#
# ChangeLog for src/datacreator.hpp
#
# Generated by Trac 1.4.4
# Jan 19, 2025, 2:43:56 AM

Fri, 02 Jul 2010 13:19:32 GMT Tillmann Crueger <crueger@…> [986ed3]
	* src/Actions/ActionRegistry.hpp (modified)
	* src/Actions/AtomsCalculation_impl.hpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/ConfigFileBuffer.hpp (modified)
	* src/Exceptions/CustomException.hpp (modified)
	* src/Helpers/Assert.hpp (modified)
	* src/Matrix.hpp (modified)
	* src/Parser/MpqcParser.hpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/Patterns/Cacheable.hpp (modified)
	* src/Plane.hpp (modified)
	* src/UIElements/Views/StreamStringView.hpp (modified)
	* src/atom.hpp (modified)
	* src/atom_particleinfo.hpp (modified)
	* src/bondgraph.hpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/datacreator.hpp (modified)
	* src/element.hpp (modified)
	* src/errorlogger.cpp (modified)
	* src/errorlogger.hpp (modified)
	* src/gslvector.hpp (modified)
	* src/helpers.cpp (modified)
	* src/logger.cpp (modified)
	* src/logger.hpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/tesselationhelpers.hpp (modified)
	* src/vector.hpp (modified)
	* src/verbose.hpp (modified)

	COMPILE_SPEEDUP: Replaced all implicit inclusions of iostream with ...


Fri, 09 Oct 2009 10:54:52 GMT Frederik Heber <heber@…> [f66195]
	* src/ActOnAllUnitTest.cpp (modified)
	* src/Makefile.am (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/bond.cpp (modified)
	* src/bond.hpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (modified)
	* src/element.hpp (modified)
	* src/ellipsoid.cpp (modified)
	* src/ellipsoid.hpp (modified)
	* src/graph.cpp (modified)
	* src/graph.hpp (modified)
	* src/helpers.cpp (modified)
	* src/helpers.hpp (modified)
	* src/leastsquaremin.cpp (modified)
	* src/leastsquaremin.hpp (modified)
	* src/linkedcell.cpp (modified)
	* src/linkedcell.hpp (modified)
	* src/lists.hpp (added)
	* src/memoryallocator.hpp (modified)
	* src/memoryusageobserver.hpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_geometry.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/molecule_pointcloud.cpp (modified)
	* src/molecule_template.hpp (modified)
	* src/moleculelist.cpp (modified)
	* src/parser.cpp (modified)
	* src/parser.hpp (modified)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/stackclass.hpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselation.hpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/tesselationhelpers.hpp (modified)
	* src/tesselationunittest.hpp (modified)
	* src/vector.hpp (modified)
	* src/verbose.cpp (modified)
	* src/verbose.hpp (modified)

	forward declarations used to untangle interdependet classes.

	- ...


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 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 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, 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 ...


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


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 ...


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 ...


Thu, 24 Jul 2008 14:00:19 GMT Frederik Heber <heber@…> [390248]
	* src/analyzer.cpp (modified)
	* src/datacreator.cpp (modified)
	* src/datacreator.hpp (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)

	BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
 ...


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 ...