# # ChangeLog for src/molecules.cpp # # Generated by Trac 1.4.4 # Dec 27, 2024, 6:45:05 PM Thu, 08 May 2008 12:45:52 GMT Frederik Heber [fc1309] * src/molecules.cpp (modified) MoleculeLeafClass::FillRootStackForSubgraphs used to remove filling ... Thu, 08 May 2008 12:04:42 GMT Frederik Heber [9fcf47] * src/molecules.cpp (modified) * src/molecules.hpp (modified) new function molecule::CheckOrderAtSite and ... Wed, 07 May 2008 14:46:33 GMT Frederik Heber [8d9c38] * src/molecules.cpp (modified) * src/molecules.hpp (modified) rewritten CyclicStructureAnalysis(): uses DFS spanning tree and ... Wed, 07 May 2008 13:38:13 GMT Frederik Heber [6d35e4] * src/Makefile.am (modified) * src/atom.cpp (modified) * src/helpers.hpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/stackclass.hpp (added) AtomStackClass -> template StackClass change in new ... Tue, 06 May 2008 09:45:31 GMT Frederik Heber [63382d] * src/molecules.cpp (modified) KeySetFile is stored without an additional last tab on each line Mon, 05 May 2008 16:19:05 GMT Frederik Heber [2459b1] * src/analyzer.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) ForcesFile and TEFactors are _needed_, reincorporated. ... Fri, 02 May 2008 13:35:10 GMT Frederik Heber [e6f8b7] * src/molecules.cpp (modified) commenting in header changed for the four main functions that ... Fri, 02 May 2008 13:25:48 GMT Frederik Heber [db942e] * src/analyzer.cpp (modified) * src/atom.cpp (modified) * src/builder.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/vector.cpp (modified) HUGE REWRITE to allow for adaptive increase of the bond order, first ... Tue, 29 Apr 2008 12:19:51 GMT Frederik Heber [c750cc] * src/builder.cpp (modified) * src/config.cpp (modified) * src/defs.hpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) * src/periodentafel.cpp (modified) char lengths of 255 and MAXDUMMYSTRING replaced with define ... Tue, 29 Apr 2008 07:55:34 GMT Frederik Heber [451148] * src/molecules.cpp (modified) * src/molecules.hpp (modified) Store/CheckAdj...() now also incorporate bond order to check against. Tue, 29 Apr 2008 07:04:59 GMT Frederik Heber [b5ecd9] * src/config.cpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) configname is also stored in config structure, GetDefaultPath by ... Mon, 28 Apr 2008 13:53:54 GMT Frederik Heber [555063] * src/molecules.cpp (modified) * src/molecules.hpp (modified) Atoms in the fragments in the configs are again ordered as first ... Mon, 28 Apr 2008 13:46:05 GMT Frederik Heber [c67e16] * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) removed some output lines (commented-out) mostly in ... Mon, 28 Apr 2008 11:39:07 GMT Frederik Heber [140e34] * src/molecules.cpp (modified) FragmentMolecule(): status variable used when checking adjacency file ... Mon, 28 Apr 2008 11:36:11 GMT Frederik Heber [10f641] * src/defs.hpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/parser.cpp (modified) * src/parser.hpp (modified) * src/periodentafel.cpp (modified) All filenames (const char *) have been transferred to defs.hpp ... Mon, 28 Apr 2008 10:41:40 GMT Frederik Heber [b0a0c3] * src/molecules.cpp (modified) * src/molecules.hpp (modified) storing and comparing Adjacency outsourced into two new functions. ... Mon, 28 Apr 2008 09:22:38 GMT Frederik Heber [183f35] * src/molecules.cpp (modified) * src/molecules.hpp (modified) FragmentMolecule(): Adjacency store/check and parsing of KeySetFile ... Sun, 27 Apr 2008 13:01:06 GMT Frederik Heber [96838d] * src/molecules.cpp (modified) AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements ... Thu, 24 Apr 2008 17:01:39 GMT Frederik Heber [a16756] * src/molecules.cpp (modified) FragmentMolecule(): debug messages removed for ADDHYDROGEN Thu, 24 Apr 2008 13:52:02 GMT Frederik Heber [d3a46d] * configure.ac (modified) * src/Makefile.am (modified) * src/helpers.cpp (modified) * src/helpers.hpp (modified) * src/molecules.cpp (modified) added --enable-optimization, thrown -g -O specifics out of ... Wed, 23 Apr 2008 17:33:51 GMT Frederik Heber [943d02] * src/atom.cpp (modified) * src/config.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) molecuilder reads and stored ion velocities Class atom has new ... 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 ...