# # ChangeLog for / # # Generated by Trac 1.6 # May 25, 2025, 2:10:08 PM Thu, 06 Oct 2011 15:06:13 GMT Frederik Heber [04f017] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (modified) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (modified) * src/UIElements/Views/Qt4/teapotview.cpp (deleted) * src/UIElements/Views/Qt4/teapotview.hpp (deleted) Removed teapotview.?pp again. - Functionality is contained in ... Thu, 06 Oct 2011 15:05:56 GMT Frederik Heber [a08d3c0] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/teapotview.cpp (added) * src/UIElements/Views/Qt4/teapotview.hpp (added) Replaced empty GLWordlView QWidget by TeapotView example from Qt3d. ... Thu, 06 Oct 2011 12:08:31 GMT Frederik Heber [da8f97] * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtUIFactory.cpp (modified) MEMFIX: in QtMainWindow and preventing segfault. - QtMainWindow did ... Thu, 06 Oct 2011 12:08:31 GMT Frederik Heber [d238e7] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Qt4/QtMainWindow.hpp (modified) * src/UIElements/Views/Qt4/GLMoleculeView.cpp (deleted) * src/UIElements/Views/Qt4/GLMoleculeView.hpp (deleted) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.cpp (added) * src/UIElements/Views/Qt4/Qt3D/GLWorldView.hpp (added) Replaced GLMoleculeView by Qt3D/GLWorldView, which is as of now a ... Thu, 06 Oct 2011 12:08:31 GMT Frederik Heber [060ba4] * configure.ac (modified) * m4/bnv_have_qt.m4 (added) * m4/gwqt4.m4 (deleted) * src/UIElements/Makefile.am (modified) Replaced m4 macro gwqt4.m4 by bnv_have_qt.m4 - as is used with ... Thu, 06 Oct 2011 12:08:31 GMT Frederik Heber [bd8788] * src/Makefile.am (modified) src/Makefile.am: Adding to variable bin_PRORGRAMS. Thu, 06 Oct 2011 12:08:30 GMT Frederik Heber [573d72] * src/builder_init.cpp (modified) FIX: saveAll() had some senseless memory allocation. - this is a ... Thu, 06 Oct 2011 12:08:30 GMT Frederik Heber [47812b] * src/UIElements/Views/Qt4/QtWorldView.cpp (modified) * src/UIElements/Views/Qt4/QtWorldView.hpp (modified) FIX: MolecuilderGUI crashes on selecting molecule. - ... Thu, 06 Oct 2011 12:08:30 GMT Frederik Heber [b40b9d] * src/UIElements/Views/Qt4/GLMoleculeView.cpp (modified) FIX: Bonds are now displayed correctly. - using ... Thu, 06 Oct 2011 12:08:27 GMT Frederik Heber [29daad] * src/UIElements/Makefile.am (modified) * src/UIElements/Qt4/QtMainWindow.cpp (modified) * src/UIElements/Views/Qt4/GLMoleculeView.cpp (modified) * src/UIElements/Views/Qt4/GLMoleculeView.hpp (modified) * src/UIElements/Views/Qt4/changeposition.ui (added) * src/UIElements/Views/Qt4/changetypes.hpp (added) * src/UIElements/Views/Qt4/dialoglight.ui (added) * src/UIElements/Views/Qt4/dialoglight.ui.h (added) Added rudimentarily working GlMoleculeView (class was empty before). ... Thu, 06 Oct 2011 09:16:19 GMT Frederik Heber [064178] * src/Helpers/defs.cpp (modified) * src/Helpers/defs.hpp (modified) * src/element.cpp (modified) * src/element.hpp (modified) * src/elements_db.cpp (modified) * src/elements_db.hpp (modified) * src/periodentafel.cpp (modified) * src/periodentafel.hpp (modified) * src/unittests/PeriodentafelUnitTest.cpp (modified) Added color database to periodentafel. - ... Thu, 06 Oct 2011 09:15:04 GMT Frederik Heber [81c980b] * src/Actions/Makefile.am (modified) * src/Actions/ParserAction/SetTremoloAtomdataAction.cpp (added) * src/Actions/ParserAction/SetTremoloAtomdataAction.def (added) * src/Actions/ParserAction/SetTremoloAtomdataAction.hpp (added) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-SetAtomdata/post/argon.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/pre/argon.data (added) * tests/regression/Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added new action to set the ATOMDATA in tremolo's .data output file. ... Thu, 06 Oct 2011 09:09:56 GMT Frederik Heber [f7c19e] * src/Parser/MpqcParser.cpp (modified) * src/moleculelist.cpp (modified) * src/parser.cpp (modified) Some fixes to parsing files. - MpqcParser::save() does not store ... Thu, 06 Oct 2011 07:17:47 GMT Frederik Heber [dc8827] * LinearAlgebra/configure.ac (modified) Set version of LinearAlgebra to 1.0.2. - LinearAlgebra library is ... Thu, 06 Oct 2011 07:17:47 GMT Frederik Heber [26108c] * LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp (modified) * LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp (modified) * LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.cpp (modified) * LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.hpp (modified) * LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.cpp (modified) * LinearAlgebra/src/unittests/MatrixContentUnitTest.cpp (modified) * LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.cpp (modified) FIX: Changed ambigious interface for MatrixContent::transpose(). - ... Thu, 06 Oct 2011 07:17:47 GMT Frederik Heber [59e063] * LinearAlgebra/configure.ac (modified) Set version of LinearAlgebra to 1.0.1. - LinearAlgebra library is ... Thu, 06 Oct 2011 07:17:47 GMT Frederik Heber [cec7a5] * LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp (modified) * LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp (modified) * LinearAlgebra/src/unittests/MatrixContentUnitTest.cpp (modified) * LinearAlgebra/src/unittests/MatrixContentUnitTest.hpp (modified) Added Singular Value Decomposition to MatrixContent. - this allows ... Thu, 06 Oct 2011 07:17:46 GMT Frederik Heber [7a0340] * LinearAlgebra/src/unittests/Makefile.am (modified) * LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.cpp (moved) * LinearAlgebra/src/unittests/RealSpaceMatrixUnitTest.hpp (moved) Renamed MatrixUnitTest to more appropriate RealSpaceMatrixUnitTest. Thu, 06 Oct 2011 07:17:46 GMT Frederik Heber [e420f9] * LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (modified) * LinearAlgebra/src/LinearAlgebra/VectorContent.hpp (modified) * LinearAlgebra/src/unittests/VectorContentUnitTest.cpp (modified) * LinearAlgebra/src/unittests/VectorContentUnitTest.hpp (modified) Added read/write capability of VectorContent from stream. - this is ... Thu, 06 Oct 2011 07:17:46 GMT Frederik Heber [d2bac9] * LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (modified) * LinearAlgebra/src/LinearAlgebra/VectorContent.hpp (modified) Added VectorContent(gsl_vector *, bool). - Via the bool it can now ... Thu, 06 Oct 2011 07:17:19 GMT Frederik Heber [8b8a5b] * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) FIX: Parser/Mpqc-SetParameters and redo/undo are working. - also ... Thu, 06 Oct 2011 07:11:55 GMT Frederik Heber [473237] * src/Parser/PdbParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Parser/Pdb/post/CONECTs_emptyspace.pdb (added) * tests/regression/Parser/Pdb/pre/CONECTs_emptyspace.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) FIX: PdbParser - CONECTs with full 80 chars were not parsed ... Thu, 06 Oct 2011 07:10:04 GMT Frederik Heber [8990879] * src/Parser/PdbParser.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Parser/Pdb/post/Symbol_CapitalLetters.pdb (added) * tests/regression/Parser/Pdb/pre/Symbol_CapitalLetters.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at (added) * tests/regression/Parser/testsuite-parser.at (modified) FIX: PdbParser - symbol is now parsed and written in capital letters. ... Wed, 05 Oct 2011 16:23:19 GMT Frederik Heber [f6ba43] * src/Actions/MoleculeAction/CreateMicelleAction.cpp (modified) * src/Actions/MoleculeAction/CreateMicelleAction.def (modified) * src/Shapes/BaseShapes.cpp (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/CreateMicelle/post/tensid.data (added) * tests/regression/Molecules/CreateMicelle/pre/tensid.data (added) * tests/regression/Molecules/CreateMicelle/pre/tensid.potentials (added) * tests/regression/Molecules/CreateMicelle/testsuite-molecules-create-micelle.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Many smaller changes to CreateMicelleAction to get it fully working ... Wed, 05 Oct 2011 09:18:21 GMT Frederik Heber [c521e1] * tests/regression/Makefile.am (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) FIX: Shifted CopyMolecule in regression tests to alphabetical order. Wed, 05 Oct 2011 09:18:21 GMT Frederik Heber [c88597] * src/Actions/MoleculeAction/CreateMicelleAction.cpp (modified) Rotation of the molecule in order to bring the polar side of the ... Wed, 05 Oct 2011 09:18:21 GMT Frederik Heber [37f9d4] * src/Actions/MoleculeAction/CreateMicelleAction.cpp (modified) * src/Actions/MoleculeAction/CreateMicelleAction.def (modified) Changed some non-standard stuff with CreateMicelleAction. - renamed ... Wed, 05 Oct 2011 09:18:21 GMT Frederik Heber [2e352f] * src/Actions/MoleculeAction/CreateMicelleAction.cpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/atom.cpp (modified) * src/boundary.cpp (modified) * src/molecule.cpp (modified) Because of problems with columns in data-files, some changes were ... Wed, 05 Oct 2011 09:18:21 GMT Frederik Heber [faca99] * src/Actions/MoleculeAction/CreateMicelleAction.cpp (modified) * src/Shapes/BaseShapes.cpp (modified) * src/Shapes/unittests/ShapeUnitTest.cpp (modified) MoleculeAction create-micelle: code updated; Baseshapes: procedure ... Wed, 05 Oct 2011 09:18:20 GMT Frederik Heber [807c0e] * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/CreateMicelleAction.cpp (moved) * src/Actions/MoleculeAction/CreateMicelleAction.def (added) * src/Actions/MoleculeAction/CreateMicelleAction.hpp (added) * src/Makefile.am (modified) Daniel has recently changed his mizelledata to work as an action ... Wed, 05 Oct 2011 09:18:20 GMT Frederik Heber [e2e0a5a] * src/Makefile.am (modified) * src/mizelledata.cpp (added) Added Daniels version from 2010/09/15 and Makefile stuff to this ... Wed, 05 Oct 2011 09:18:20 GMT Frederik Heber [c4cde1] * configure.ac (modified) Set version to 1.1.3. - Codename "Donald Duck" (the license plate ... Wed, 05 Oct 2011 09:16:11 GMT Frederik Heber [e85333] * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/molecuilder.in (modified) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/molecuilder.in (modified) * tests/regression/Makefile.am (modified) * tests/regression/molecuilder.in (modified) DISTCHECKFIX: AUTOTEST_PATH is now used as path to moleculder in ... Wed, 05 Oct 2011 09:16:11 GMT Frederik Heber [b4e3fe] * src/UIElements/Makefile.am (modified) DISTCHECKFIX: .moc.cpp files were not in MOSTLYCLEANFILES. Wed, 05 Oct 2011 09:16:10 GMT Frederik Heber [7db9bd] * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at (modified) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at (modified) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at (modified) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at (modified) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order1.