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Viewing changes to test/unitcell.txt

Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2006-05-14 19:46:01 UTC
mfrom: (1.1.2 upstream)
Revision ID: james.westby@ubuntu.com-20060514194601-h3j1wovvc42cigxl

Tags: 2.0.1-1

http://bugs.debian.org/341628

* New upstream release. (Closes: #341628)
* debian/patches/04_zipstream_fix.diff: Removed, applied upstream.
* debian/rules (DEB_MAKE_CHECK_TARGET): Readded.

files added:
INSTALL.Windows

data

data/Makefile.am

data/Makefile.in

data/SMARTS_InteLigand.txt

data/aromatic.h

data/aromatic.txt

data/atomtyp.h

data/atomtyp.txt

data/bin2hex.pl

data/bondtyp.h

data/bondtyp.txt

data/element.h

data/element.txt

data/isotope-small.txt

data/isotope.h

data/isotope.txt

data/patterns.txt

data/phmodel.txt

data/phmodeldata.h

data/resdata.h

data/resdata.txt

data/torlib.h

data/torlib.txt

data/types.h

data/types.txt

debian/libopenbabel1.install

doc/Doxyfile-man

doc/OBTwoMigration.html

doc/babel.html

doc/obchiral.1

doc/obchiral.html

doc/obfit.1

doc/obfit.html

doc/obgrep.1

doc/obgrep.html

doc/obprop.1

doc/obprop.html

doc/obrotate.1

doc/obrotate.html

openbabel-2.0.pc.in

scripts

scripts/Makefile.am

scripts/Makefile.in

scripts/openbabel.i

scripts/perl

scripts/perl/COPYING

scripts/perl/Changes

scripts/perl/MANIFEST

scripts/perl/META.yml

scripts/perl/Makefile.PL

scripts/perl/OpenBabel.pm

scripts/perl/README

scripts/perl/examples

scripts/perl/examples/example.pl

scripts/perl/openbabel_perl.cpp

scripts/perl/t

scripts/perl/t/atom.t

scripts/perl/t/bond.t

scripts/perl/t/conversion.t

scripts/perl/t/data.t

scripts/perl/t/format.t

scripts/perl/t/internalcoord.t

scripts/perl/t/mol.t

scripts/perl/t/residue.t

scripts/python

scripts/python/Examples.html

scripts/python/MANIFEST

scripts/python/README

scripts/python/examples.py

scripts/python/openbabel.py

scripts/python/openbabel_python.cpp

scripts/python/setup.py

scripts/python/temp.mdl

src/bondtyper.cpp

src/config.h.in

src/dlhandler.h

src/dlhandler_unix.cpp

src/dlhandler_win32.cpp

src/fingerprint.cpp

src/fingerprint.h

src/fingerprints

src/fingerprints/Makefile.am

src/fingerprints/Makefile.in

src/fingerprints/finger2.cpp

src/fingerprints/finger3.cpp

src/formats

src/formats/APIInterface.cpp

src/formats/CSRformat.cpp

src/formats/Makefile.am

src/formats/Makefile.in

src/formats/PQSformat.cpp

src/formats/alchemyformat.cpp

src/formats/amberformat.cpp

src/formats/balstformat.cpp

src/formats/bgfformat.cpp

src/formats/boxformat.cpp

src/formats/cacaoformat.cpp

src/formats/cacheformat.cpp

src/formats/carformat.cpp

src/formats/cccformat.cpp

src/formats/chem3dformat.cpp

src/formats/chemdrawformat.cpp

src/formats/chemtoolformat.cpp

src/formats/copyformat.cpp

src/formats/crkformat.cpp

src/formats/cssrformat.cpp

src/formats/dmolformat.cpp

src/formats/exampleformat.cpp

src/formats/fastsearchformat.cpp

src/formats/featformat.cpp

src/formats/fhformat.cpp

src/formats/fingerprintformat.cpp

src/formats/freefracformat.cpp

src/formats/gamessformat.cpp

src/formats/gaussformat.cpp

