#
# ChangeLog for util/src
#
# Generated by Trac 1.6
# Sep 25, 2025, 2:39:25 PM

Fri, 03 Jul 2009 14:24:16 GMT Frederik Heber <heber@…> [13088d]
	* util/src/CalculateDensity.sh.in (modified)
	* util/src/CalculateMass.sh.in (modified)

	Small changes in the scripts

	CalculateDensity: prefix was wrongly ...


Mon, 09 Feb 2009 17:24:10 GMT Frederik Heber <heber@…> [e08f45]
	* .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/ellipsoid.cpp (added)
	* molecuilder/src/ellipsoid.hpp (added)
	* molecuilder/src/graph.cpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/linkedcell.cpp (modified)
	* molecuilder/src/linkedcell.hpp (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)

	Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull
 ...


Fri, 06 Feb 2009 09:48:35 GMT Frederik Heber <heber@…> [fafb43]
	* util/src/NanoCreator.c (modified)

	Purely cosmetical changes


Sun, 19 Oct 2008 13:59:44 GMT Frederik Heber <heber@…> [c1fb07]
	* util/src/SortByRings.sh.in (modified)

	BUGFIX: SortbyRings now works with current script convertHessian.


Sun, 19 Oct 2008 13:59:40 GMT Frederik Heber <heber@…> [ae21a39]
	* util/src/AdaptiveANOVA.sh.in (modified)
	* util/src/CalculateDensity.sh.in (modified)
	* util/src/CalculateMass.sh.in (modified)
	* util/src/CreateFromXYZ.sh.in (modified)

	replaced absolute paths by @prefix@ and so on


Wed, 15 Oct 2008 17:09:27 GMT Frederik Heber <heber@…> [46cd68]
	* util/src/dynamicANOVA.sh.in (modified)

	There are never more processing groups than fragments.


Sun, 12 Oct 2008 16:02:25 GMT Frederik Heber <heber@…> [26f52a]
	* util/src/dynamicANOVA.sh.in (modified)

	local machines fil contains now one "localhost" line per found ...


Tue, 09 Sep 2008 07:10:42 GMT Frederik Heber <heber@…> [03c204]
	* util/src/Nanotubes.pl.in (added)
	* util/src/ReSequenceDX.pl.in (added)

	Two perl script files that were forgotten to add


Fri, 29 Aug 2008 10:41:35 GMT Frederik Heber <heber@…> [b562aa]
	* util/src/dynamicANOVA.sh.in (modified)

	rewritten MultiRunSim to allow for minimum of rsh calls

	MultiRunSim ...


Mon, 18 Aug 2008 12:08:41 GMT Frederik Heber <heber@…> [7d6f65]
	* util/src/AdaptiveANOVA.sh.in (modified)
	* util/src/dynamicANOVA.sh.in (modified)

	replaced inlined 'script' by the function itself to avoid path
	confusions


Mon, 18 Aug 2008 11:41:35 GMT Frederik Heber <heber@…> [2b19bb]
	* util/src/AdaptiveANOVA.sh.in (modified)

	chmod'ed the file to executable


Mon, 18 Aug 2008 11:40:06 GMT Frederik Heber <heber@…> [bad406]
	* util/configure.ac (modified)
	* util/src/CalculateDensity.sh.in (moved)
	* util/src/CalculateMass.sh.in (moved)
	* util/src/CreateFromXYZ.sh.in (added)
	* util/src/average_result.sh.in (moved)
	* util/src/config2xyz.sh.in (moved)
	* util/src/convert2old.sh.in (moved)
	* util/src/convertpdb.sh.in (moved)
	* util/src/dynamicANOVA.sh.in (added)
	* util/src/gather_all_results.sh.in (moved)
	* util/src/gather_averaged_results.sh.in (moved)
	* util/src/gather_result.sh.in (moved)
	* util/src/grep_shielding.sh.in (moved)
	* util/src/meas2pdb.sh.in (moved)

	renamed all shell files to sh.in, replaced /bin/sh by @SHELL@ and ...


Mon, 18 Aug 2008 08:24:49 GMT Frederik Heber <heber@…> [dc89d1]
	* util/configure.ac (modified)
	* util/src/AdaptiveANOVA.sh.in (added)
	* util/src/Makefile.am (modified)
	* util/src/SortByRings.sh.in (added)

	new script files and check in configure for these scripts, including ...


Tue, 08 Jul 2008 13:10:50 GMT Frederik Heber <heber@…> [0ab37b]
	* util/configure.ac (modified)
	* util/src/Makefile.am (modified)

	new helper BOSSMatcher compares config files against results to check ...


Tue, 08 Jul 2008 13:10:17 GMT Frederik Heber <heber@…> [74baec]
	* pcp/src/myfft.c (modified)
	* util/src/BOSSMatcher.pl.in (added)

	fft_3d_create_plan: small BUGFIX - local_data was free'd twice and ...


Sun, 22 Jun 2008 13:27:47 GMT Frederik Heber <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


Sun, 22 Jun 2008 13:27:11 GMT Frederik Heber <heber@…> [73bc6b]
	* util/src/NanoCreator.c (modified)

	printing 'final torus radius' on last message to be distinguishable ...


Sun, 22 Jun 2008 09:57:06 GMT Frederik Heber <heber@…> [bd3839]
	* util/src/NanoCreator.c (modified)

	increase epsilons for finding integer factor a bit and added check ...


Sat, 21 Jun 2008 20:18:51 GMT Frederik Heber <heber@…> [e2f3fde]
	* util/src/NanoCreator.c (modified)

	Finally, NanoCreator is working correctly!

	Sheet has correct ...


Fri, 20 Jun 2008 17:55:00 GMT Frederik Heber <heber@…> [1b192d]
	* util/src/NanoCreator.c (modified)

	Newest tries to get NanoCreator finally working for all chiral ...


Fri, 13 Jun 2008 14:26:50 GMT Frederik Heber <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 09:18:03 GMT Frederik Heber <heber@…> [41c2f1]
	* util/src/CalculateDensity.sh (added)
	* util/src/CalculateMass.sh (added)
	* util/src/Makefile.am (modified)

	Two new shell scripts to calculate mass (with elements.db) and the ...


Sat, 07 Jun 2008 13:18:03 GMT Frederik Heber <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 ...