#
# ChangeLog for src/config.hpp
#
# Generated by Trac 1.4.4
# Mar 13, 2025, 5:51:56 PM

Thu, 03 Nov 2011 19:44:01 GMT Frederik Heber <heber@…> [41a467]
	* src/Actions/CommandAction/BondLengthTableAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/GraphAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Actions/MoleculeAction/SuspendInWaterAction.cpp (modified)
	* src/Dynamics/MinimiseConstrainedPotential.cpp (modified)
	* src/Makefile.am (modified)
	* src/Parser/ConfigFileBuffer.cpp (moved)
	* src/Parser/ConfigFileBuffer.hpp (moved)
	* src/Parser/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser_helper.cpp (added)
	* src/Parser/PcpParser_helper.hpp (added)
	* src/Parser/Psi3Parser.cpp (modified)
	* src/ThermoStatContainer.cpp (modified)
	* src/Thermostats/Berendsen.cpp (modified)
	* src/Thermostats/GaussianThermostat.cpp (modified)
	* src/Thermostats/Langevin.cpp (modified)
	* src/Thermostats/NoseHoover.cpp (modified)
	* src/Thermostats/Woodcock.cpp (modified)
	* src/UIElements/TextUI/TextWindow.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)

	LARGE: config class is now just a tiny container.

	- this was ...


Tue, 01 Mar 2011 10:16:39 GMT Frederik Heber <heber@…> [f71baf]
	* src/Actions/CommandAction/BondLengthTableAction.cpp (modified)
	* src/Actions/FragmentationAction/ConstructBondGraphAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/SubgraphDissectionAction.cpp (modified)
	* src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/builder_init.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule_graph.cpp (modified)

	Made BondGraph an instance of World, removed from config.

	- ...


Tue, 01 Mar 2011 10:16:38 GMT Frederik Heber <heber@…> [1bfc8e]
	* src/Parser/PcpParser.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule_dynamics.cpp (modified)

	Removed ThermostatContainer instance from config, instance from World ...


Mon, 07 Feb 2011 10:45:57 GMT Frederik Heber <heber@…> [1a6bda]
	* src/config.cpp (modified)
	* src/config.hpp (modified)

	Removed basis from config, which now resides in
	MpqcParser_Parameters.


Wed, 25 Aug 2010 10:42:21 GMT Tillmann Crueger <crueger@…> [8d1dd4]
	* src/config.cpp (modified)
	* src/config.hpp (modified)

	Removed obsolete load methods from config class


Wed, 23 Jun 2010 15:52:50 GMT Frederik Heber <heber@…> [35b698]
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/Actions/MapOfActions.cpp (modified)
	* src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified)
	* src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified)
	* src/Actions/MoleculeAction/SaveBondsAction.cpp (modified)
	* src/Legacy/oldmenu.cpp (modified)
	* src/Makefile.am (modified)
	* src/Parser/PcpParser.cpp (modified)
	* src/Parser/PcpParser.hpp (modified)
	* src/World.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/molecule_fragmentation.cpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/moleculelist.cpp (modified)
	* src/unittests/Makefile.am (modified)
	* tests/regression/Domain/6/post/test-x.conf.xyz (modified)
	* tests/regression/Domain/6/post/test-y.conf.xyz (modified)
	* tests/regression/Domain/6/post/test-z.conf.xyz (modified)
	* tests/regression/Domain/6/post/test.conf.xyz (modified)
	* tests/regression/Filling/1/post/test.conf (modified)
	* tests/regression/Simple_configuration/2/post/test.conf.xyz (modified)
	* tests/regression/Simple_configuration/3/post/test.conf.xyz (modified)
	* tests/regression/Simple_configuration/4/post/test.conf (modified)
	* tests/regression/Simple_configuration/4/post/test.conf.xyz (modified)
	* tests/regression/Simple_configuration/5/post/test.conf (modified)
	* tests/regression/Simple_configuration/8/post/test.conf.xyz (modified)
	* tests/regression/testsuite-fragmentation.at (modified)

	BIG CHANGE: config::load and config::save in ...


Sat, 12 Jun 2010 15:54:26 GMT Frederik Heber <heber@…> [43dad6]
	* src/ConfigFileBuffer.cpp (modified)
	* src/ConfigFileBuffer.hpp (modified)
	* src/Makefile.am (modified)
	* src/Parser/MpqcParser.cpp (added)
	* src/Parser/MpqcParser.hpp (added)
	* src/Parser/PcpParser.cpp (added)
	* src/Parser/PcpParser.hpp (added)
	* src/ThermoStatContainer.cpp (modified)
	* src/World.cpp (modified)
	* src/World.hpp (modified)
	* src/atom.cpp (modified)
	* src/atom.hpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule.cpp (modified)

	Introducing (but not yet incorporated) FormatParser specializations ...


