# # ChangeLog for src/datacreator.cpp # # Generated by Trac 1.4.4 # Dec 30, 2024, 10:17:03 PM Wed, 04 Nov 2009 19:56:04 GMT Frederik Heber [e138de] * src/Makefile.am (modified) * src/analysis_correlation.cpp (modified) * src/analysis_correlation.hpp (modified) * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/atom.hpp (modified) * src/atom_bondedparticle.cpp (modified) * src/atom_bondedparticle.hpp (modified) * src/atom_graphnode.cpp (modified) * src/atom_graphnode.hpp (modified) * src/atom_trajectoryparticle.cpp (modified) * src/bond.cpp (modified) * src/bondgraph.cpp (modified) * src/bondgraph.hpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/datacreator.cpp (modified) * src/element.cpp (modified) * src/element.hpp (modified) * src/ellipsoid.cpp (modified) * src/ellipsoid.hpp (modified) * src/errorlogger.cpp (moved) * src/errorlogger.hpp (moved) * src/graph.cpp (modified) * src/graph.hpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/joiner.cpp (modified) * src/linkedcell.cpp (modified) * src/log.cpp (modified) * src/log.hpp (modified) * src/logger.cpp (modified) * src/memoryallocator.hpp (modified) * src/memoryusageobserver.cpp (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/periodentafel.cpp (modified) * src/stackclass.hpp (modified) * src/tesselation.cpp (modified) * src/tesselation.hpp (modified) * src/tesselationhelpers.cpp (modified) * src/tesselationhelpers.hpp (modified) * src/test/ActOnAlltest.hpp (modified) * src/unittests/ActOnAllUnitTest.cpp (modified) * src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * src/unittests/Makefile.am (modified) * src/unittests/bondgraphunittest.cpp (modified) * src/unittests/logunittest.cpp (modified) * src/unittests/memoryallocatorunittest.cpp (modified) * src/unittests/stackclassunittest.cpp (modified) * src/unittests/tesselationunittest.cpp (modified) * src/unittests/vectorunittest.cpp (modified) * src/vector.cpp (modified) * src/vector.hpp (modified) * src/verbose.cpp (modified) Huge change from ofstream * (const) out --> Log(). - first shift ... 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. - ... 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 ... Thu, 23 Jul 2009 09:14:18 GMT Frederik 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 [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 [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 [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 [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 [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 ... Sat, 18 Oct 2008 15:05:54 GMT Frederik Heber [f731ae] * src/analyzer.cpp (modified) * src/datacreator.cpp (modified) * src/joiner.cpp (modified) * src/parser.cpp (modified) * src/parser.hpp (modified) ColumnCounter -> *ColumnCounter columns of the MatrixContainer ... Fri, 17 Oct 2008 13:22:38 GMT Frederik Heber [4ee3df] * src/analyzer.cpp (modified) * src/datacreator.cpp (modified) Analyzer now writes usable plot and data files for shielding ... Wed, 15 Oct 2008 18:20:40 GMT Frederik Heber [19f3d6] * src/datacreator.cpp (modified) * src/datacreator.hpp (modified) new function AppendOutputFile() for appending to output files whereas ... Wed, 06 Aug 2008 08:37:04 GMT Frederik Heber [fb9364] * src/datacreator.cpp (modified) * src/parser.cpp (modified) The entries in the Header of ForceMatrix are now separated by tabs, ... Thu, 24 Jul 2008 14:00:19 GMT Frederik 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) ... Sat, 07 Jun 2008 13:20:30 GMT Frederik Heber [fa40b5] * src/analyzer.cpp (modified) * src/bond.cpp (modified) * src/datacreator.cpp (modified) * src/element.cpp (modified) * src/parser.cpp (modified) these are all smaller fixes due to extensively enabled compiler ... Fri, 23 May 2008 09:17:19 GMT Frederik Heber [7f3b9d] * src/analyzer.cpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/datacreator.cpp (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/parser.cpp (modified) * src/stackclass.hpp (modified) * src/vector.cpp (modified) * src/verbose.cpp (modified) Lots of for loops now count in reverse order where it does not ... Fri, 09 May 2008 12:50:16 GMT Frederik Heber [bf2db1] * src/datacreator.cpp (modified) CreateDataFragment(): endline after datum in header Fri, 18 Apr 2008 11:26:42 GMT Frederik 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 ...