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order2.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order3.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order4.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order5.at (modified) * tests/Fragmentations/benzene/testsuite-benzene-order6.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order1.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order2.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order3.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order4.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order5.at (modified) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order6.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at (modified) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at (modified) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order1.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order2.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order3.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order4.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order5.at (modified) * tests/Fragmentations/glucose/testsuite-glucose-order6.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order1.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order2.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order3.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order4.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order5.at (modified) * tests/Fragmentations/heptan/testsuite-heptan-order6.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order1.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order2.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order3.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order4.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order5.at (modified) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order6.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order1.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order2.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order3.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order4.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order5.at (modified) * tests/Fragmentations/neohexane/testsuite-neohexane-order6.at (modified) * tests/Fragmentations/proline/testsuite-proline-order1.at (modified) * tests/Fragmentations/proline/testsuite-proline-order2.at (modified) * tests/Fragmentations/proline/testsuite-proline-order3.at (modified) * tests/Fragmentations/proline/testsuite-proline-order4.at (modified) * tests/Fragmentations/proline/testsuite-proline-order5.at (modified) * tests/Fragmentations/proline/testsuite-proline-order6.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order1.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order2.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order3.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order4.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order5.at (modified) * tests/Fragmentations/putrescine/testsuite-putrescine-order6.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at (modified) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at (modified) * tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (modified) * tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (modified) * tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (modified) * tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (modified) * tests/Tesselations/benzene/testsuite-benzene.at (modified) * tests/Tesselations/cholesterol/testsuite-cholesterol.at (modified) * tests/Tesselations/cycloheptane/testsuite-cycloheptane.at (modified) * tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (modified) * tests/Tesselations/glucose/testsuite-glucose.at (modified) * tests/Tesselations/heptan/testsuite-heptan.at (modified) * tests/Tesselations/isoleucine/testsuite-isoleucine.at (modified) * tests/Tesselations/neohexane/testsuite-neohexane.at (modified) * tests/Tesselations/proline/testsuite-proline.at (modified) * tests/Tesselations/putrescine/testsuite-putrescine.at (modified) * tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) DISTCHECKFIX: Replaced AUTOTEST_PATH by real path (e.g. ... Wed, 05 Oct 2011 09:16:04 GMT Frederik Heber [740d40] * configure.ac (modified) * tests/Fragmentations/1_2-dimethoxyethane.test (deleted) * tests/Fragmentations/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order1.