# # ChangeLog for / # # Generated by Trac 1.6 # Dec 7, 2025, 2:53:09 PM 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 13:19:35 GMT Frederik Heber [a1c448] * pcp/Makefile.am (modified) removed some old EXTRA_DIST remnants which actually belonged to util ... Sat, 07 Jun 2008 13:18:03 GMT Frederik Heber [1f4209] * util/BOSSEvaluate.pl.in (deleted) * util/CreateFromXYZ.sh.in (deleted) * util/Makefile.am (modified) * util/Nanotubes.pl.in (deleted) * util/ReSequenceDX.pl.in (deleted) * util/dynamicANOVA.sh.in (deleted) * util/src/CreateGaAs.c (moved) * util/src/CreateH2.c (moved) * util/src/GetPdb.c (moved) * util/src/Makefile.am (added) * util/src/NanoCreator.c (moved) * util/src/NanoCreator.h (moved) * util/src/ReadSrcIon.c (moved) * util/src/VibrAlyzer.c (moved) * util/src/average.cpp (moved) * util/src/average_result.sh (moved) * util/src/config2xyz.sh (moved) * util/src/convert2old.sh (moved) * util/src/convertpdb.sh (moved) * util/src/diagonalize.c (moved) * util/src/gather_all_results.sh (moved) * util/src/gather_averaged_results.sh (moved) * util/src/gather_result.sh (moved) * util/src/grep_shielding.sh (moved) * util/src/meas2pdb.sh (moved) * util/src/mergesort.c (moved) * util/src/mergesort.h (moved) * util/src/stochastik.cpp (moved) util now has a src dir too which was necessary due to Makefile.am ... 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- ... Sat, 07 Jun 2008 13:13:29 GMT Frederik Heber [79290f] * pcp/src/data.h (modified) * 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/wannier.c (modified) * pcp/src/wannier.h (modified) config.h is included in each and every file. After trying to compile ... Tue, 03 Jun 2008 12:32:53 GMT Frederik Heber [a97897] * m4/acx_compilerflags.m4 (added) new macro to set warning, debugging and optimization flags 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 Mon, 02 Jun 2008 10:28:05 GMT Frederik Heber [5a0f8e] * pcp/README (modified) * pcp/configure.ac (modified) LIBS instead of MPILIBS is the place where something like "-lmpich" ... Sat, 31 May 2008 14:17:10 GMT Frederik Heber [9842d8] * util/configure.ac (modified) AC_SEARCH_LIBS is used to find the right blas in the following order: ... 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 14:25:02 GMT Frederik Heber [0fe2ca] * util/average.cpp (modified) * util/stochastik.cpp (modified) atoi() and atof() were replaced by stringstream construct (g++-4.3.0 ... Fri, 30 May 2008 14:12:20 GMT Frederik Heber [f7d12e] * pcp/README (modified) some more on the helpfulness of command line variables such as CC or ... Fri, 30 May 2008 13:52:26 GMT Frederik Heber [724819] * pcp/src/wannier.c (modified) incount in MPI_Pack_size() is not unsigned int as stated in the ... 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 10:44:15 GMT Frederik Heber [ae0078] * pcp/src/run.c (modified) CalculateMD(): extra CalculateForce() only done in DoPerturbation case 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 09:06:35 GMT Frederik Heber [6df7db] * pcp/src/run.c (modified) StructOpts and Perturbation can now be combined, parsed src densities ... Fri, 30 May 2008 09:04:37 GMT Frederik Heber [08e223] * pcp/src/data.h (modified) * pcp/src/wannier.c (modified) * pcp/src/wannier.h (modified) ChangeWannierCentres can now be called from outside ComputeMLWF() ... 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 10:53:35 GMT Frederik Heber [71dc4e] * util/Makefile.am (modified) * util/configure.ac (modified) * util/diagonalize.c (added) new tiny program diagonalize prints eigenvalues&-vectors of 3x3 ... 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 ... Mon, 26 May 2008 10:51:30 GMT Frederik Heber [ccd028] * util/ReSequenceDX.pl.in (modified) if no options are given, prints usage() and exit Sat, 24 May 2008 12:47:21 GMT Frederik Heber [d6f7f3] * pcp/src/data.h (modified) * pcp/src/init.c (modified) * pcp/src/opt.c (modified) * pcp/src/output.c (modified) * pcp/src/perturbed.c (modified) * pcp/src/run.c (modified) CallOptions#ReadSrcFile is now enumerated ParseSrcDensities This is ... Sat, 24 May 2008 12:46:25 GMT Frederik Heber [cd028d] * pcp/src/mymath.h (modified) There wer two tpow declarations, this one removed. Sat, 24 May 2008 12:46:00 GMT Frederik Heber [35051f] * pcp/src/gramsch.c (modified) corrected re-orthogonalization. Re-Ortho would never stop, as the ... Sat, 24 May 2008 12:32:32 GMT Frederik Heber [2f6525] * pcp/configure.ac (modified) * pcp/m4/acx_mpi.m4 (modified) new MPI autoconf macro installed and changed lines in configure.ac ... 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 09:19:57 GMT Frederik Heber [6145aa7] * pcp/src/Makefile.am (modified) * pcp/src/Makefile.in (deleted) * util/Makefile.am (modified) removed CFLAGS as they were heavily architecture dependent and should ... 