#
# ChangeLog for molecuilder/src/parser.cpp
#
# Generated by Trac 1.6
# Sep 9, 2025, 3:14:53 PM

Sat, 18 Oct 2008 14:06:51 GMT Frederik Heber <heber@…> [d87482]
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)

	Introduced new class HessianMatrix derived from MatrixContainer, ...


Mon, 18 Aug 2008 08:35:11 GMT Frederik Heber <heber@…> [7b67a3]
	* molecuilder/src/analyzer.cpp (modified)
	* molecuilder/src/helpers.cpp (modified)
	* molecuilder/src/joiner.cpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)

	Splitting MatrrixContainer::ParseMatrix in ParseMatrix

	ParseMatrix ...


Wed, 06 Aug 2008 08:37:04 GMT Frederik Heber <heber@…> [e6372f]
	* molecuilder/src/datacreator.cpp (modified)
	* molecuilder/src/parser.cpp (modified)

	The entries in the Header of ForceMatrix are now separated by tabs, ...


Thu, 24 Jul 2008 14:00:19 GMT Frederik Heber <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 <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 ...


Fri, 20 Jun 2008 08:08:13 GMT Frederik Heber <heber@…> [42bdb2]
	* molecuilder/src/parser.cpp (modified)

	MatrixContainer::ParseMatrix(): BUGFIX - line_s_.eof()

	Bug was ...


Sat, 07 Jun 2008 13:20:30 GMT Frederik Heber <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 ...


Fri, 23 May 2008 09:17:19 GMT Frederik Heber <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 11:18:11 GMT Frederik Heber <heber@…> [a6e314]
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)

	ParseMatrix(): char * to string, Contains() hat KeySetContainer:: ...


Fri, 09 May 2008 12:49:30 GMT Frederik Heber <heber@…> [310b25]
	* molecuilder/src/parser.cpp (modified)

	some comments for where "F" and where "E" terms are created


Thu, 08 May 2008 12:00:24 GMT Frederik Heber <heber@…> [7afa7e]
	* molecuilder/src/parser.cpp (modified)

	Matrix::ParseMatrix()L: comment makes it clearer at what fragment ...


Wed, 07 May 2008 13:35:09 GMT Frederik Heber <heber@…> [417bb5]
	* molecuilder/src/parser.cpp (modified)

	changed comments a bit


Tue, 06 May 2008 09:48:00 GMT Frederik Heber <heber@…> [48efc3]
	* molecuilder/src/parser.cpp (modified)

	MatrixContainer::MatrixContainer() debug message fixes only, ...


Mon, 05 May 2008 16:54:44 GMT Frederik Heber <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 <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 15:18:05 GMT Frederik Heber <heber@…> [cffff8]
	* molecuilder/src/parser.cpp (modified)

	~MatrixContainer(): Bugfix - Free if Matrix[MatrixCounter] would also ...


Fri, 02 May 2008 13:25:48 GMT Frederik Heber <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 ...


Mon, 28 Apr 2008 11:36:11 GMT Frederik Heber <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
 ...


Thu, 24 Apr 2008 17:03:14 GMT Frederik Heber <heber@…> [77da65]
	* molecuilder/src/helpers.hpp (modified)
	* molecuilder/src/molecules.hpp (modified)
	* molecuilder/src/parser.cpp (modified)
	* molecuilder/src/parser.hpp (modified)

	ADDHYDROGEN and HAVE_DEBUG fix: config.h was not yet included
 ...


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 ...