src/formats/ghemicalformat.cpp

src/formats/gromos96format.cpp

src/formats/hinformat.cpp

src/formats/inchi

src/formats/inchi/COPYING.LIB

src/formats/inchi/IChICan2.c

src/formats/inchi/IChICano.c

src/formats/inchi/IChIPrt1.c

src/formats/inchi/IChIPrt2.c

src/formats/inchi/IChIPrt3.c

src/formats/inchi/IchiMak2.c

src/formats/inchi/IchiMake.c

src/formats/inchi/IchiNorm.c

src/formats/inchi/IchiParm.c

src/formats/inchi/IchiTaut.c

src/formats/inchi/Makefile.am

src/formats/inchi/Makefile.in

src/formats/inchi/README.html

src/formats/inchi/RunICHI.c

src/formats/inchi/aux2atom.h

src/formats/inchi/comdef.h

src/formats/inchi/extr_ct.h

src/formats/inchi/ichi.h

src/formats/inchi/ichi_bns.c

src/formats/inchi/ichi_bns.h

src/formats/inchi/ichicano.h

src/formats/inchi/ichicans.c

src/formats/inchi/ichicant.h

src/formats/inchi/ichicomn.h

src/formats/inchi/ichicomp.h

src/formats/inchi/ichidrp.h

src/formats/inchi/ichierr.h

src/formats/inchi/ichiisot.c

src/formats/inchi/ichilnct.c

src/formats/inchi/ichimain.h

src/formats/inchi/ichimake.h

src/formats/inchi/ichimap1.c

src/formats/inchi/ichimap2.c

src/formats/inchi/ichimap4.c

src/formats/inchi/ichinorm.h

src/formats/inchi/ichiparm.h

src/formats/inchi/ichiqueu.c

src/formats/inchi/ichiring.c

src/formats/inchi/ichiring.h

src/formats/inchi/ichisize.h

src/formats/inchi/ichisort.c

src/formats/inchi/ichister.c

src/formats/inchi/ichister.h

src/formats/inchi/ichitaut.h

src/formats/inchi/ichitime.h

src/formats/inchi/inchi_api.h

src/formats/inchi/inchi_dll.c

src/formats/inchi/inchi_dll.h

src/formats/inchi/inchi_dll_main.c

src/formats/inchi/inchi_dll_main.h

src/formats/inchi/inpdef.h

src/formats/inchi/lreadmol.h

src/formats/inchi/mode.h

src/formats/inchi/strutil.c

src/formats/inchi/strutil.h

src/formats/inchi/util.c

src/formats/inchi/util.h

src/formats/inchi_api.h

src/formats/inchiformat.cpp

src/formats/jaguarformat.cpp

src/formats/mdlformat.cpp

src/formats/mmodformat.cpp

src/formats/mol2format.cpp

src/formats/mopacformat.cpp

src/formats/mpdformat.cpp

src/formats/mpqcformat.cpp

src/formats/nwchemformat.cpp

src/formats/pcmodelformat.cpp

src/formats/pdbformat.cpp

src/formats/povrayformat.cpp

src/formats/qchemformat.cpp

src/formats/reportformat.cpp

src/formats/rxnformat.cpp

src/formats/shelxformat.cpp

src/formats/smilesformat.cpp

src/formats/tinkerformat.cpp

src/formats/turbomoleformat.cpp

src/formats/unichemformat.cpp

src/formats/viewmolformat.cpp

src/formats/xedformat.cpp

src/formats/xml

src/formats/xml/Makefile.am

src/formats/xml/Makefile.in

src/formats/xml/cmlreactlformat.cpp

src/formats/xml/pubchem.cpp

src/formats/xml/xcmlformat.cpp

src/formats/xml/xml.cpp

src/formats/xml/xml.h

src/formats/xml/xmlformat.cpp

src/formats/xyzformat.cpp

src/formats/yasaraformat.cpp

src/formats/zindoformat.cpp

src/kekulize.cpp

src/obconversion.cpp

src/obconversion.h

src/obiter.cpp

src/obiter.h

src/obmolecformat.h

src/reaction.h

src/rotamer.cpp

src/rotamer.h

src/transform.cpp

src/zipstream.h

src/zipstreamimpl.h

test/ringtest.sh

test/smartstest.sh

tools/obchiral.cpp

tools/obprop.cpp

windows

windows/ReadMe.txt

