# # ChangeLog for src/boundary.cpp # # Generated by Trac 1.4.4 # Dec 29, 2024, 5:32:27 AM Fri, 09 Oct 2009 10:54:52 GMT Frederik 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. - ... Wed, 07 Oct 2009 13:11:28 GMT Frederik Heber [fcd7b6] * src/atom.cpp (modified) * src/atom.hpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/config.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_geometry.cpp (modified) In molecule::OutputTrajectories() ActOnAllAtoms() with new function ... Mon, 05 Oct 2009 16:05:53 GMT Frederik Heber [a33931] * src/Makefile.am (modified) * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/boundary.cpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/defs.hpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/joiner.cpp (modified) * src/memoryallocator.hpp (added) * src/memoryallocatorunittest.cpp (added) * src/memoryallocatorunittest.hpp (added) * src/memoryusageobserver.cpp (added) * src/memoryusageobserver.hpp (added) * src/memoryusageobserverunittest.cpp (added) * src/memoryusageobserverunittest.hpp (added) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/parser.cpp (modified) * src/stackclass.hpp (modified) * src/tesselation.cpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) * src/vectorunittest.cpp (modified) * src/vectorunittest.hpp (modified) Merge branch 'ConcaveHull' into ConvexHull Conflicts: ... Fri, 02 Oct 2009 15:19:51 GMT Frederik Heber [7dea7c] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) * src/tesselationhelpers.cpp (modified) * src/tesselationhelpers.hpp (modified) Fixes to the (Non)ConvexTesselation, working with ... Mon, 28 Sep 2009 20:00:33 GMT Frederik Heber [57066a] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) * src/tesselationhelpers.cpp (modified) * src/tesselationhelpers.hpp (modified) Various fixes and attempt to get convex hull working. - ... Mon, 21 Sep 2009 11:48:42 GMT Saskia Metzler [29812d] * src/Makefile.am (modified) * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/boundary.cpp (modified) * src/config.cpp (modified) * src/defs.hpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/joiner.cpp (modified) * src/memoryallocator.hpp (added) * src/memoryallocatorunittest.cpp (added) * src/memoryallocatorunittest.hpp (added) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/parser.cpp (modified) * src/stackclass.hpp (modified) * src/tesselation.cpp (modified) * src/vector.cpp (modified) Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free ... Fri, 21 Aug 2009 12:17:52 GMT Frederik Heber [d4fa23] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) New function RemoveAllBoundaryPoints() for sequentially removing all ... Thu, 20 Aug 2009 07:48:07 GMT Frederik 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 ... Wed, 19 Aug 2009 14:31:29 GMT Frederik Heber [1d9b7aa] * src/boundary.cpp (modified) * src/tesselation.cpp (modified) Smaller fixes, but convex tesselation not working yet - ... Wed, 19 Aug 2009 12:30:21 GMT Frederik Heber [99c484] * configure.ac (modified) * src/Makefile.am (modified) * src/boundary.cpp (modified) * src/builder.cpp (modified) * src/leastsquaremin.cpp (added) * src/leastsquaremin.hpp (added) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/tesselation.cpp (modified) * src/tesselationhelpers.cpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) * src/vectorunittest.cpp (added) * src/vectorunittest.hpp (added) Merge branch 'VectorUnitTest' into ConcaveHull Wed, 19 Aug 2009 12:22:08 GMT Frederik Heber [658efb] * src/boundary.cpp (modified) * src/builder.cpp (modified) * src/tesselation.cpp (modified) * src/tesselationhelpers.cpp (modified) Replaced Vector::Projection() by Vector::ScalarProduct() - ... Tue, 18 Aug 2009 13:59:11 GMT Saskia Metzler [7c14ec] * src/boundary.cpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) Ticket 15: new function RemoveDegeneratedTriangles() Added functions ... Tue, 18 Aug 2009 08:42:39 GMT Frederik Heber [0077b5] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) Further bugfixes to three-step-procedure in convex envelope, not yet ... Mon, 17 Aug 2009 13:20:16 GMT Saskia Metzler [f1cccd] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) * src/tesselationhelpers.cpp (modified) * src/tesselationhelpers.hpp (modified) Ticket 14: Rename .._.. functions in boundary.cpp Mon, 17 Aug 2009 10:48:03 GMT Frederik Heber [093645] * src/boundary.cpp (modified) * src/boundary.hpp (modified) Rewrite of ConvexizeNonconvexEnvelope() with three steps: Remove ... Mon, 10 Aug 2009 16:11:47 GMT Frederik Heber [08ef35] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) New function ConvexizeNonconvexEnvelope() to calculate the volume of ... Sat, 08 Aug 2009 19:25:28 GMT Frederik Heber [5c7bf8] * src/boundary.cpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) BUGFIXes to Find_convex_... and Find_non_convex_... algorithms - ... Fri, 07 Aug 2009 12:48:06 GMT Frederik Heber [133d56] * src/boundary.cpp (modified) output