# # ChangeLog for molecuilder/src/defs.hpp # # Generated by Trac 1.6 # Sep 22, 2025, 11:55:04 AM Wed, 16 Dec 2009 12:30:16 GMT Frederik Heber [7cb300] * molecuilder/src/Menu/MenuItem.cpp (modified) * molecuilder/src/Menu/MenuItem.hpp (modified) * molecuilder/src/Menu/SeperatorItem.cpp (modified) * molecuilder/src/Menu/SeperatorItem.hpp (modified) * molecuilder/src/Menu/SubMenuItem.cpp (modified) * molecuilder/src/Menu/SubMenuItem.hpp (modified) * molecuilder/src/Menu/TextMenu.cpp (modified) * molecuilder/src/Menu/TextMenu.hpp (modified) * molecuilder/src/defs.hpp (modified) Changed formating of menus and added protection to keep MenuItems ... Mon, 21 Sep 2009 11:48:42 GMT Saskia Metzler [390a2b] * molecuilder/src/Makefile.am (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/memoryallocator.hpp (added) * molecuilder/src/memoryallocatorunittest.cpp (added) * molecuilder/src/memoryallocatorunittest.hpp (added) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/tesselation.cpp (modified) * molecuilder/src/vector.cpp (modified) Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free ... Thu, 23 Jul 2009 11:23:59 GMT Frederik Heber [3b470f] * .gitignore (modified) * Makefile.am (modified) * molecuilder/src/Makefile.am (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/datacreator.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) * pcp/Makefile.am (modified) * util/src/average.cpp (modified) Merge branch 'Thermostat' Conflicts: .gitignore ... Mon, 29 Dec 2008 21:46:58 GMT Frederik Heber [848729] * .gitignore (modified) * ChangeLog (modified) * Makefile.am (modified) * configure.ac (modified) * m4/ac_doxygen.m4 (modified) * m4/acx_compilerflags.m4 (modified) * molecuilder/ChangeLog (modified) * molecuilder/Makefile.am (modified) * molecuilder/configure.ac (modified) * molecuilder/doc/Doxyfile (modified) * molecuilder/doc/Makefile.am (modified) * molecuilder/m4/ac_doxygen.m4 (modified) * molecuilder/m4/acx_compilerflags.m4 (modified) * molecuilder/src/.#border.cpp (deleted) * molecuilder/src/.#molecules.hpp (deleted) * molecuilder/src/Hbondangle.db (modified) * molecuilder/src/Hbonddistance.db (modified) * molecuilder/src/Makefile.am (modified) * molecuilder/src/analyzer.cpp (modified) * molecuilder/src/atom.cpp (modified) * molecuilder/src/bond.cpp (modified) * molecuilder/src/boundary.cpp (modified) * molecuilder/src/boundary.hpp (modified) * molecuilder/src/builder.cpp (modified) * molecuilder/src/config.cpp (modified) * molecuilder/src/datacreator.cpp (modified) * molecuilder/src/datacreator.hpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/element.cpp (modified) * molecuilder/src/elements.db (modified) * molecuilder/src/graph.cpp (modified) * molecuilder/src/helpers.cpp (modified) * molecuilder/src/helpers.hpp (modified) * molecuilder/src/joiner.cpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) * molecuilder/src/orbitals.db (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) * molecuilder/src/periodentafel.hpp (modified) * molecuilder/src/stackclass.hpp (modified) * molecuilder/src/valence.db (modified) * molecuilder/src/vector.cpp (modified) * molecuilder/src/vector.hpp (modified) * molecuilder/src/verbose.cpp (modified) * molecuilder/tests/Makefile.am (modified) * molecuilder/tests/atlocal.in (modified) * molecuilder/tests/molecuilder.in (modified) * molecuilder/tests/testsuite.at (modified) * pcp/ChangeLog (modified) * pcp/Makefile.am (modified) * pcp/configure.ac (modified) * pcp/doc/Doxyfile (modified) * pcp/doc/Makefile.am (modified) * pcp/m4/ac_doxygen.m4 (modified) * pcp/m4/acx_compilerflags.m4 (modified) * pcp/m4/acx_mpi.m4 (modified) * pcp/pseudopot/pseudo.01 (modified) * pcp/pseudopot/pseudo.02 (modified) * pcp/pseudopot/pseudo.03 (modified) * pcp/pseudopot/pseudo.04 (modified) * pcp/pseudopot/pseudo.05 (modified) * pcp/pseudopot/pseudo.06 (modified) * pcp/pseudopot/pseudo.07 (modified) * pcp/pseudopot/pseudo.08 (modified) * pcp/pseudopot/pseudo.09 (modified) * pcp/pseudopot/pseudo.10 (modified) * pcp/pseudopot/pseudo.11 (modified) * pcp/pseudopot/pseudo.12 (modified) * pcp/pseudopot/pseudo.13 (modified) * pcp/pseudopot/pseudo.14 (modified) * pcp/pseudopot/pseudo.15 (modified) * pcp/pseudopot/pseudo.16 (modified) * pcp/pseudopot/pseudo.17 (modified) * pcp/pseudopot/pseudo.18 (modified) * pcp/pseudopot/pseudo.19 (modified) * pcp/pseudopot/pseudo.20 (modified) * pcp/pseudopot/pseudo.21 (modified) * pcp/pseudopot/pseudo.22 (modified) * pcp/pseudopot/pseudo.23 (modified) * pcp/pseudopot/pseudo.24 (modified) * pcp/pseudopot/pseudo.25 (modified) * pcp/pseudopot/pseudo.26 (modified) * pcp/pseudopot/pseudo.27 (modified) * pcp/pseudopot/pseudo.28 (modified) * pcp/pseudopot/pseudo.29 (modified) * pcp/pseudopot/pseudo.30 (modified) * pcp/pseudopot/pseudo.31 (modified) * pcp/pseudopot/pseudo.32 (modified) * pcp/pseudopot/pseudo.33 (modified) * pcp/pseudopot/pseudo.34 (modified) * pcp/pseudopot/pseudo.35 (modified) * pcp/pseudopot/pseudo.36 (modified) * pcp/pseudopot/pseudo.37 (modified) * pcp/pseudopot/pseudo.38 (modified) * pcp/pseudopot/pseudo.39 (modified) * pcp/pseudopot/pseudo.40 (modified) * pcp/pseudopot/pseudo.41 (modified) * pcp/pseudopot/pseudo.42 (modified) * pcp/pseudopot/pseudo.43 (modified) * pcp/pseudopot/pseudo.44 (modified) * pcp/pseudopot/pseudo.45 (modified) * pcp/pseudopot/pseudo.46 (modified) * pcp/pseudopot/pseudo.47 (modified) * pcp/pseudopot/pseudo.48 (modified) * pcp/pseudopot/pseudo.49 (modified) * pcp/pseudopot/pseudo.50 (modified) * pcp/pseudopot/pseudo.51 (modified) * pcp/pseudopot/pseudo.52 (modified) * pcp/pseudopot/pseudo.53 (modified) * pcp/pseudopot/pseudo.54 (modified) * pcp/pseudopot/pseudo.55 (modified) * pcp/pseudopot/pseudo.56 (modified) * pcp/pseudopot/pseudo.72 (modified) * pcp/pseudopot/pseudo.73 (modified) * pcp/pseudopot/pseudo.74 (modified) * pcp/pseudopot/pseudo.75 (modified) * pcp/pseudopot/pseudo.76 (modified) * pcp/pseudopot/pseudo.77 (modified) * pcp/pseudopot/pseudo.78 (modified) * pcp/pseudopot/pseudo.79 (modified) * pcp/pseudopot/pseudo.80 (modified) * pcp/src/Makefile.am (modified) * 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/test.c (modified) * pcp/src/wannier.c (modified) * pcp/src/wannier.h (modified) * pcp/tests/Makefile.am (modified) * pcp/tests/atlocal.in (modified) * pcp/tests/pcp.in (modified) * pcp/tests/testsuite.at (modified) * util/ChangeLog (modified) * util/Makefile.am (modified) * util/configure.ac (modified) * util/doc/Doxyfile (modified) * util/doc/Makefile.am (modified) * util/m4/ac_doxygen.m4 (modified) * util/m4/acx_compilerflags.m4 (modified) * util/specvisual.cfg (modified) * util/specvisual.net (modified) * util/specvisualOnly.net (modified) * util/src/CreateGaAs.c (modified) * util/src/CreateH2.c (modified) * util/src/GetPdb.c (modified) * util/src/Makefile.am (modified) * util/src/NanoCreator.c (modified) * util/src/NanoCreator.h (modified) * util/src/ReadSrcIon.c (modified) * util/src/VibrAlyzer.c (modified) * util/src/average.cpp (modified) * util/src/diagonalize.c (modified) * util/src/mergesort.c (modified) * util/src/mergesort.h (modified) * util/src/stochastik.cpp (modified) * util/suffix (modified) * util/tests/Makefile.am (modified) * util/tests/NanoCreator.in (modified) * util/tests/atlocal.in (modified) * util/tests/testsuite.at (modified) * util/visual.cfg (modified) * util/visual.net (modified) * util/visualOnly.net (modified) Just a temporary commit Thu, 25 Sep 2008 17:57:02 GMT Frederik Heber [c49678] * molecuilder/src/defs.hpp (modified) Lots of conversion factors for various units Were taken from PCP defs.h Tue, 09 Sep 2008 08:37:07 GMT Frederik Heber [79cd79] * molecuilder/src/builder.cpp (modified) * molecuilder/src/defs.hpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/molecules.hpp (modified) new function: molecule::OutputTemperatureFromTrajectories() stores ... 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) ... 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 ... 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 ... 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 ... Fri, 09 May 2008 12:49:46 GMT Frederik Heber [c84895] * molecuilder/src/defs.hpp (modified) ENERGYPERFRAGMENT without ".dat" 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 ... 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 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 12:19:51 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 07:45:23 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 ... Mon, 28 Apr 2008 11:36:11 GMT Frederik Heber [d982bb] * molecuilder/src/defs.hpp (modified) * molecuilder/src/moleculelist.cpp (modified) * molecuilder/src/molecules.cpp (modified) * molecuilder/src/parser.cpp (modified) * molecuilder/src/parser.hpp (modified) * molecuilder/src/periodentafel.cpp (modified) All filenames (const char *) have been transferred to defs.hpp ... Fri, 25 Apr 2008 13:52:38 GMT Frederik Heber [370060] * molecuilder/src/defs.hpp (modified) added VERSIONSTRING Fri, 18 Apr 2008 11:26:42 GMT Frederik Heber [a0bcf1] * AUTHORS (added) * COPYING (added) * ChangeLog (added) * Makefile.am (added) * NEWS (added) * README (added) * autogen.sh (added) * configure.ac (added) * molecuilder/AUTHORS (added) * molecuilder/ChangeLog (added) * molecuilder/Makefile.am (added) * molecuilder/NEWS (added) * molecuilder/README (added) * molecuilder/autogen.sh (added) * molecuilder/configure.ac (added) * molecuilder/doc/Doxyfile (added) * molecuilder/doc/Makefile.am (added) * molecuilder/m4/ac_doxygen.m4 (added) * molecuilder/src/Hbondangle.db (added) * molecuilder/src/Hbonddistance.db (added) * molecuilder/src/Makefile.am (added) * molecuilder/src/analyzer.cpp (added) * molecuilder/src/atom.cpp (added) * molecuilder/src/bond.cpp (added) * molecuilder/src/builder.cpp (added) * molecuilder/src/config.cpp (added) * molecuilder/src/datacreator.cpp (added) * molecuilder/src/datacreator.hpp (added) * molecuilder/src/defs.hpp (added) * molecuilder/src/element.cpp (added) * molecuilder/src/elements.db (added) * molecuilder/src/graph.cpp (added) * molecuilder/src/helpers.cpp (added) * molecuilder/src/helpers.hpp (added) * molecuilder/src/joiner.cpp (added) * molecuilder/src/moleculelist.cpp (added) * molecuilder/src/molecules.cpp (added) * molecuilder/src/molecules.hpp (added) * molecuilder/src/orbitals.db (added) * molecuilder/src/parser.cpp (added) * molecuilder/src/parser.hpp (added) * molecuilder/src/periodentafel.cpp (added) * molecuilder/src/valence.db (added) * molecuilder/src/vector.cpp (added) * molecuilder/src/verbose.cpp (added) * pcp/AUTHORS (added) * pcp/CHANGES (added) * pcp/ChangeLog (added) * pcp/Makefile.am (added) * pcp/NEWS (added) * pcp/README (added) * pcp/autogen.sh (added) * pcp/configure.ac (added) * pcp/doc/Doxyfile (added) * pcp/doc/Makefile.am (added) * pcp/m4/ac_doxygen.m4 (added) * pcp/m4/acx_mpi.m4 (added) * pcp/src/Makefile.am (added) * pcp/src/Makefile.in (added) * pcp/src/data.h (added) * pcp/src/defs.h (added) * pcp/src/density.c (added) * pcp/src/density.h (added) * pcp/src/energy.c (added) * pcp/src/energy.h (added) * pcp/src/errors.c (added) * pcp/src/errors.h (added) * pcp/src/excor.c (added) * pcp/src/excor.h (added) * pcp/src/grad.c (added) * pcp/src/grad.h (added) * pcp/src/gramsch.c (added) * pcp/src/gramsch.h (added) * pcp/src/helpers.c (added) * pcp/src/helpers.h (added) * pcp/src/init.c (added) * pcp/src/init.h (added) * pcp/src/ions.c (added) * pcp/src/ions.h (added) * pcp/src/mergesort2.c (added) * pcp/src/mergesort2.h (added) * pcp/src/myfft.c (added) * pcp/src/myfft.h (added) * pcp/src/mymath.c (added) * pcp/src/mymath.h (added) * pcp/src/opt.c (added) * pcp/src/opt.h (added) * pcp/src/output.c (added) * pcp/src/output.h (added) * pcp/src/parsetest.c (added) * pcp/src/pcp.c (added) * pcp/src/pcp.h (added) * pcp/src/pdbformat.c (added) * pcp/src/pdbformat.h (added) * pcp/src/perturbed.c (added) * pcp/src/perturbed.h (added) * pcp/src/pseudo.c (added) * pcp/src/pseudo.h (added) * pcp/src/riemann.c (added) * pcp/src/riemann.h (added) * pcp/src/run.c (added) * pcp/src/run.h (added) * pcp/src/test.c (added) * pcp/src/wannier.c (added) * pcp/src/wannier.h (added) * util/AUTHORS (added) * util/BOSSEvaluate.pl.in (added) * util/ChangeLog (added) * util/CreateFromXYZ.sh (added) * util/CreateGaAs.c (added) * util/CreateH2.c (added) * util/GetPdb.c (added) * util/Makefile.am (added) * util/NEWS (added) * util/NanoCreator.c (added) * util/NanoCreator.h (added) * util/Nanotubes.pl.in (added) * util/README (added) * util/ReSequenceDX.pl.in (added) * util/ReadSrcIon.c (added) * util/VibrAlyzer.c (added) * util/autogen.sh (added) * util/average.cpp (added) * util/average_result.sh (added) * util/compile (added) * util/config2xyz.sh (added) * util/configure.ac (added) * util/convert2old.sh (added) * util/convertpdb.sh (added) * util/depcomp (added) * util/doc/Doxyfile (added) * util/doc/Makefile.am (added) * util/gather_all_results.sh (added) * util/gather_averaged_results.sh (added) * util/gather_result.sh (added) * util/grep_shielding.sh (added) * util/install-sh (added) * util/m4/ac_doxygen.m4 (added) * util/meas2pdb.sh (added) * util/mergesort.c (added) * util/mergesort.h (added) * util/specvisual.cfg (added) * util/specvisual.net (added) * util/specvisualOnly.net (added) * util/stochastik.cpp (added) * util/suffix (added) * util/visual.cfg (added) * util/visual.net (added) * util/visualOnly.net (added) -initial commit -Minimum set of files needed from ESPACK SVN ...