windows/VC6

windows/VC6/OBabel

windows/VC6/OBabel/OBabel.dsp

windows/VC6/OpenBabel.dsw

windows/VC6/babelconfig.h

windows/VC8

windows/VC8/OBabel

windows/VC8/OBabel/OBabel.vcproj

windows/VC8/OpenBabel.sln

windows/VC8/OpenBabelGUI

windows/VC8/OpenBabelGUI/OBGUI.cpp

windows/VC8/OpenBabelGUI/OBGUI.h

windows/VC8/OpenBabelGUI/OBGUI.rc

windows/VC8/OpenBabelGUI/OpenBabelGUI.html

windows/VC8/OpenBabelGUI/OpenBabelGUI.sln

windows/VC8/OpenBabelGUI/OpenBabelGUI.vcproj

windows/VC8/OpenBabelGUI/babel.xpm

windows/VC8/OpenBabelGUI/babel2.ico

windows/VC8/OpenBabelGUI/optswx.cpp

windows/VC8/OpenBabelGUI/optswx.h

windows/VC8/OpenBabelGUI/selformats.h

windows/VC8/OpenBabelGUI/stdwx.cpp

windows/VC8/OpenBabelGUI/stdwx.h

windows/VC8/babelconfig.h

windows/iconv.h

windows/libinchi.dll

windows/libinchi.lib

windows/libxml

windows/libxml/DOCBparser.h

windows/libxml/HTMLparser.h

windows/libxml/HTMLtree.h

windows/libxml/OpenBabel.suo

windows/libxml/SAX.h

windows/libxml/SAX2.h

windows/libxml/c14n.h

windows/libxml/catalog.h

windows/libxml/chvalid.h

windows/libxml/debugXML.h

windows/libxml/dict.h

windows/libxml/encoding.h

windows/libxml/entities.h

windows/libxml/globals.h

windows/libxml/hash.h

windows/libxml/list.h

windows/libxml/nanoftp.h

windows/libxml/nanohttp.h

windows/libxml/parser.h

windows/libxml/parserInternals.h

windows/libxml/pattern.h

windows/libxml/relaxng.h

windows/libxml/schemasInternals.h

windows/libxml/threads.h

windows/libxml/tree.h

windows/libxml/uri.h

windows/libxml/valid.h

windows/libxml/xinclude.h

windows/libxml/xlink.h

windows/libxml/xmlIO.h

windows/libxml/xmlautomata.h

windows/libxml/xmlerror.h

windows/libxml/xmlexports.h

windows/libxml/xmlmemory.h

windows/libxml/xmlmodule.h

windows/libxml/xmlreader.h

windows/libxml/xmlregexp.h

windows/libxml/xmlsave.h

windows/libxml/xmlschemas.h

windows/libxml/xmlschemastypes.h

windows/libxml/xmlstring.h

windows/libxml/xmlunicode.h

windows/libxml/xmlversion.h

windows/libxml/xmlwin32version.h

windows/libxml/xmlwriter.h

windows/libxml/xpath.h

windows/libxml/xpathInternals.h

windows/libxml/xpointer.h

windows/libxml2.lib

windows/zconf.h

windows/zdll.lib

windows/zlib.h

windows/zlib1.dll

files removed:
bc32.mak

debian/libopenbabel0c2a.install

debian/patches

debian/patches-old

debian/patches-old/01_strstream_h_fix.patch

debian/patches-old/02_math_headers.patch

debian/patches/03_unitcell_test.patch

doc/Migration.html

openbabel.pc.in

src/README

src/alchemy.cpp

src/amber.cpp

src/aromatic.h

src/aromatic.txt

src/atomtyp.h

src/atomtyp.txt

src/babelconfig.h

src/babelconfig.h.in

src/balst.cpp

src/bc32.mak

src/bgf.cpp

src/bin2hex.pl

src/binary.cpp

src/binary.h

src/bondtyp.h

src/bondtyp.txt

src/borland.bat

src/box.cpp

src/c3d.cpp

src/cacao.cpp

src/cache.cpp

src/car.cpp

src/ccc.cpp

src/chdrw.cpp

src/chemtool.cpp

src/cml.cpp

src/crk.cpp

src/crk.h

src/csr.cpp

src/cssr.cpp

src/dmol.cpp

src/element.h

src/element.txt

src/extable.h

src/extable.txt

src/feat.cpp

src/fh.cpp

src/fileformat.cpp

src/fileformat.h

src/gamess.cpp

src/gaussian.cpp

src/ghemical.cpp

