# # ChangeLog for molecuilder/src/periodentafel.cpp # # Generated by Trac 1.6 # Sep 23, 2025, 1:45:59 PM Tue, 27 Apr 2010 14:25:42 GMT Frederik Heber [075729] * molecuilder/src/Legacy/oldmenu.cpp (modified) * molecuilder/src/Makefile.am (modified) * molecuilder/src/World.cpp (modified) * molecuilder/src/World.hpp (modified) * molecuilder/src/analysis_bonds.cpp (modified) * molecuilder/src/analysis_bonds.hpp (modified) * molecuilder/src/analysis_correlation.cpp (modified) * molecuilder/src/analysis_correlation.hpp (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/atom_bondedparticle.cpp (modified) * molecuilder/src/atom_graphnode.cpp (modified) * molecuilder/src/atom_particleinfo.cpp (modified) * molecuilder/src/atom_trajectoryparticle.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/bondgraph.cpp (modified) * molecuilder/src/bondgraph.hpp (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/ellipsoid.cpp (modified) * molecuilder/src/errorlogger.cpp (modified) * molecuilder/src/graph.cpp (modified) * molecuilder/src/gslvector.cpp (modified) * molecuilder/src/gslvector.hpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/info.cpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/linkedcell.cpp (modified) * molecuilder/src/linkedcell.hpp (modified) * molecuilder/src/log.cpp (modified) * molecuilder/src/log.hpp (modified) * molecuilder/src/memoryusageobserver.cpp (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/moleculelist.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/tesselation.cpp (modified) * molecuilder/src/tesselation.hpp (modified) * molecuilder/src/tesselationhelpers.cpp (modified) * molecuilder/src/triangleintersectionlist.cpp (added) * molecuilder/src/triangleintersectionlist.hpp (added) * molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp (modified) * molecuilder/src/unittests/CountBondsUnitTest.cpp (added) * molecuilder/src/unittests/CountBondsUnitTest.hpp (added) * molecuilder/src/unittests/LinkedCellUnitTest.cpp (added) * molecuilder/src/unittests/LinkedCellUnitTest.hpp (added) * molecuilder/src/unittests/Makefile.am (modified) * molecuilder/src/unittests/bondgraphunittest.cpp (modified) * molecuilder/src/unittests/bondgraphunittest.hpp (modified) * molecuilder/src/unittests/gslvectorunittest.cpp (modified) * molecuilder/src/unittests/gslvectorunittest.hpp (modified) * molecuilder/src/unittests/logunittest.cpp (modified) * molecuilder/src/unittests/memoryallocatorunittest.cpp (modified) * molecuilder/src/unittests/tesselation_boundarytriangleunittest.hpp (modified) * molecuilder/src/unittests/tesselation_insideoutsideunittest.cpp (modified) * molecuilder/src/unittests/tesselation_insideoutsideunittest.hpp (modified) * molecuilder/src/unittests/tesselationunittest.cpp (modified) * molecuilder/src/unittests/tesselationunittest.hpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) * molecuilder/src/verbose.cpp (modified) * molecuilder/src/verbose.hpp (modified) * molecuilder/tests/Tesselations/1_2-dimethylbenzene/tecplot.phy (deleted) * molecuilder/tests/Tesselations/defs.in (modified) * molecuilder/tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified) * molecuilder/tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified) * util/Makefile.am (modified) * util/configure.ac (modified) * util/src/Makefile.am (modified) * util/src/NanoCreator.c (modified) * util/src/average.cpp (modified) * util/src/average.hpp (added) * util/src/averager.cpp (added) * util/src/unittests/AverageColumnsUnitTest.cpp (added) * util/src/unittests/AverageColumnsUnitTest.hpp (added) * util/src/unittests/Makefile.am (added) Merge branch 'Analysis_PairCorrelation' into StructureRefactoring ... Thu, 22 Apr 2010 14:00:03 GMT Frederik Heber [1f2e46] * molecuilder/src/analysis_correlation.cpp (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom_bondedparticle.cpp (modified) * molecuilder/src/atom_graphnode.cpp (modified) * molecuilder/src/atom_trajectoryparticle.cpp (modified) * molecuilder/src/bondgraph.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/ellipsoid.cpp (modified) * molecuilder/src/graph.cpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/info.cpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/linkedcell.cpp (modified) * molecuilder/src/memoryusageobserver.cpp (modified) * molecuilder/src/molecule.cpp (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/moleculelist.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/tesselation.cpp (modified) * molecuilder/src/tesselationhelpers.cpp (modified) * molecuilder/src/unittests/logunittest.cpp (modified) * molecuilder/src/unittests/memoryallocatorunittest.cpp (modified) * molecuilder/src/unittests/tesselation_insideoutsideunittest.cpp (modified) * molecuilder/src/vector.cpp (modified) Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) ... Thu, 18 Mar 2010 11:33:54 GMT Frederik Heber [12f57b] * molecuilder/src/analysis_bonds.cpp (modified) * molecuilder/src/analysis_correlation.cpp (modified) * molecuilder/src/analysis_correlation.hpp (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom_bondedparticle.