# # ChangeLog for molecuilder # # Generated by Trac 1.6 # Sep 25, 2025, 2:27:09 PM Wed, 03 Sep 2008 17:28:31 GMT Frederik Heber [0f508c] * molecuilder/src/config.cpp (modified) BUGFIX: config::load() parses endlessly if there are no atoms in the ... Tue, 02 Sep 2008 12:06:14 GMT Frederik Heber [55e916] * molecuilder/src/builder.cpp (modified) FIX: ExitFlag not defaults to 0, and set specifically to 1 in the ... Tue, 02 Sep 2008 12:05:31 GMT Frederik Heber [181f9e] * molecuilder/src/config.cpp (modified) fix: in config::edit() the loop asking for cell values had the wrong ... Fri, 29 Aug 2008 10:39:59 GMT Frederik Heber [830971] * molecuilder/src/molecules.cpp (modified) molecule::ScanForPeriodicCorrection() two printfs were commented out Fri, 29 Aug 2008 10:39:17 GMT Frederik Heber [ff74f7] * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.hpp (modified) config::SaveMPQC() included in headers and used in ... Fri, 29 Aug 2008 10:12:00 GMT Frederik Heber [2c536c] * molecuilder/src/config.cpp (modified) new function SaveMPQC(), bugfixes in ParseForParameter() ... Mon, 18 Aug 2008 10:55:30 GMT Frederik Heber [8e2a42] * molecuilder/tests/testsuite.at (modified) Fixed second test (main_pcp_linux was not written anymore, hence ... Mon, 18 Aug 2008 09:02:34 GMT Frederik Heber [04c868] * molecuilder/src/molecules.cpp (modified) tiny comments and docu update for FragmentMolecule() Mon, 18 Aug 2008 08:57:58 GMT Frederik Heber [644ba1] * molecuilder/src/Makefile.am (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Adaptivity fixes, MD by VerletForceIntegration introduced, MD ... Mon, 18 Aug 2008 08:35:40 GMT Frederik Heber [e6971b] * molecuilder/src/analyzer.cpp (modified) analyzer has been adapted to the aforementioned change in the calling ... Mon, 18 Aug 2008 08:35:11 GMT Frederik Heber [7b67a3] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix ... Mon, 18 Aug 2008 08:27:34 GMT Frederik Heber [d24e8f0] * molecuilder/src/analyzer.cpp (modified) Time analysis is back in Mon, 18 Aug 2008 08:25:28 GMT Frederik Heber [3d4088] * molecuilder/src/Hbondangle.db (modified) * molecuilder/src/Hbonddistance.db (modified) * molecuilder/src/orbitals.db (modified) Included missing silicon and took more or lesss sensible values for ... Wed, 06 Aug 2008 12:00:18 GMT Frederik Heber [67f102] * molecuilder/src/config.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) config::Save() and config::Load() parse MD steps into and out of ... Wed, 06 Aug 2008 09:02:01 GMT Frederik Heber [8f8621] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) Rename of class vector to Vector to avoid conflict with vector from STL. Wed, 06 Aug 2008 08:59:06 GMT Frederik Heber [0a08df] * molecuilder/src/builder.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Scaffold of new function: VerletForceIntegration() - does MD step by ... Wed, 06 Aug 2008 08:50:52 GMT Frederik Heber [e8dd4d] * molecuilder/src/analyzer.cpp (modified) pcp.speed is parsed and analyzed again (Time matrices). This was ... Wed, 06 Aug 2008 08:37:04 GMT Frederik Heber [e6372f] * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/parser.cpp (modified) The entries in the Header of ForceMatrix are now separated by tabs, ... Thu, 31 Jul 2008 14:05:37 GMT Frederik Heber [7670cab] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new test function CheckForConnectedSubgraph() and bigger rewrite of ... Wed, 30 Jul 2008 14:16:21 GMT Frederik Heber [ec947b] * molecuilder/src/molecules.cpp (modified) CyclicStructureAnalysis(): BUGFIX - BFSStack may be empty if we can't ... Wed, 30 Jul 2008 13:11:30 GMT Frederik Heber [d49416] * molecuilder/src/molecules.cpp (modified) 2 BUGFIXES: CreateAdjacencyList() and CyclicStructureAnalysis() ... Mon, 28 Jul 2008 14:41:22 GMT Frederik Heber [126934] * molecuilder/src/atom.