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order2.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order3.at (added) * tests/Fragmentations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane-order4.at (added) * tests/Fragmentations/1_2-dimethylbenzene.test (deleted) * tests/Fragmentations/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order1.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order2.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order3.at (added) * tests/Fragmentations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene-order4.at (added) * tests/Fragmentations/2-methylcyclohexanone.test (deleted) * tests/Fragmentations/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order1.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order2.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order3.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order4.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order5.at (added) * tests/Fragmentations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone-order6.at (added) * tests/Fragmentations/Makefile.am (modified) * tests/Fragmentations/N_N-dimethylacetamide.test (deleted) * tests/Fragmentations/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order1.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order2.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order3.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order4.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order5.at (added) * tests/Fragmentations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide-order6.at (added) * tests/Fragmentations/atlocal.in (added) * tests/Fragmentations/benzene.test (deleted) * tests/Fragmentations/benzene/pre/benzene.xyz (moved) * tests/Fragmentations/benzene/testsuite-benzene-order1.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order2.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order3.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order4.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order5.at (added) * tests/Fragmentations/benzene/testsuite-benzene-order6.at (added) * tests/Fragmentations/cholesterol.test (deleted) * tests/Fragmentations/cholesterol/pre/cholesterol.xyz (moved) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order1.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order2.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order3.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order4.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order5.at (added) * tests/Fragmentations/cholesterol/testsuite-cholesterol-order6.at (added) * tests/Fragmentations/cycloheptane.test (deleted) * tests/Fragmentations/cycloheptane/pre/cycloheptane.xyz (moved) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order1.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order2.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order3.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order4.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order5.at (added) * tests/Fragmentations/cycloheptane/testsuite-cycloheptane-order6.at (added) * tests/Fragmentations/defs.in (deleted) * tests/Fragmentations/dimethyl_bromomalonate.test (deleted) * tests/Fragmentations/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order1.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order2.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order3.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order4.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order5.at (added) * tests/Fragmentations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate-order6.at (added) * tests/Fragmentations/glucose.test (deleted) * tests/Fragmentations/glucose/pre/glucose.xyz (moved) * tests/Fragmentations/glucose/testsuite-glucose-order1.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order2.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order3.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order4.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order5.at (added) * tests/Fragmentations/glucose/testsuite-glucose-order6.at (added) * tests/Fragmentations/heptan.test (deleted) * tests/Fragmentations/heptan/pre/heptan.xyz (moved) * tests/Fragmentations/heptan/testsuite-heptan-order1.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order2.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order3.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order4.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order5.at (added) * tests/Fragmentations/heptan/testsuite-heptan-order6.at (added) * tests/Fragmentations/isoleucine.test (deleted) * tests/Fragmentations/isoleucine/pre/isoleucine.xyz (moved) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order1.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order2.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order3.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order4.