Sat, 12 Jun 2010 13:12:51 GMT Frederik Heber <heber@…> [a3fded]
	* src/Actions/CmdAction/BondLengthTableAction.cpp (modified)
	* src/Actions/FragmentationAction/DepthFirstSearchAction.cpp (modified)
	* src/Actions/FragmentationAction/FragmentationAction.cpp (modified)
	* src/ConfigFileBuffer.cpp (modified)
	* src/ConfigFileBuffer.hpp (modified)
	* src/Makefile.am (modified)
	* src/ThermoStatContainer.cpp (added)
	* src/ThermoStatContainer.hpp (added)
	* src/atom_trajectoryparticle.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_dynamics.cpp (modified)
	* src/moleculelist.cpp (modified)

	New class ThermoStatContainer containing all parameters and changes ...


Sat, 12 Jun 2010 11:12:20 GMT Frederik Heber <heber@…> [88104f]
	* src/ConfigFileBuffer.cpp (added)
	* src/ConfigFileBuffer.hpp (added)
	* src/Makefile.am (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)

	Placed class ConfigFileBuffer into its own module.

	- this is a ...


Tue, 05 Jan 2010 09:23:25 GMT Tillmann Crueger <crueger@…> [235bed]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/menu.cpp (modified)
	* src/menu.hpp (modified)

	Moved saveConfig method from oldmenu to a method inside config class


Sat, 07 Nov 2009 12:16:57 GMT Frederik Heber <heber@…> [568be7]
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule.hpp (modified)
	* src/moleculelist.cpp (modified)

	Added config::SavePDB() and config::SaveMPQC().

	- note: for CODICE ...


Mon, 02 Nov 2009 12:50:57 GMT Frederik Heber <heber@…> [fa649a]
	* src/boundary.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_graph.cpp (modified)
	* src/moleculelist.cpp (modified)

	Small changes.

	- VolumeOfConvexEnvelope() - setprecision corrected ...


Fri, 30 Oct 2009 16:09:29 GMT Frederik Heber <heber@…> [34e0013]
	* src/bondgraph.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/molecule_graph.cpp (modified)

	BondGraph is initialized within config::Load(), as it has to happen ...


Fri, 30 Oct 2009 15:49:38 GMT Frederik Heber <heber@…> [b21a64]
	* src/bondgraph.cpp (modified)
	* src/builder.cpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/unittests/bondgraphunittest.cpp (modified)

	BondGraph is parsed if command line switch '-g' is given.

	- ...


Tue, 27 Oct 2009 17:16:31 GMT Frederik Heber <heber@…> [fb73b8]
	* src/bond.cpp (modified)
	* src/bond.hpp (modified)
	* src/config.cpp (modified)
	* src/config.hpp (modified)
	* src/memoryallocator.hpp (modified)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/vector.hpp (modified)

	class config, ConfigFileBuffer, periodentafel and Vector are ...


Sat, 17 Oct 2009 16:47:06 GMT Frederik Heber <heber@…> [3a9fe9]
	* src/config.cpp (modified)
	* src/config.hpp (modified)

	LoadMolecule externalized from Load()

	- new function ...


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.

	- ...


Mon, 05 Oct 2009 22:10:53 GMT Frederik Heber <heber@…> [cee0b57]
	* src/Makefile.am (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.hpp (modified)
	* src/graph.hpp (modified)
	* src/linkedcell.cpp (modified)
	* src/molecule.cpp (modified)
	* src/molecule.hpp (modified)
	* src/molecule_dynamics.cpp (added)
	* src/molecule_fragmentation.cpp (added)
	* src/molecule_geometry.cpp (added)
	* src/molecule_graph.cpp (added)
	* src/molecule_pointcloud.cpp (added)
	* src/moleculelist.cpp (modified)
	* src/verbose.cpp (modified)

	class molecule implementation split up into six separate parts.

	- ...


Thu, 20 Aug 2009 07:48:07 GMT Frederik Heber <heber@…> [34e0592]
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/builder.cpp (modified)
	* src/config.hpp (modified)
	* src/molecules.hpp (modified)
	* src/tesselation.cpp (modified)
	* src/tesselation.hpp (modified)
	* src/tesselationhelpers.cpp (modified)
	* src/tesselationhelpers.hpp (modified)

	Merge branch 'ConcaveHull' of ...


Mon, 03 Aug 2009 15:26:32 GMT Frederik Heber <heber@…> [edb93c]
	* src/bond.cpp (modified)
	* src/bond.hpp (modified)
	* src/boundary.cpp (modified)
	* src/boundary.hpp (modified)
	* src/config.hpp (modified)
	* src/helpers.hpp (modified)
	* src/linkedcell.cpp (modified)
	* src/molecules.hpp (modified)
	* src/vector.cpp (modified)

	Some minor fixes with regards to what needs to be included where and ...


Mon, 03 Aug 2009 15:09:12 GMT Frederik Heber <heber@…> [cd4ccc]
	* src/Makefile.am (modified)
	* src/atom.hpp (modified)
	* src/bond.hpp (modified)
	* src/config.hpp (modified)
	* src/element.cpp (modified)
	* src/element.hpp (added)
	* src/helpers.hpp (modified)
	* src/molecules.hpp (modified)
	* src/periodentafel.cpp (modified)
	* src/periodentafel.hpp (modified)
	* src/stackclass.hpp (modified)
	* src/verbose.hpp (added)

	definitions for class element and verbose moved to their own header ...


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: ...