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms ... Mon, 28 Jul 2008 14:18:25 GMT Frederik Heber [3f805d] * molecuilder/src/molecules.cpp (modified) CyclicStructureAnalysis: BUGFIX - MinimumRingSize was not set ... Mon, 28 Jul 2008 13:47:52 GMT Frederik Heber [39651f] * molecuilder/src/builder.cpp (modified) Removed Output of parsed elements db (does work well, so not ... Mon, 28 Jul 2008 13:45:43 GMT Frederik Heber [747b10] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, ... Thu, 24 Jul 2008 14:00:19 GMT Frederik Heber [db3ea3] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/datacreator.hpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/joiner.cpp (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) BIG change: Hcorrection included and bugfix of analyzer (wrt forces) ... Thu, 24 Jul 2008 13:58:40 GMT Frederik Heber [b3eb8e] * molecuilder/src/builder.cpp (modified) adding atom: element is now first, not last parameter and output ... 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 ... Wed, 09 Jul 2008 13:33:57 GMT Frederik Heber [ed5f58] * molecuilder/src/molecules.hpp (modified) * molecuilder/src/vector.hpp (modified) class vector was wrongly still in molecules.hpp instead of vector.hpp Wed, 09 Jul 2008 13:24:20 GMT Frederik Heber [23b4aa] * molecuilder/src/molecules.cpp (modified) StoreKeySetFile(): removed unncessary iterator "ende" storing Tue, 08 Jul 2008 13:12:55 GMT Frederik Heber [6beb99] * molecuilder/src/molecules.cpp (modified) * pcp/src/ions.c (modified) changed verbosity a bit 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, 23 Jun 2008 11:25:09 GMT Frederik Heber [d7b1bf] * molecuilder/src/builder.cpp (modified) ParseCommandLineOptions(): new option 'O' centers system at origin ... Mon, 23 Jun 2008 11:23:50 GMT Frederik Heber [329d0f] * molecuilder/src/molecules.cpp (modified) StoreFragmentFromKeySet(): BUGFIX - commented out the Leaf->AddBond ... Sun, 22 Jun 2008 13:39:41 GMT Frederik Heber [7a40c8] * molecuilder/src/builder.cpp (modified) ParseCommandLineOptions(): BUGFIX - break was missing for case 'n' ... Sun, 22 Jun 2008 13:27:47 GMT Frederik Heber [cccac6] * .gitignore (modified) * m4/ac_doxygen.m4 (added) * molecuilder/src/parser.cpp (modified) * pcp/src/output.c (modified) * util/src/NanoCreator.c (modified) Merge branch 'bisect' into AdaptiveMolecuilder Fri, 20 Jun 2008 08:08:13 GMT Frederik Heber [42bdb2] * molecuilder/src/parser.cpp (modified) MatrixContainer::ParseMatrix(): BUGFIX - line_s_.eof() Bug was ... Fri, 20 Jun 2008 07:08:31 GMT Frederik Heber [b73d28] * molecuilder/src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): boundary is now 2.5 Angstroem ... 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 ... Fri, 13 Jun 2008 14:26:50 GMT Frederik Heber [0779a9] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) * util/src/CalculateDensity.sh (modified) * util/src/CalculateMass.sh (modified) some mor changes to fine-tune the cluster generation. Sadly, ... Fri, 13 Jun 2008 09:18:57 GMT Frederik Heber [3f0c46] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) Final touches for Create Clusters in water repetition in ... Thu, 12 Jun 2008 19:34:36 GMT Frederik Heber [7fcea6] * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) Smaller fixes CreateClustersinWater is now PrepareClustersinWater ... Thu, 12 Jun 2008 19:14:46 GMT Frederik Heber [e292c10] * molecuilder/src/Makefile.am (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) VolumeOfConvexEnvelope: Works! VolumeOfConvexEnvelope has been ... Thu, 12 Jun 2008 19:14:32 GMT Frederik Heber [9185c8] * molecuilder/src/helpers.hpp (modified) cosmetics 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 ... Tue, 10 Jun 2008 11:31:03 GMT Frederik Heber [364fc0] * molecuilder/src/config.cpp (modified) fastparse was not yet working for more than one ion type moved ... Tue, 10 Jun 2008 11:21:32 GMT Frederik Heber [2259f4] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) VolumeOfConvexEnvelope() finished and tested with SiOH4, ... Tue, 10 Jun 2008 11:21:13 GMT Frederik Heber [ffcf49] * molecuilder/src/builder.cpp (modified) fastparse enabled by "-n" Tue, 10 Jun 2008 11:20:12 GMT Frederik Heber [b9a995] * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) some new functions: vector::vector(), vector::ProjectOntoPlane(), ... Tue, 10 Jun 2008 11:15:52 GMT Frederik Heber [68fbb5] * m4/ac_doxygen.m4 (deleted) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) Revert "some new functions: vector::vector(), ... Tue, 10 Jun 2008 11:13:41 GMT Frederik Heber [c4a0a2] * molecuilder/src/config.cpp (modified) enabled fast parsing (-n) config::Load(): the repetition and ... Tue, 10 Jun 2008 11:11:22 GMT Frederik Heber [d11f22] * m4/ac_doxygen.m4 (added) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) some new functions: vector::vector(), vector::ProjectOntoPlane(), ... Sat, 07 Jun 2008 13:21:53 GMT Frederik Heber [32b6dc] * molecuilder/src/builder.