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order5.at (added) * tests/Fragmentations/isoleucine/testsuite-isoleucine-order6.at (added) * tests/Fragmentations/molecuilder.in (added) * tests/Fragmentations/neohexane.test (deleted) * tests/Fragmentations/neohexane/pre/neohexane.xyz (moved) * tests/Fragmentations/neohexane/testsuite-neohexane-order1.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order2.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order3.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order4.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order5.at (added) * tests/Fragmentations/neohexane/testsuite-neohexane-order6.at (added) * tests/Fragmentations/proline.test (deleted) * tests/Fragmentations/proline/pre/proline.xyz (moved) * tests/Fragmentations/proline/testsuite-proline-order1.at (added) * tests/Fragmentations/proline/testsuite-proline-order2.at (added) * tests/Fragmentations/proline/testsuite-proline-order3.at (added) * tests/Fragmentations/proline/testsuite-proline-order4.at (added) * tests/Fragmentations/proline/testsuite-proline-order5.at (added) * tests/Fragmentations/proline/testsuite-proline-order6.at (added) * tests/Fragmentations/putrescine.test (deleted) * tests/Fragmentations/putrescine/pre/putrescine.xyz (moved) * tests/Fragmentations/putrescine/testsuite-putrescine-order1.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order2.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order3.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order4.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order5.at (added) * tests/Fragmentations/putrescine/testsuite-putrescine-order6.at (added) * tests/Fragmentations/tartaric_acid.test (deleted) * tests/Fragmentations/tartaric_acid/pre/tartaric_acid.xyz (moved) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order1.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order2.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order3.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order4.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order5.at (added) * tests/Fragmentations/tartaric_acid/testsuite-tartaric_acid-order6.at (added) * tests/Fragmentations/testsuite.at (added) Rewrote tests/Fragmentations with autotest test driver. Wed, 05 Oct 2011 08:18:07 GMT Frederik Heber [689639] * LinearAlgebra/configure.ac (modified) * LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * configure.ac (modified) * tests/CodeChecks/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTCHECKFIX: Smaller changes to tests/regression Makefile.am and in ... Wed, 05 Oct 2011 08:18:03 GMT Frederik Heber [a85f45] * configure.ac (modified) * tests/Tesselations/1_2-dimethoxyethane.test (deleted) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-1.5.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-2.5.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-2.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-25.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-3.5.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-3.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/post/NonConvexEnvelope-1_2-dimethoxyethane-4.dat (moved) * tests/Tesselations/1_2-dimethoxyethane/pre/1_2-dimethoxyethane.xyz (moved) * tests/Tesselations/1_2-dimethoxyethane/testsuite-1_2-dimethoxyethane.at (added) * tests/Tesselations/1_2-dimethylbenzene.test (deleted) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-1.5.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-2.5.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-2.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-25.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-3.5.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-3.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/post/NonConvexEnvelope-1_2-dimethylbenzene-4.dat (moved) * tests/Tesselations/1_2-dimethylbenzene/pre/1_2-dimethylbenzene.xyz (moved) * tests/Tesselations/1_2-dimethylbenzene/testsuite-1_2-dimethylbenzene.at (added) * tests/Tesselations/2-methylcyclohexanone.test (deleted) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-1.5.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-2.5.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-2.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-25.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-3.5.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-3.dat (moved) * tests/Tesselations/2-methylcyclohexanone/post/NonConvexEnvelope-2-methylcyclohexanone-4.dat (moved) * tests/Tesselations/2-methylcyclohexanone/pre/2-methylcyclohexanone.xyz (moved) * tests/Tesselations/2-methylcyclohexanone/testsuite-2-methylcyclohexanone.at (added) * tests/Tesselations/Makefile.am (modified) * tests/Tesselations/N_N-dimethylacetamide.test (deleted) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-1.5.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-2.5.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-2.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-25.