#
# ChangeLog for util
#
# Generated by Trac 1.6
# Dec 9, 2025, 4:52:27 AM

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 ...


Sat, 07 Jun 2008 13:16:19 GMT Frederik Heber <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, 31 May 2008 14:17:10 GMT Frederik Heber <heber@…> [9842d8]
	* util/configure.ac (modified)

	AC_SEARCH_LIBS is used to find the right blas in the following order: ...


Fri, 30 May 2008 14:25:02 GMT Frederik Heber <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 13:50:45 GMT Frederik Heber <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- ...


Mon, 26 May 2008 10:53:35 GMT Frederik Heber <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 10:51:30 GMT Frederik Heber <heber@…> [ccd028]
	* util/ReSequenceDX.pl.in (modified)

	if no options are given, prints usage() and exit


Sat, 24 May 2008 12:31:46 GMT Frederik Heber <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 <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 ...


Wed, 21 May 2008 13:42:05 GMT Frederik Heber <heber@…> [6c96f4]
	* util/VibrAlyzer.c (modified)

	lots of small changes

	-1 as either freq_start or freq_step lets ...


Fri, 16 May 2008 13:36:46 GMT Frederik Heber <heber@…> [e9c14d]
	* util/configure.ac (modified)

	PERL was missing in programs, needed for some scripts


Tue, 29 Apr 2008 06:56:55 GMT Frederik Heber <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 ...


Mon, 28 Apr 2008 07:15:59 GMT Frederik Heber <heber@…> [1f7265]
	* util/Makefile.am (modified)

	test.sh thrown out, as script is not needed anymore


Sun, 27 Apr 2008 13:05:46 GMT Frederik Heber <heber@…> [1ddebb]
	* molecuilder/tests/Makefile.am (added)
	* molecuilder/tests/atlocal.in (added)
	* molecuilder/tests/molecuilder.in (added)
	* molecuilder/tests/testsuite.at (added)
	* pcp/tests/Makefile.am (added)
	* pcp/tests/atlocal.in (added)
	* pcp/tests/pcp.in (added)
	* pcp/tests/testsuite.at (added)
	* util/tests/Makefile.am (added)
	* util/tests/atlocal.in (added)
	* util/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 <heber@…> [b5279f0]
	* molecuilder/Makefile.am (modified)
	* molecuilder/configure.ac (modified)
	* pcp/Makefile.am (modified)
	* pcp/configure.ac (modified)
	* util/Makefile.am (modified)
	* util/configure.ac (modified)

	Complete test kit (make check) for the three parts: pcp, molecuilder, ...


Thu, 24 Apr 2008 16:59:35 GMT Frederik Heber <heber@…> [bd7b85]
	* molecuilder/configure.ac (modified)
	* pcp/configure.ac (modified)
	* util/configure.ac (modified)

	AC_MSG_WARN if both optimization and debug present removed

	As ...


Thu, 24 Apr 2008 13:52:02 GMT Frederik Heber <heber@…> [da83f8]
	* Makefile.am (modified)
	* molecuilder/configure.ac (modified)
	* molecuilder/src/Makefile.am (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/molecules.cpp (modified)
	* pcp/Makefile.am (modified)
	* pcp/configure.ac (modified)
	* pcp/src/Makefile.am (modified)
	* pcp/src/Makefile.in (modified)
	* pcp/src/helpers.h (modified)
	* util/Makefile.am (modified)
	* util/configure.ac (modified)

	added --enable-optimization, thrown -g -O specifics out of ...


Thu, 24 Apr 2008 11:16:08 GMT Frederik Heber <heber@…> [464c6d]
	* util/Makefile.am (modified)
	* util/configure.ac (modified)
	* util/dynamicANOVA.sh.in (modified)

	script files have paths (for bin programs used inside) now written ...


Thu, 24 Apr 2008 11:14:27 GMT Frederik Heber <heber@…> [76b3dc]
	* pcp/src/perturbed.c (modified)
	* util/CreateFromXYZ.sh.in (moved)
	* util/dynamicANOVA.sh.in (moved)

	.csv files of linear response values are written on first level, ...


Wed, 23 Apr 2008 17:31:23 GMT Frederik Heber <heber@…> [5bef9d]
	* util/Makefile.am (modified)

	dynamicANOVA.sh added to scripts that are installed in bindir


Wed, 23 Apr 2008 15:22:44 GMT Frederik Heber <heber@…> [d52fb5]
	* util/dynamicANOVA.sh (added)

	dynamicANOVA script added

	script is from himalaya, where it ...


Wed, 23 Apr 2008 13:57:48 GMT Frederik Heber <heber@…> [77f1ae]
	* util/config2xyz.sh (modified)

	exit statement missing if command line options were missing

	"exit ...


Fri, 18 Apr 2008 11:26:42 GMT Frederik Heber <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 ...