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Working version of PAS transformation (tested on C-S-H cluster) and ... Sat, 07 Jun 2008 13:21:33 GMT Frederik Heber [a89a22] * molecuilder/src/vector.cpp (modified) these are all smaller fixes due to extensively enabled compiler ... Sat, 07 Jun 2008 13:20:30 GMT Frederik Heber [75793b2] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/parser.cpp (modified) these are all smaller fixes due to extensively enabled compiler ... Sat, 07 Jun 2008 13:16:19 GMT Frederik Heber [02bc3c] * molecuilder/configure.ac (modified) * molecuilder/m4/ac_doxygen.m4 (modified) * molecuilder/m4/acx_compilerflags.m4 (added) * pcp/configure.ac (modified) * pcp/m4/ac_doxygen.m4 (modified) * pcp/m4/acx_compilerflags.m4 (added) * util/configure.ac (modified) * util/m4/ac_doxygen.m4 (modified) * util/m4/acx_compilerflags.m4 (added) new aclocal macro with controles all the enable- ... Mon, 02 Jun 2008 10:28:29 GMT Frederik Heber [0cc323] * molecuilder/src/helpers.hpp (modified) needed for strncat and companions for gcc-4.3.0 Fri, 30 May 2008 15:48:16 GMT Frederik Heber [807e8a] * molecuilder/configure.ac (modified) * pcp/configure.ac (modified) * pcp/src/perturbed.c (modified) libblas needed for libgsl is now found via AC_SEARCH_LIB and list ... Fri, 30 May 2008 13:51:53 GMT Frederik Heber [eefb8e] * molecuilder/src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): return of ... Fri, 30 May 2008 13:50:45 GMT Frederik Heber [bdba3c] * molecuilder/configure.ac (modified) * molecuilder/src/Makefile.am (modified) * pcp/README (modified) * pcp/configure.ac (modified) * pcp/src/Makefile.am (modified) * util/Makefile.am (modified) * util/configure.ac (modified) AM_CFLAGS thrown out as warnings are added to CFLAGS in configure- ... 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 ... Fri, 30 May 2008 10:42:49 GMT Frederik Heber [9e831e] * molecuilder/src/builder.cpp (modified) main(): periode is not printed anymore after parsing cmd options, ... Fri, 30 May 2008 09:03:32 GMT Frederik Heber [9bfb34] * molecuilder/src/config.cpp (modified) for bigger molecules listing of found keywords slows things done ... 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 ... Mon, 26 May 2008 13:25:38 GMT Frederik Heber [8b486e] * molecuilder/src/builder.cpp (modified) renamed ElementsFileName to PathToDatabases, -e now gives path to ... Mon, 26 May 2008 13:24:33 GMT Frederik Heber [8dc9b3] * molecuilder/src/config.cpp (modified) BUGFIX: config files' path in the current working directory would not ... Mon, 26 May 2008 13:23:29 GMT Frederik Heber [3b1427] * molecuilder/src/helpers.cpp (modified) BUGFIX: single letter FragmentNumbers gave "\n" as return string. ... Mon, 26 May 2008 13:23:02 GMT Frederik Heber [51483b] * molecuilder/src/element.cpp (modified) Some sensible starting values for element class construct Mon, 26 May 2008 13:22:31 GMT Frederik Heber [38c017] * molecuilder/src/defs.hpp (modified) new define LocalPath being the local path for pointers to set to ... Mon, 26 May 2008 13:22:10 GMT Frederik Heber [5063f1] * molecuilder/src/moleculelist.cpp (modified) bit more verbosity on the FragmentNumber Mon, 26 May 2008 13:21:19 GMT Frederik Heber [23c207] * molecuilder/tests/testsuite.at (modified) fragmentation no more has various methods (dropped ... A) Mon, 26 May 2008 13:20:10 GMT Frederik Heber [94b458] * molecuilder/src/molecules.cpp (modified) BUGFIX: line.erase() threw exception with illegal line end Found by ... Mon, 26 May 2008 10:52:00 GMT Frederik Heber [5eb05a] * molecuilder/src/builder.