of terminating special property comment in .r3d file had no ... Fri, 07 Aug 2009 09:13:21 GMT Frederik Heber [f3278b] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) Test case of filling a simulation domain with water included. Tue, 04 Aug 2009 13:53:55 GMT Frederik Heber [ef0e6d] * src/boundary.cpp (modified) * src/boundary.hpp (modified) find_(non)_convex_border TesselStruct is not free'd anymore, ... Mon, 03 Aug 2009 20:21:05 GMT Frederik Heber [ab1932] * src/Makefile.am (modified) * src/atom.cpp (modified) * src/atom.hpp (added) * src/bond.cpp (modified) * src/bond.hpp (added) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/config.hpp (added) * src/element.cpp (modified) * src/element.hpp (added) * src/ellipsoid.cpp (modified) * src/ellipsoid.hpp (modified) * src/helpers.hpp (modified) * src/linkedcell.cpp (modified) * src/linkedcell.hpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/parser.hpp (modified) * src/periodentafel.cpp (modified) * src/periodentafel.hpp (modified) * src/stackclass.hpp (modified) * src/tesselation.cpp (added) * src/tesselation.hpp (added) * src/tesselationhelpers.cpp (added) * src/tesselationhelpers.hpp (added) * src/vector.cpp (modified) * src/vector.hpp (modified) * src/verbose.hpp (added) Merge branch 'TesselationRefactoring' into ConcaveHull Conflicts: ... Mon, 03 Aug 2009 18:58:46 GMT Frederik Heber [0dbddc] * src/atom.cpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/linkedcell.cpp (modified) * src/linkedcell.hpp (modified) * src/molecules.hpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) Merge branch 'ConcaveHull' of ... Mon, 03 Aug 2009 16:48:46 GMT Saskia Metzler [8c54a3] * src/boundary.cpp (modified) * src/boundary.hpp (modified) Adding functions IsInnerAtom() and IsInnerPoint() which can check ... Mon, 03 Aug 2009 15:26:32 GMT Frederik 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 14:48:42 GMT Frederik Heber [357fba] * src/Makefile.am (modified) * src/atom.cpp (modified) * src/atom.hpp (added) * src/bond.cpp (modified) * src/bond.hpp (added) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/ellipsoid.cpp (modified) * src/ellipsoid.hpp (modified) * src/linkedcell.cpp (modified) * src/linkedcell.hpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/tesselation.cpp (added) * src/tesselation.hpp (added) * src/tesselationhelpers.cpp (added) * src/tesselationhelpers.hpp (added) * src/vector.hpp (modified) Huge refactoring of Tesselation routines, but not finished yet. - ... Mon, 03 Aug 2009 08:10:09 GMT Frederik Heber [2319ed] * src/Makefile.am (modified) * src/atom.cpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) We are one step further in fixing the convex hull: There are two ... Tue, 28 Jul 2009 13:02:51 GMT Frederik Heber [e1589e] * src/boundary.cpp (modified) Convex tesselation is now working also for heptan. But the convex ... Tue, 28 Jul 2009 10:33:53 GMT Frederik Heber [a567c3] * src/boundary.cpp (modified) * src/builder.cpp (modified) ConvexTesselation working again. - File was not written, as NULL ... Mon, 27 Jul 2009 14:53:57 GMT Frederik Heber [fcc9b0] * src/boundary.cpp (modified) * src/molecules.cpp (modified) FIX: DetermineCenterOfAll() did point in wrong direction, convex ... Mon, 27 Jul 2009 08:16:03 GMT Frederik Heber [d30402] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) Split VolumeOfConvexEnvelope() into find_convex_border() and ... Fri, 24 Jul 2009 10:38:32 GMT Frederik 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 [042f82] * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/bond.cpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/datacreator.cpp (modified) * src/defs.hpp (modified) * src/element.cpp (modified) * src/ellipsoid.cpp (modified) * src/ellipsoid.hpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/joiner.cpp (modified) * src/linkedcell.cpp (modified) * src/linkedcell.hpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/parser.cpp (modified) * src/parser.hpp (modified) * src/periodentafel.cpp (modified) * src/periodentafel.hpp (modified) * src/stackclass.hpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) * src/verbose.cpp (modified) fixed indentation from tabs to two spaces. Thu, 23 Jul 2009 13:45:24 GMT Frederik Heber [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 [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 [437922] * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/bond.cpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/datacreator.cpp (modified) * src/defs.hpp (modified) * src/joiner.cpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/parser.cpp (modified) * src/parser.hpp (modified) * src/periodentafel.cpp (modified) Fix indentation from tab to two spaces. The trouble was caused at ... Thu, 23 Jul 2009 11:23:59 GMT Frederik Heber [631dcb] * src/Makefile.am (modified) * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/bond.cpp (modified) * src/boundary.cpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/datacreator.cpp (modified) * src/defs.hpp (modified) * src/joiner.cpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) Merge branch 'Thermostat' Conflicts: .gitignore ... Fri, 10 Jul 2009 12:48:05 GMT Frederik 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 [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 [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 [b65901] * src/boundary.cpp (modified) Fixed all of the remaining memory leaks due to ... Thu, 09 Jul 2009 10:38:34 GMT Frederik 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 10:22:05 GMT Frederik Heber [542ab3] * src/boundary.cpp (modified) Removed unnecessary code - Choose_preferable_third_point() - ... Thu, 09 Jul 2009 09:45:00 GMT Frederik 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 [018741] * src/boundary.cpp (modified) FIX: CheckLineCriteriaforDegeneratedTriangle contains criteria when ... Tue, 07 Jul 2009 09:12:54 GMT Frederik Heber [f0ebac] * src/boundary.cpp (modified) BUGFIX: Initial edge for starting triangle may be up to TWICE the ... Tue, 07 Jul 2009 08:11:47 GMT Frederik 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 [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, 10 Apr 2009 23:28:02 GMT Frederik 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 ... Thu, 02 Apr 2009 16:42:53 GMT Frederik Heber [ca2587] * src/boundary.cpp (modified) * src/moleculelist.cpp (modified) * src/molecules.hpp (modified) Framework for embedding one molecule into another, now the embedding ... Mon, 09 Feb 2009 17:24:10 GMT Frederik 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 ... Fri, 06 Feb 2009 09:48:09 GMT Frederik Heber [124df1] * src/boundary.cpp (modified) Find_non_convex_border(): calls CreateAdjacencyList() to fill bond list Mon, 29 Dec 2008 21:46:58 GMT Frederik 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 [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 [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 [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 [02bfde] * src/boundary.cpp (modified) Merge branch 'ConcaveHull' of ... Tue, 23 Dec 2008 11:22:57 GMT Frederik 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 [196a5a] * src/boundary.cpp (modified) BallAngel enhanced, added new alternative direction for issues with ... Fri, 19 Dec 2008 16:21:11 GMT Christian 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 [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 [10af0d] * src/boundary.cpp (modified) Solved possible problem with Second quadrant overhaul Tue, 16 Dec 2008 18:39:28 GMT Christian 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 [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 [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 [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 14:12:05 GMT Christian 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 09:55:08 GMT Christian 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 ... Sat, 18 Oct 2008 14:03:57 GMT Frederik Heber [450d63] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and ... Tue, 14 Oct 2008 19:14:10 GMT Frederik Heber [2b4a40] * src/boundary.cpp (modified) new version of Tesselation::GuessStartingTriangle() seems to fix ... Tue, 14 Oct 2008 13:26:02 GMT Frederik Heber [ca8073] * src/boundary.cpp (modified) BUGFIX: Tesselation::AddPoint() always increased ... Fri, 05 Sep 2008 17:02:18 GMT Frederik Heber [ed060e] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/molecules.hpp (modified) moved all definitions from boundary.hpp to molecules.hpp, and renamed ... Wed, 06 Aug 2008 09:02:01 GMT Frederik Heber [e9b8bb] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) Rename of class vector to Vector to avoid conflict with vector from STL. Fri, 27 Jun 2008 21:14:58 GMT Frederik Heber [68cb0f] * src/Makefile.am (modified) * src/analyzer.cpp (modified) * src/boundary.cpp (modified) * src/builder.cpp (modified) * src/defs.hpp (modified) * src/element.cpp (modified) * src/joiner.cpp (modified) * src/molecules.hpp (modified) * src/parser.cpp (modified) * src/parser.hpp (modified) * src/periodentafel.cpp (modified) * src/periodentafel.hpp (added) introduced shieldings to analyzer and joiner both now handle ... Fri, 13 Jun 2008 14:26:50 GMT Frederik Heber [edb650] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) some mor changes to fine-tune the cluster generation. Sadly, ... Fri, 13 Jun 2008 09:18:57 GMT Frederik Heber [318bfd] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) Final touches for Create Clusters in water repetition in ... Thu, 12 Jun 2008 19:34:36 GMT Frederik Heber [6c5812] * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) Smaller fixes CreateClustersinWater is now PrepareClustersinWater ... Thu, 12 Jun 2008 19:13:43 GMT Frederik Heber [8eb17a] * src/boundary.cpp (added) * src/boundary.hpp (added) * src/periodentafel.cpp (modified) StorePeriodentafel(): BUGFIX - there still was elements.db instead of ...