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-3.5.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-3.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/post/NonConvexEnvelope-N_N-dimethylacetamide-4.dat (moved) * tests/Tesselations/N_N-dimethylacetamide/pre/N_N-dimethylacetamide.xyz (moved) * tests/Tesselations/N_N-dimethylacetamide/testsuite-N_N-dimethylacetamide.at (added) * tests/Tesselations/atlocal.in (added) * tests/Tesselations/benzene.test (deleted) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-1.5.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-2.5.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-2.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-25.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-3.5.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-3.dat (moved) * tests/Tesselations/benzene/post/NonConvexEnvelope-benzene-4.dat (moved) * tests/Tesselations/benzene/pre/benzene.xyz (moved) * tests/Tesselations/benzene/testsuite-benzene.at (added) * tests/Tesselations/cholesterol.test (deleted) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-1.5.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-2.5.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-2.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-25.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-3.5.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-3.dat (moved) * tests/Tesselations/cholesterol/post/NonConvexEnvelope-cholesterol-4.dat (moved) * tests/Tesselations/cholesterol/pre/cholesterol.xyz (moved) * tests/Tesselations/cholesterol/testsuite-cholesterol.at (added) * tests/Tesselations/cycloheptane.test (deleted) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-1.5.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-2.5.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-2.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-25.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-3.5.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-3.dat (moved) * tests/Tesselations/cycloheptane/post/NonConvexEnvelope-cycloheptane-4.dat (moved) * tests/Tesselations/cycloheptane/pre/cycloheptane.xyz (moved) * tests/Tesselations/cycloheptane/testsuite-cycloheptane.at (added) * tests/Tesselations/defs.in (deleted) * tests/Tesselations/dimethyl_bromomalonate.test (deleted) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-1.5.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-2.5.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-2.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-25.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-3.5.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-3.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/post/NonConvexEnvelope-dimethyl_bromomalonate-4.dat (moved) * tests/Tesselations/dimethyl_bromomalonate/pre/dimethyl_bromomalonate.xyz (moved) * tests/Tesselations/dimethyl_bromomalonate/testsuite-dimethyl_bromomalonate.at (added) * tests/Tesselations/glucose.test (deleted) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-1.5.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-2.5.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-2.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-25.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-3.5.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-3.dat (moved) * tests/Tesselations/glucose/post/NonConvexEnvelope-glucose-4.dat (moved) * tests/Tesselations/glucose/pre/glucose.xyz (moved) * tests/Tesselations/glucose/testsuite-glucose.at (added) * tests/Tesselations/heptan.test (deleted) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-1.5.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-2.5.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-2.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-25.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-3.5.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-3.dat (moved) * tests/Tesselations/heptan/post/NonConvexEnvelope-heptan-4.dat (moved) * tests/Tesselations/heptan/pre/heptan.xyz (moved) * tests/Tesselations/heptan/testsuite-heptan.at (added) * tests/Tesselations/isoleucine.test (deleted) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-1.5.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-2.5.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-2.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-25.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-3.5.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-3.dat (moved) * tests/Tesselations/isoleucine/post/NonConvexEnvelope-isoleucine-4.dat (moved) * tests/Tesselations/isoleucine/pre/isoleucine.xyz (moved) * tests/Tesselations/isoleucine/testsuite-isoleucine.at (added) * tests/Tesselations/molecuilder.in (added) * tests/Tesselations/neohexane.test (deleted) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-1.5.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.5.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-2.