src/perturbed.h (modified)
	* pcp/src/pseudo.c (modified)
	* pcp/src/pseudo.h (modified)
	* pcp/src/riemann.c (modified)
	* pcp/src/riemann.h (modified)
	* pcp/src/run.c (modified)
	* pcp/src/run.h (modified)
	* pcp/src/test.c (modified)
	* pcp/src/wannier.c (modified)
	* pcp/src/wannier.h (modified)
	* pcp/tests/Makefile.am (modified)
	* pcp/tests/atlocal.in (modified)
	* pcp/tests/pcp.in (modified)
	* pcp/tests/testsuite.at (modified)
	* util/ChangeLog (modified)
	* util/Makefile.am (modified)
	* util/configure.ac (modified)
	* util/doc/Doxyfile (modified)
	* util/doc/Makefile.am (modified)
	* util/m4/ac_doxygen.m4 (modified)
	* util/m4/acx_compilerflags.m4 (modified)
	* util/specvisual.cfg (modified)
	* util/specvisual.net (modified)
	* util/specvisualOnly.net (modified)
	* util/src/CreateGaAs.c (modified)
	* util/src/CreateH2.c (modified)
	* util/src/GetPdb.c (modified)
	* util/src/Makefile.am (modified)
	* util/src/NanoCreator.c (modified)
	* util/src/NanoCreator.h (modified)
	* util/src/ReadSrcIon.c (modified)
	* util/src/VibrAlyzer.c (modified)
	* util/src/average.cpp (modified)
	* util/src/diagonalize.c (modified)
	* util/src/mergesort.c (modified)
	* util/src/mergesort.h (modified)
	* util/src/stochastik.cpp (modified)
	* util/suffix (modified)
	* util/tests/Makefile.am (modified)
	* util/tests/NanoCreator.in (modified)
	* util/tests/atlocal.in (modified)
	* util/tests/testsuite.at (modified)
	* util/visual.cfg (modified)
	* util/visual.net (modified)
	* util/visualOnly.net (modified)

	Just a temporary commit


Fri, 17 Oct 2008 13:20:42 GMT Frederik Heber <heber@…> [f89a9e]
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/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@…> [45d5cc]
	* molecuilder/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@…> [68cfd1]
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)

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


Thu, 25 Sep 2008 17:57:19 GMT Frederik Heber <heber@…> [556157]
	* .gitignore (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

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


Thu, 11 Sep 2008 13:28:25 GMT Frederik Heber <heber@…> [909610]
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

	Basic implementation of Constrained MD is done, missing testing.


Thu, 11 Sep 2008 13:28:25 GMT Frederik Heber <heber@…> [c99adf]
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

	Constrained Molecular Dynamics: two new functions ...


Thu, 11 Sep 2008 13:25:47 GMT Frederik Heber <heber@…> [4917ddd]
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

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


Sat, 06 Sep 2008 15:08:32 GMT Frederik Heber <heber@…> [d473c3]
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

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


Wed, 03 Sep 2008 17:28:31 GMT Frederik Heber <heber@…> [0f508c]
	* molecuilder/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@…> [181f9e]
	* molecuilder/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@…> [2c536c]
	* molecuilder/src/config.cpp (modified)

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


Mon, 18 Aug 2008 08:57:58 GMT Frederik Heber <heber@…> [644ba1]
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

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


Wed, 06 Aug 2008 12:00:18 GMT Frederik Heber <heber@…> [67f102]
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/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@…> [364fc0]
	* molecuilder/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@…> [c4a0a2]
	* molecuilder/src/config.cpp (modified)

	enabled fast parsing (-n)

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


Fri, 30 May 2008 09:03:32 GMT Frederik Heber <heber@…> [9bfb34]
	* molecuilder/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@…> [8dc9b3]
	* molecuilder/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@…> [f75030]
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/stackclass.hpp (modified)
	* molecuilder/src/vector.cpp (modified)
	* molecuilder/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@…> [c510a7]
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/defs.hpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/periodentafel.cpp (modified)
	* pcp/src/defs.h (modified)
	* pcp/src/helpers.c (modified)
	* pcp/src/init.c (modified)
	* pcp/src/ions.c (modified)
	* pcp/src/opt.c (modified)
	* pcp/src/output.c (modified)
	* pcp/src/perturbed.c (modified)
	* pcp/src/pseudo.c (modified)
	* pcp/src/wannier.c (modified)

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


Tue, 29 Apr 2008 07:41:20 GMT Frederik Heber <heber@…> [7e2c5c]
	* molecuilder/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@…> [7b1cea]
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/moleculelist.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/src/molecules.hpp (modified)

	configname is also stored in config structure, GetDefaultPath by ...


