# # ChangeLog for src/moleculelist.cpp # # Generated by Trac 1.4.4 # Dec 28, 2024, 6:36:42 PM 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) ... Fri, 20 Jun 2008 07:08:31 GMT Frederik Heber [d427bd] * src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem ... Mon, 16 Jun 2008 14:09:27 GMT Frederik Heber [14d4d4] * src/builder.cpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/periodentafel.cpp (modified) BUGFIX: If other databases could not be loaded, no error was ... Fri, 30 May 2008 13:51:53 GMT Frederik Heber [5e4058] * src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): return of ... Mon, 26 May 2008 13:22:10 GMT Frederik Heber [1e9384] * src/moleculelist.cpp (modified) bit more verbosity on the FragmentNumber 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 13:49:57 GMT Frederik Heber [de293ac] * src/moleculelist.cpp (modified) TranslateIndicesToGlobalIDs() did not check whether FragmentList[..] ... Thu, 08 May 2008 17:31:04 GMT Frederik Heber [5de3c9] * src/defs.hpp (modified) * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) molecule::CheckOrderAtSite() now interprets negative Orders as ... Thu, 08 May 2008 15:52:11 GMT Frederik Heber [bf46da] * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) new function molecule::CreateMappingLabelsToConfigSequence() creates ... Thu, 08 May 2008 15:39:36 GMT Frederik Heber [87f6c9] * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) * src/molecules.hpp (modified) new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in ... Thu, 08 May 2008 15:22:41 GMT Frederik Heber [d2a294] * src/moleculelist.cpp (modified) new function FillListOfLocalAtoms() checks whether List needs filling ... Thu, 08 May 2008 12:41:47 GMT Frederik Heber [386aa2] * src/moleculelist.cpp (modified) FillBondStructureFromReference: previous == NULL was bad idea, new ... Thu, 08 May 2008 12:02:43 GMT Frederik Heber [c82f3d] * src/moleculelist.cpp (modified) new function MoleculeLeafClass::FillBondStructureFromReference that ... 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 13:25:48 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 07:04:59 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 13:46:05 GMT Frederik Heber [c67e16] * src/moleculelist.cpp (modified) * src/molecules.cpp (modified) removed some output lines (commented-out) mostly in ... Mon, 28 Apr 2008 11:36:11 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 07:16:42 GMT Frederik Heber [a8aac8d] * src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): various ofstream gathered into a ... 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 ...