# # ChangeLog for / # # Generated by Trac 1.4.4 # Jan 16, 2025, 4:47:32 AM 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 12:31:38 GMT Frederik Heber [260934] * src/builder.cpp (modified) Velocities were not correctly handled, also not in fragments 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 07:55:11 GMT Frederik Heber [1fa5b7] * tests/testsuite.at (modified) config file is again first argument and implemented test of ... Tue, 29 Apr 2008 07:45:23 GMT Frederik Heber [4885953] * src/builder.cpp (modified) * src/defs.hpp (modified) changed config file to first argument again and standard config name ... Tue, 29 Apr 2008 07:41:20 GMT Frederik Heber [04980c] * src/config.cpp (modified) bugfix: configpath and -name are not set to empty string. Tue, 29 Apr 2008 07:16:32 GMT Frederik Heber [6590bee] * src/builder.cpp (modified) bugfix in main: without arguments, code would crash due to access of ... Tue, 29 Apr 2008 07:06:18 GMT Frederik Heber [3c1dfb] * tests/testsuite.at (modified) Full test for fragmentation procedure with readin of the adjacency ... 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 ... Tue, 29 Apr 2008 06:57:59 GMT Frederik Heber [2910e0] * src/builder.cpp (modified) Comply with test again: help and version command options exit at once ... Tue, 29 Apr 2008 06:30:38 GMT Frederik Heber [5b15ab] * src/builder.cpp (modified) * src/config.cpp (modified) * src/molecules.hpp (modified) config::Load..() now get filename instead of pointer to file, bugfix ... 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 ... Mon, 28 Apr 2008 09:18:10 GMT Frederik Heber [08f1a0] * src/analyzer.cpp (modified) main(): thrown out unused stringstreams prefix and line Mon, 28 Apr 2008 07:16:42 GMT Frederik Heber [a8aac8d] * src/moleculelist.cpp (modified) OutputConfigForListOfFragments(): various ofstream gathered into a ... Sun, 27 Apr 2008 13:05:46 GMT Frederik Heber [f3cba6] * tests/Makefile.am (added) * tests/atlocal.in (added) * tests/molecuilder.in (added) * tests/testsuite.at (added) forgot to commit the actual autotest files listed during last commit, ... Sun, 27 Apr 2008 13:04:01 GMT Frederik Heber [0ca39c] * Makefile.am (modified) * configure.ac (modified) Complete test kit (make check) for the three parts: pcp, molecuilder, ... 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 ... Sun, 27 Apr 2008 12:59:40 GMT Frederik Heber [206887] * src/molecules.hpp (modified) Load/StorePeriodentafel(): filename as parameter, if NULL default ... Sun, 27 Apr 2008 12:59:18 GMT Frederik Heber [73f80e] * src/builder.cpp (modified) new elementsdb-switch and command line options parsing parts moved ... Sun, 27 Apr 2008 12:53:53 GMT Frederik Heber [cf959d] * src/periodentafel.cpp (modified) Load/StorePeriodentafel(): filename as parameter, if NULL default ... Fri, 25 Apr 2008 13:54:51 GMT Frederik Heber [dbe929] * src/builder.cpp (modified) Huge rewrite of initial command line parsing config file argument ... Fri, 25 Apr 2008 13:52:38 GMT Frederik Heber [7151c4] * src/defs.hpp (modified) added VERSIONSTRING Fri, 25 Apr 2008 13:52:05 GMT Frederik Heber [267e95] * src/periodentafel.cpp (modified) LoadPeriodentafel(): no more outputs of parsed elements Fri, 25 Apr 2008 10:29:18 GMT Frederik Heber [13aab9] * configure.ac (modified) normal blas (e.g. prefered gotoblas) instead of gslcblas is used in ... Thu, 24 Apr 2008 17:03:14 GMT Frederik Heber [6dea43] * src/helpers.hpp (modified) * src/molecules.hpp (modified) * src/parser.cpp (modified) * src/parser.hpp (modified) ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included ... 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 16:59:35 GMT Frederik Heber [2cab01c] * configure.ac (modified) AC_MSG_WARN if both optimization and debug present removed As ... 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 ...