Tue, 29 Apr 2008 06:30:38 GMT Frederik Heber <heber@…> [f5306f]
	* molecuilder/src/builder.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/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@…> [090299]
	* molecuilder/src/atom.cpp (modified)
	* molecuilder/src/config.cpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* molecuilder/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@…> [a0bcf1]
	* AUTHORS (added)
	* COPYING (added)
	* ChangeLog (added)
	* Makefile.am (added)
	* NEWS (added)
	* README (added)
	* autogen.sh (added)
	* configure.ac (added)
	* molecuilder/AUTHORS (added)
	* molecuilder/ChangeLog (added)
	* molecuilder/Makefile.am (added)
	* molecuilder/NEWS (added)
	* molecuilder/README (added)
	* molecuilder/autogen.sh (added)
	* molecuilder/configure.ac (added)
	* molecuilder/doc/Doxyfile (added)
	* molecuilder/doc/Makefile.am (added)
	* molecuilder/m4/ac_doxygen.m4 (added)
	* molecuilder/src/Hbondangle.db (added)
	* molecuilder/src/Hbonddistance.db (added)
	* molecuilder/src/Makefile.am (added)
	* molecuilder/src/analyzer.cpp (added)
	* molecuilder/src/atom.cpp (added)
	* molecuilder/src/bond.cpp (added)
	* molecuilder/src/builder.cpp (added)
	* molecuilder/src/config.cpp (added)
	* molecuilder/src/datacreator.cpp (added)
	* molecuilder/src/datacreator.hpp (added)
	* molecuilder/src/defs.hpp (added)
	* molecuilder/src/element.cpp (added)
	* molecuilder/src/elements.db (added)
	* molecuilder/src/graph.cpp (added)
	* molecuilder/src/helpers.cpp (added)
	* molecuilder/src/helpers.hpp (added)
	* molecuilder/src/joiner.cpp (added)
	* molecuilder/src/moleculelist.cpp (added)
	* molecuilder/src/molecules.cpp (added)
	* molecuilder/src/molecules.hpp (added)
	* molecuilder/src/orbitals.db (added)
	* molecuilder/src/parser.cpp (added)
	* molecuilder/src/parser.hpp (added)
	* molecuilder/src/periodentafel.cpp (added)
	* molecuilder/src/valence.db (added)
	* molecuilder/src/vector.cpp (added)
	* molecuilder/src/verbose.cpp (added)
	* pcp/AUTHORS (added)
	* pcp/CHANGES (added)
	* pcp/ChangeLog (added)
	* pcp/Makefile.am (added)
	* pcp/NEWS (added)
	* pcp/README (added)
	* pcp/autogen.sh (added)
	* pcp/configure.ac (added)
	* pcp/doc/Doxyfile (added)
	* pcp/doc/Makefile.am (added)
	* pcp/m4/ac_doxygen.m4 (added)
	* pcp/m4/acx_mpi.m4 (added)
	* pcp/src/Makefile.am (added)
	* pcp/src/Makefile.in (added)
	* pcp/src/data.h (added)
	* pcp/src/defs.h (added)
	* pcp/src/density.c (added)
	* pcp/src/density.h (added)
	* pcp/src/energy.c (added)
	* pcp/src/energy.h (added)
	* pcp/src/errors.c (added)
	* pcp/src/errors.h (added)
	* pcp/src/excor.c (added)
	* pcp/src/excor.h (added)
	* pcp/src/grad.c (added)
	* pcp/src/grad.h (added)
	* pcp/src/gramsch.c (added)
	* pcp/src/gramsch.h (added)
	* pcp/src/helpers.c (added)
	* pcp/src/helpers.h (added)
	* pcp/src/init.c (added)
	* pcp/src/init.h (added)
	* pcp/src/ions.c (added)
	* pcp/src/ions.h (added)
	* pcp/src/mergesort2.c (added)
	* pcp/src/mergesort2.h (added)
	* pcp/src/myfft.c (added)
	* pcp/src/myfft.h (added)
	* pcp/src/mymath.c (added)
	* pcp/src/mymath.h (added)
	* pcp/src/opt.c (added)
	* pcp/src/opt.h (added)
	* pcp/src/output.c (added)
	* pcp/src/output.h (added)
	* pcp/src/parsetest.c (added)
	* pcp/src/pcp.c (added)
	* pcp/src/pcp.h (added)
	* pcp/src/pdbformat.c (added)
	* pcp/src/pdbformat.h (added)
	* pcp/src/perturbed.c (added)
	* pcp/src/perturbed.h (added)
	* pcp/src/pseudo.c (added)
	* pcp/src/pseudo.h (added)
	* pcp/src/riemann.c (added)
	* pcp/src/riemann.h (added)
	* pcp/src/run.c (added)
	* pcp/src/run.h (added)
	* pcp/src/test.c (added)
	* pcp/src/wannier.c (added)
	* pcp/src/wannier.h (added)
	* util/AUTHORS (added)
	* util/BOSSEvaluate.pl.in (added)
	* util/ChangeLog (added)
	* util/CreateFromXYZ.sh (added)
	* util/CreateGaAs.c (added)
	* util/CreateH2.c (added)
	* util/GetPdb.c (added)
	* util/Makefile.am (added)
	* util/NEWS (added)
	* util/NanoCreator.c (added)
	* util/NanoCreator.h (added)
	* util/Nanotubes.pl.in (added)
	* util/README (added)
	* util/ReSequenceDX.pl.in (added)
	* util/ReadSrcIon.c (added)
	* util/VibrAlyzer.c (added)
	* util/autogen.sh (added)
	* util/average.cpp (added)
	* util/average_result.sh (added)
	* util/compile (added)
	* util/config2xyz.sh (added)
	* util/configure.ac (added)
	* util/convert2old.sh (added)
	* util/convertpdb.sh (added)
	* util/depcomp (added)
	* util/doc/Doxyfile (added)
	* util/doc/Makefile.am (added)
	* util/gather_all_results.sh (added)
	* util/gather_averaged_results.sh (added)
	* util/gather_result.sh (added)
	* util/grep_shielding.sh (added)
	* util/install-sh (added)
	* util/m4/ac_doxygen.m4 (added)
	* util/meas2pdb.sh (added)
	* util/mergesort.c (added)
	* util/mergesort.h (added)
	* util/specvisual.cfg (added)
	* util/specvisual.net (added)
	* util/specvisualOnly.net (added)
	* util/stochastik.cpp (added)
	* util/suffix (added)
	* util/visual.cfg (added)
	* util/visual.net (added)
	* util/visualOnly.net (added)

	-initial commit
	-Minimum set of files needed from ESPACK SVN ...