src/gromos96.cpp

src/hin.cpp

src/isotope-small.txt

src/isotope.h

src/isotope.txt

src/jaguar.cpp

src/mdl.cpp

src/mm3.cpp

src/mmod.cpp

src/mol2.cpp

src/molvector.cpp

src/molvector.h

src/mopac.cpp

src/mpqc.cpp

src/nwchem.cpp

src/obifstream.h

src/oblib.dsp

src/oblib.dsw

src/parsmi.cpp

src/pdb.cpp

src/phmodel.txt

src/phmodeldata.h

src/povray.cpp

src/pqs.cpp

src/qchem.cpp

src/report.cpp

src/resdata.h

src/resdata.txt

src/shelx.cpp

src/smi.cpp

src/smi.h

src/tinker.cpp

src/types.h

src/types.txt

src/unichem.cpp

src/viewmol.cpp

src/windows

src/windows/Makefile.am

src/windows/Makefile.in

src/windows/winbabeldialog.aps

src/windows/winbabeldialog.clw

src/windows/winbabeldialog.cpp

src/windows/winbabeldialog.dsp

src/windows/winbabeldialog.dsw

src/windows/winbabeldialog.h

src/windows/winbabeldialog.ncb

src/windows/winbabeldialog.opt

src/windows/winbabeldialog.rc

src/windows/winbabeldialogDlg.cpp

src/windows/winbabeldialogDlg.h

src/xed.cpp

src/xyz.cpp

src/zindo.cpp

files modified:
AUTHORS

COPYING

ChangeLog

Doxyfile

Makefile.am

Makefile.in

NEWS

README

THANKS

acinclude.m4

aclocal.m4

config.guess

config.sub

configure

configure.in

debian/changelog

debian/control

debian/libopenbabel-dev.install

debian/openbabel.docs

debian/rules

depcomp

doc/FAQ.html

doc/Makefile.am

doc/Makefile.in

doc/babel.1

install-sh

ltmain.sh

missing

mkinstalldirs

src/Makefile.am

src/Makefile.in

src/atom.cpp

src/base.cpp

src/base.h

src/bitvec.cpp

src/bitvec.h

src/bond.cpp

src/bondtyper.h

src/chains.cpp

src/chains.h

src/chiral.cpp

src/chiral.h

src/data.cpp

src/data.h

src/generic.cpp

src/generic.h

src/grid.cpp

src/grid.h

src/main.cpp

src/math/Makefile.am

src/math/Makefile.in

src/math/matrix3x3.cpp

src/math/matrix3x3.h

src/math/vector3.cpp

src/math/vector3.h

src/matrix.cpp

src/matrix.h

src/mol.cpp

src/mol.h

src/molchrg.cpp

src/molchrg.h

src/oberror.cpp

src/oberror.h

src/obutil.cpp

src/obutil.h

src/parsmart.cpp

src/parsmart.h

src/patty.cpp

src/patty.h

src/phmodel.cpp

src/phmodel.h

src/rand.cpp

src/residue.cpp

src/ring.cpp

src/ring.h

src/rotor.cpp

src/rotor.h

src/snprintf.c

src/snprintf.h

src/strncasecmp.c

src/tokenst.cpp

src/typer.cpp

src/typer.h

test/Makefile.am

test/Makefile.in

test/attype.00.smi

test/cmltest/Makefile.in

test/cmltest/nsc2dcml.xml *

test/cmltest/nsc2dmol.mol *

test/cmltest/nsc3dcml.xml *

test/cmltest/nsc3dmol.mol *

test/cmltest/readme.txt *

test/cmltest/test.sh *

test/main.cpp

test/matrixtest.cpp

test/ringtest.cpp

test/roundtrip.cpp

test/smartsresults.txt

test/smartstest.cpp

test/unitcell.cpp

test/unitcell.txt

tools/Makefile.am

tools/Makefile.in

tools/README

tools/obfit.cpp

tools/obgrep.cpp

tools/obrotate.cpp

Show diffs side-by-side

added added

removed removed

test/unitcell.txt

1

5.13232500000000 0.00000000000000 5.13232500000000

2

5.13232500000000 5.13232500000000 0.00000000000000

3

0.00000000000000 5.13232500000000 5.13232500000000

1

-3.074 -0.180 -0.614

2

1.051 -0.136 3.062

3

-0.373 5.154 0.357

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