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/bondgraph.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/ellipsoid.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/linkedcell.cpp (modified) * molecuilder/src/log.cpp (modified) * molecuilder/src/log.hpp (modified) * molecuilder/src/molecule.cpp (modified) * molecuilder/src/molecule_dynamics.cpp (modified) * molecuilder/src/molecule_fragmentation.cpp (modified) * molecuilder/src/molecule_graph.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/tesselation.cpp (modified) * molecuilder/src/tesselationhelpers.cpp (modified) * molecuilder/src/triangleintersectionlist.cpp (modified) * molecuilder/src/unittests/logunittest.cpp (modified) * molecuilder/src/vector.cpp (modified) Log() and eLog() are prepended by a DoLog()/DoeLog() construct. - ... Fri, 12 Mar 2010 14:20:15 GMT Tillmann Crueger [d639c7] * molecuilder/src/periodentafel.cpp (modified) Fixed memory leak in periodentafel Fri, 12 Mar 2010 13:16:01 GMT Tillmann Crueger [5dba7a] * molecuilder/src/Actions/AtomsCalculation_impl.hpp (modified) * molecuilder/src/Actions/Calculation_impl.hpp (modified) * molecuilder/src/Descriptors/AtomTypeDescriptor.cpp (modified) * molecuilder/src/Descriptors/AtomTypeDescriptor.hpp (modified) * molecuilder/src/Descriptors/AtomTypeDescriptor_impl.hpp (modified) * molecuilder/src/Legacy/oldmenu.cpp (modified) * molecuilder/src/World.hpp (modified) * molecuilder/src/atom.hpp (modified) * molecuilder/src/atom_atominfo.cpp (modified) * molecuilder/src/atom_atominfo.hpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/element.hpp (modified) * molecuilder/src/leastsquaremin.hpp (modified) * molecuilder/src/molecule.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (modified) * molecuilder/src/types.hpp (added) * molecuilder/src/unittests/AtomDescriptorTest.hpp (modified) * molecuilder/src/unittests/CacheableTest.cpp (modified) * molecuilder/src/unittests/MoleculeDescriptorTest.hpp (modified) * molecuilder/src/unittests/analysisbondsunittest.cpp (modified) * molecuilder/src/unittests/atomsCalculationTest.cpp (modified) * molecuilder/src/unittests/atomsCalculationTest.hpp (modified) * molecuilder/src/unittests/bondgraphunittest.cpp (modified) Made the periodentafel use STL-containers instead of custom llists Sun, 10 Jan 2010 19:05:34 GMT Frederik Heber [e6fe8a] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/molecule.cpp (modified) * molecuilder/src/molecule_fragmentation.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * molecuilder/src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * molecuilder/src/unittests/analysisbondsunittest.cpp (modified) * molecuilder/src/unittests/bondgraphunittest.cpp (modified) * molecuilder/src/unittests/listofbondsunittest.cpp (modified) * molecuilder/src/unittests/tesselation_insideoutsideunittest.cpp (modified) * molecuilder/src/unittests/tesselationunittest.cpp (modified) cstring header was missing in files, supplying definition of strlen, ... Mon, 23 Nov 2009 18:22:33 GMT Frederik Heber [418117a] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom_bondedparticle.cpp (modified) * molecuilder/src/atom_graphnode.cpp (modified) * molecuilder/src/atom_trajectoryparticle.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/bondgraph.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/ellipsoid.cpp (modified) * molecuilder/src/linkedcell.cpp (modified) * molecuilder/src/memoryusageobserver.cpp (modified) * molecuilder/src/molecule.cpp (modified) * molecuilder/src/molecule_dynamics.cpp (modified) * molecuilder/src/molecule_fragmentation.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/tesselation.cpp (modified) * molecuilder/src/tesselationhelpers.cpp (modified) * molecuilder/src/vector.cpp (modified) Verbosity corrected for ERROR and WARNING - present ERROR and ... Wed, 04 Nov 2009 19:56:04 GMT Frederik Heber [543ce4] * molecuilder/src/Makefile.am (modified) * molecuilder/src/analysis_correlation.cpp (modified) * molecuilder/src/analysis_correlation.hpp (modified) * molecuilder/src/analyzer.cpp (modified) * 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_graphnode.cpp (modified) * molecuilder/src/atom_graphnode.hpp (modified) * molecuilder/src/atom_trajectoryparticle.