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) molecule::CreateAdjacencyList() now needs IsAngstroem as parameter ... Sat, 24 May 2008 12:31:46 GMT Frederik Heber [44fa6a] * molecuilder/src/Makefile.am (modified) * pcp/src/Makefile.am (modified) * util/Makefile.am (modified) removed specialised CFLAGS for general AM_C(PP)FLAGS that just enable ... Fri, 23 May 2008 09:17:19 GMT Frederik Heber [f75030] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/verbose.cpp (modified) Lots of for loops now count in reverse order where it does not ... Wed, 21 May 2008 11:18:11 GMT Frederik Heber [a6e314] * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) ParseMatrix(): char * to string, Contains() hat KeySetContainer:: ... Wed, 21 May 2008 11:15:32 GMT Frederik Heber [3ce105] * molecuilder/src/builder.cpp (modified) command line parsing outsourced to ParseCommandLineOptions(), cases ... Wed, 21 May 2008 11:14:06 GMT Frederik Heber [927aba] * molecuilder/src/molecules.cpp (modified) new function CenterInBox, some char* converted to string ... Wed, 21 May 2008 11:13:17 GMT Frederik Heber [06feff] * molecuilder/src/Makefile.am (modified) new vector header added to molecuilder_SOURCES Wed, 21 May 2008 11:12:54 GMT Frederik Heber [33c05d] * molecuilder/src/joiner.cpp (modified) one lousy space added Wed, 21 May 2008 09:24:54 GMT Frederik Heber [725869] * molecuilder/src/molecules.hpp (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (added) new header file for the vector class, new operators +=,*=,*,+ Fri, 16 May 2008 13:35:43 GMT Frederik Heber [0e348e] * molecuilder/src/builder.cpp (modified) main(): typo in Usage message, BUGFIX - command line arguments did ... Fri, 09 May 2008 14:38:27 GMT Frederik Heber [cc6dfb] * molecuilder/src/molecules.cpp (modified) CyclicStructureAnalysis(): forget to check whether we actually have ... Fri, 09 May 2008 14:20:08 GMT Frederik Heber [0716ff4] * molecuilder/src/builder.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) MinimumRingSize is now an array over all atoms Each entry in ... Fri, 09 May 2008 13:49:57 GMT Frederik Heber [2700f5e] * molecuilder/src/moleculelist.cpp (modified) TranslateIndicesToGlobalIDs() did not check whether FragmentList[..] ... Fri, 09 May 2008 12:50:42 GMT Frederik Heber [59ddad] * molecuilder/src/Makefile.am (modified) * molecuilder/src/joiner.cpp (modified) joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA Fri, 09 May 2008 12:50:16 GMT Frederik Heber [0421a3] * molecuilder/src/datacreator.cpp (modified) CreateDataFragment(): endline after datum in header Fri, 09 May 2008 12:49:46 GMT Frederik Heber [c84895] * molecuilder/src/defs.hpp (modified) ENERGYPERFRAGMENT without ".dat" Fri, 09 May 2008 12:49:30 GMT Frederik Heber [310b25] * molecuilder/src/parser.cpp (modified) some comments for where "F" and where "E" terms are created Thu, 08 May 2008 17:31:04 GMT Frederik Heber [a3ff7b2] * molecuilder/src/defs.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) molecule::CheckOrderAtSite() now interprets negative Orders as ... Thu, 08 May 2008 16:18:07 GMT Frederik Heber [461e93] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) molecule::CheckOrderAtSite() returns bool and used as threshold ... Thu, 08 May 2008 15:52:11 GMT Frederik Heber [d88597] * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new function molecule::CreateMappingLabelsToConfigSequence() creates ... Thu, 08 May 2008 15:39:36 GMT Frederik Heber [2b79c3] * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new function MoleculeLeafClass::TranslateIndicesToGlobalIDs() used in ... Thu, 08 May 2008 15:26:55 GMT Frederik Heber [169b24] * molecuilder/src/molecules.hpp (modified) new functions MoleculeLeafClass::AssignKeySetsToFragment() and ... Thu, 08 May 2008 15:25:00 GMT Frederik Heber [ea84ed] * molecuilder/src/molecules.cpp (modified) FragmentMolecule(): abstractized AssignKeySetsToFragments() and ... Thu, 08 May 2008 15:22:41 GMT Frederik Heber [84e88a] * molecuilder/src/moleculelist.cpp (modified) new function FillListOfLocalAtoms() checks whether List needs filling ... Thu, 08 May 2008 12:45:52 GMT Frederik Heber [08fd83] * molecuilder/src/molecules.cpp (modified) MoleculeLeafClass::FillRootStackForSubgraphs used to remove filling ... Thu, 08 May 2008 12:45:25 GMT Frederik Heber [7b80a5] * molecuilder/src/molecules.hpp (modified) new functions MoleculeLeafClass::Count() and ... Thu, 08 May 2008 12:41:47 GMT Frederik Heber [255d13] * molecuilder/src/moleculelist.cpp (modified) FillBondStructureFromReference: previous == NULL was bad idea, new ... Thu, 08 May 2008 12:04:42 GMT Frederik Heber [9c3496] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new function molecule::CheckOrderAtSite and ...