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 13:42:05 GMT Frederik Heber [6c96f4] * util/VibrAlyzer.c (modified) lots of small changes -1 as either freq_start or freq_step lets ... 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 13:36:46 GMT Frederik Heber [e9c14d] * util/configure.ac (modified) PERL was missing in programs, needed for some scripts 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 ... Thu, 08 May 2008 12:02:43 GMT Frederik Heber [b8eb3a] * molecuilder/src/moleculelist.cpp (modified) new function MoleculeLeafClass::FillBondStructureFromReference that ... Thu, 08 May 2008 12:01:42 GMT Frederik Heber [c901e3] * molecuilder/src/helpers.hpp (modified) new function CreateFatherLookupTable Creates a lookup table for ... Thu, 08 May 2008 12:00:24 GMT Frederik Heber [7afa7e] * molecuilder/src/parser.cpp (modified) Matrix::ParseMatrix()L: comment makes it clearer at what fragment ... Wed, 07 May 2008 14:46:33 GMT Frederik Heber [a01955] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) rewritten CyclicStructureAnalysis(): uses DFS spanning tree and ... Wed, 07 May 2008 13:38:13 GMT Frederik Heber [d50d2a] * molecuilder/src/Makefile.am (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/stackclass.hpp (added) AtomStackClass -> template StackClass change in new ... Wed, 07 May 2008 13:35:09 GMT Frederik Heber [417bb5] * molecuilder/src/parser.cpp (modified) changed comments a bit Tue, 06 May 2008 09:48:00 GMT Frederik Heber [48efc3] * molecuilder/src/parser.cpp (modified) MatrixContainer::MatrixContainer() debug message fixes only, ... Tue, 06 May 2008 09:45:31 GMT Frederik Heber [0e8321] * molecuilder/src/molecules.cpp (modified) KeySetFile is stored without an additional last tab on each line Mon, 05 May 2008 16:54:44 GMT Frederik Heber [8449ed] * molecuilder/src/parser.cpp (modified) joiner crashed due to incorrect destructing of MatrixContainer, ... Mon, 05 May 2008 16:19:05 GMT Frederik Heber [115bf4] * molecuilder/src/analyzer.cpp (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) ForcesFile and TEFactors are _needed_, reincorporated. ... Fri, 02 May 2008 15:18:27 GMT Frederik Heber [38fc0d] * molecuilder/src/helpers.cpp (modified) Free(): only set to NULL if it was free'd otherwise it is already Fri, 02 May 2008 15:18:05 GMT Frederik Heber [cffff8] * molecuilder/src/parser.cpp (modified) ~MatrixContainer(): Bugfix - Free if Matrix[MatrixCounter] would also ... Fri, 02 May 2008 13:35:10 GMT Frederik Heber [30fda2] * molecuilder/src/molecules.cpp (modified) commenting in header changed for the four main functions that ... Fri, 02 May 2008 13:25:48 GMT Frederik Heber [c75363] * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/builder.cpp (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/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 [e936b3] * molecuilder/src/builder.cpp (modified) Velocities were not correctly handled, also not in fragments First ... 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 ... Tue, 29 Apr 2008 07:55:34 GMT Frederik Heber [307fd1] * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) Store/CheckAdj...() now also incorporate bond order to check against. Tue, 29 Apr 2008 07:55:11 GMT Frederik Heber [16b0c8] * molecuilder/tests/testsuite.at (modified) config file is again first argument and implemented test of ... Tue, 29 Apr 2008 07:45:23 GMT Frederik Heber [9bd230] * molecuilder/src/builder.cpp (modified) * molecuilder/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 [7e2c5c] * molecuilder/src/config.cpp (modified) bugfix: configpath and -name are not set to empty string. Tue, 29 Apr 2008 07:16:32 GMT Frederik Heber [584691] * molecuilder/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 [2456db] * molecuilder/tests/testsuite.at (modified) Full test for fragmentation procedure with readin of the adjacency ... Tue, 29 Apr 2008 07:04:59 GMT Frederik Heber [7b1cea] * molecuilder/src/config.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) configname is also stored in config structure, GetDefaultPath by ... Tue, 29 Apr 2008 06:57:59 GMT Frederik Heber [36b128] * molecuilder/src/builder.cpp (modified) Comply with test again: help and version command options exit at once ... Tue, 29 Apr 2008 06:56:55 GMT Frederik Heber [dac5c5] * util/configure.ac (modified) * util/tests/NanoCreator.in (added) * util/tests/testsuite.at (modified) added small test for NanoCreator make clean install check reported ... Tue, 29 Apr 2008 06:30:38 GMT Frederik Heber [f5306f] * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/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 [661288] * molecuilder/src/molecules.cpp (modified) * molecuilder/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 [e565a8] * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) removed some output lines (commented-out) mostly in ...