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/bondgraph.cpp (modified) * molecuilder/src/bondgraph.hpp (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/element.cpp (modified) * molecuilder/src/element.hpp (modified) * molecuilder/src/ellipsoid.cpp (modified) * molecuilder/src/ellipsoid.hpp (modified) * molecuilder/src/errorlogger.cpp (moved) * molecuilder/src/errorlogger.hpp (moved) * molecuilder/src/graph.cpp (modified) * molecuilder/src/graph.hpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/linkedcell.cpp (modified) * molecuilder/src/log.cpp (modified) * molecuilder/src/log.hpp (modified) * molecuilder/src/logger.cpp (modified) * molecuilder/src/memoryallocator.hpp (modified) * molecuilder/src/memoryusageobserver.cpp (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/periodentafel.cpp (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/test/ActOnAlltest.hpp (modified) * molecuilder/src/unittests/ActOnAllUnitTest.cpp (modified) * molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp (modified) * molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp (modified) * molecuilder/src/unittests/AnalysisPairCorrelationUnitTest.cpp (modified) * molecuilder/src/unittests/Makefile.am (modified) * molecuilder/src/unittests/bondgraphunittest.cpp (modified) * molecuilder/src/unittests/logunittest.cpp (modified) * molecuilder/src/unittests/memoryallocatorunittest.cpp (modified) * molecuilder/src/unittests/stackclassunittest.cpp (modified) * molecuilder/src/unittests/tesselationunittest.cpp (modified) * molecuilder/src/unittests/vectorunittest.cpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) * molecuilder/src/verbose.cpp (modified) Huge change from ofstream * (const) out --> Log(). - first shift ... Tue, 27 Oct 2009 17:16:31 GMT Frederik Heber [069034] * molecuilder/src/bond.cpp (modified) * molecuilder/src/bond.hpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/config.hpp (modified) * molecuilder/src/memoryallocator.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (modified) * molecuilder/src/vector.hpp (modified) class config, ConfigFileBuffer, periodentafel and Vector are ... Thu, 15 Oct 2009 08:10:10 GMT Frederik Heber [746bb4] * molecuilder/src/builder.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) Fixed two memory leaks. - FIX: if the element database could not be ... Fri, 09 Oct 2009 10:54:52 GMT Frederik 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. - ... Mon, 03 Aug 2009 15:09:12 GMT Frederik Heber [4dca8e] * molecuilder/src/Makefile.am (modified) * molecuilder/src/atom.hpp (modified) * molecuilder/src/bond.hpp (modified) * molecuilder/src/config.hpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/element.hpp (added) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/verbose.hpp (added) definitions for class element and verbose moved to their own header ... Thu, 23 Jul 2009 14:21:57 GMT Frederik 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, 09 Jul 2009 11:01:08 GMT Frederik 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 ... Mon, 09 Feb 2009 17:24:10 GMT Frederik 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 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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 ... Thu, 16 Oct 2008 09:26:48 GMT Frederik Heber [88e31c] * molecuilder/src/periodentafel.cpp (modified) periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a ... Thu, 24 Jul 2008 13:56:00 GMT Frederik Heber [0f7a85] * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (modified) BUGFIX: elements.db is now using path instead of file elements ... Fri, 27 Jun 2008 21:14:58 GMT Frederik Heber [375dcf] * molecuilder/src/Makefile.am (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/joiner.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 (added) * pcp/src/perturbed.c (modified) introduced shieldings to analyzer and joiner both now handle ... Mon, 16 Jun 2008 14:09:27 GMT Frederik Heber [1f9f1b] * molecuilder/src/builder.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/periodentafel.cpp (modified) BUGFIX: If other databases could not be loaded, no error was ... Thu, 12 Jun 2008 19:13:43 GMT Frederik Heber [dcf51d] * molecuilder/src/boundary.cpp (added) * molecuilder/src/boundary.hpp (added) * molecuilder/src/periodentafel.cpp (modified) StorePeriodentafel(): BUGFIX - there still was elements.db instead of ... Fri, 30 May 2008 10:43:34 GMT Frederik Heber [328544] * molecuilder/src/periodentafel.cpp (modified) LoadPeriodentafel() mixup of cat and cpy orders prevented loading of ... Mon, 26 May 2008 13:28:28 GMT Frederik Heber [cfaf42] * molecuilder/src/periodentafel.cpp (modified) * molecuilder/tests/testsuite.at (modified) renamed ElementsFileName to PathToDatabases, -e now gives path to ... Tue, 29 Apr 2008 12:19:51 GMT Frederik 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 ... Mon, 28 Apr 2008 11:36:11 GMT Frederik Heber [d982bb] * molecuilder/src/defs.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) All filenames (const char *) have been transferred to defs.hpp ... Sun, 27 Apr 2008 12:53:53 GMT Frederik Heber [b021e4] * molecuilder/src/periodentafel.cpp (modified) Load/StorePeriodentafel(): filename as parameter, if NULL default ... Fri, 25 Apr 2008 13:52:05 GMT Frederik Heber [941b66] * molecuilder/src/periodentafel.cpp (modified) LoadPeriodentafel(): no more outputs of parsed elements Fri, 18 Apr 2008 11:26:42 GMT Frederik 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 ...