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-25.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.5.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-3.dat (moved) * tests/Tesselations/neohexane/post/NonConvexEnvelope-neohexane-4.dat (moved) * tests/Tesselations/neohexane/pre/neohexane.xyz (moved) * tests/Tesselations/neohexane/testsuite-neohexane.at (added) * tests/Tesselations/proline.test (deleted) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-1.5.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-2.5.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-2.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-25.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-3.5.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-3.dat (moved) * tests/Tesselations/proline/post/NonConvexEnvelope-proline-4.dat (moved) * tests/Tesselations/proline/pre/proline.xyz (moved) * tests/Tesselations/proline/testsuite-proline.at (added) * tests/Tesselations/putrescine.test (deleted) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-1.5.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.5.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-25.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.5.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.dat (moved) * tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-4.dat (moved) * tests/Tesselations/putrescine/pre/putrescine.xyz (moved) * tests/Tesselations/putrescine/testsuite-putrescine.at (added) * tests/Tesselations/tartaric_acid.test (deleted) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-1.5.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-2.5.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-2.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-25.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-3.5.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-3.dat (moved) * tests/Tesselations/tartaric_acid/post/NonConvexEnvelope-tartaric_acid-4.dat (moved) * tests/Tesselations/tartaric_acid/pre/tartaric_acid.xyz (moved) * tests/Tesselations/tartaric_acid/testsuite-tartaric_acid.at (added) * tests/Tesselations/testsuite.at (added) Rewrote tests/Tesselations with autotest test driver. - this made ... Fri, 30 Sep 2011 08:19:37 GMT Frederik Heber [aba610] * tests/Fragmentations/Makefile.am (modified) * tests/Tesselations/Makefile.am (modified) FIX: EXTRA_DIST in tests/Tesselations and tests/Fragmentations lacked ... Fri, 30 Sep 2011 08:19:37 GMT Frederik Heber [552597] * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.cpp (moved) * src/UIElements/CommandLineUI/unittests/CommandLineParser_ActionRegistry_ConsistencyUnitTest.hpp (moved) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) FIX: Renamed CommandLineParser_ActionRegistry_ConsistenyUnitTest -> ... Fri, 30 Sep 2011 08:19:37 GMT Frederik Heber [fec381] * src/Makefile.am (modified) Replaced molecuilder's CXXFLAGS by AM_CPPFLAGS instead of only ... Fri, 30 Sep 2011 08:19:37 GMT Frederik Heber [79de12] * LinearAlgebra/configure.ac (modified) * LinearAlgebra/src/unittests/Makefile.am (modified) * configure.ac (modified) * m4/ax_boost_base.m4 (deleted) * m4/ax_boost_filesystem.m4 (deleted) * m4/ax_boost_program_options.m4 (deleted) * m4/ax_boost_system.m4 (deleted) * m4/ax_codepatterns.m4 (modified) * m4/boost.m4 (added) * m4/m4_ax_boost_thread.m4 (deleted) * src/Descriptors/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/RandomNumbers/unittests/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) Replaced *_boost_*.m4 by boost.m4 from tsuna. - ... Fri, 30 Sep 2011 08:19:37 GMT Frederik Heber [5a8f38] * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) FIX: "position" and others were not accepted because they have been ... Fri, 30 Sep 2011 08:18:02 GMT Frederik Heber [ec188c] * LinearAlgebra/Makefile.am (modified) * LinearAlgebra/configure.ac (modified) * LinearAlgebra/doc/Doxyfile (modified) * LinearAlgebra/doc/Makefile.am (modified) * LinearAlgebra/doc/am_doxygen_include.am (added) * Makefile.am (modified) * configure.ac (modified) * doc/Doxyfile (modified) * doc/Makefile.am (modified) * doc/am_doxygen_include.am (added) * m4/ac_doxygen.m4 (modified) Fixed Doxygen usage. - using now functions from ac_doxygen.m4, ... Wed, 28 Sep 2011 12:48:59 GMT Frederik Heber [632a52] * src/Actions/AtomAction/SaveSelectedAtomsAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Actions/MoleculeAction/SaveSelectedMoleculesAction.cpp (modified) * src/Actions/WorldAction/InputAction.cpp (modified) * src/Actions/WorldAction/OutputAction.cpp (modified) FIX: boost::filesystem 1.47 changed output of extension(), stem(), ... Wed, 28 Sep 2011 12:48:53 GMT Frederik Heber [e5c233] * LinearAlgebra/src/LinearAlgebra/Exceptions.hpp (modified) * src/Actions/ActionExceptions.hpp (modified) * src/Actions/ValueStorage.hpp (modified) * src/Formula.hpp (modified) * src/Shapes/ShapeExceptions.hpp (modified) FIX: replaced boost/exception.hpp by boost/exception/all.hpp. Wed, 28 Sep 2011 12:40:15 GMT Frederik Heber [416f10] * src/Actions/CommandAction/HelpAction.cpp (modified) FIX: help string on domain is wrong. - CommandHelpAction() gives ... Wed, 28 Sep 2011 09:45:58 GMT Frederik Heber [d1912f] * src/analysis_correlation.cpp (modified) FIX: \text{} replacec by \mathrm{} in doxygen formulas. Thu, 22 Sep 2011 12:50:41 GMT Frederik Heber [a08d660] * LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/regression/Makefile.am (modified) Fixed wrong version numbers in headers of testsuites. Thu, 22 Sep 2011 12:50:41 GMT Frederik Heber [718542] * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp (modified) * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (modified) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/post/test-undo.conf (added) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-no-elements-db.at (modified) * tests/regression/Options/Empty/testsuite-options-empty-configs.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Options/Warranty/testsuite-options-warranty.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) Filled action's token as keyword in each test. - also all keywords ... Thu, 22 Sep 2011 12:50:41 GMT Frederik Heber [43a0ae] * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) FIX: All Unselection actions now have keyword unselection instead of ... Thu, 22 Sep 2011 12:50:36 GMT Frederik Heber [f2872a] * tests/regression/Makefile.am (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-select-all-atoms.at (added) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-unselect-all-atoms.at (moved) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (added) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (moved) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.at (added) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.at (moved) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-select-atom-by-id.at (added) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-unselect-atom-by-id.at (moved) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (deleted) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at (added) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at (added) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at (added) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at (added) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at (moved) * tests/regression/Selection/Atoms/testsuite-selection-atoms.at (modified) Split off Unselections from selections in Selection/Atoms. - each ... Thu, 22 Sep 2011 12:47:19 GMT Frederik Heber [d70fff] * tests/regression/Makefile.am (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (added) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (added) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (added) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (moved) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (added) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (added) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (added) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (added) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at (deleted) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (moved) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (moved) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (moved) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (moved) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (added) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (added) * tests/regression/Selection/Molecules/testsuite-selection-molecules.at (modified) Split off Unselections from selections in Selection/Molecules. - ... Wed, 21 Sep 2011 20:40:59 GMT Frederik Heber [7c958e] * tests/regression/CheckCommand.sh (deleted) * tests/regression/Makefile.am (modified) * tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at (modified) * tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) * tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at (modified) * tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at (modified) * tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at (modified) * tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.at (modified) * tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at (modified) Removed CheckCommand.sh in Selection/Molecules. - multiple ... Wed, 21 Sep 2011 20:40:59 GMT Frederik Heber [93eb00] * tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz (added) * tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz (added) * tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz (added) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified) FIX: Added forgotten regression test for unselect-atom-by-element. ... Wed, 21 Sep 2011 20:40:54 GMT Frederik Heber [520f93] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-empty.at (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load.at (moved) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc-save.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-empty.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-load.at (moved) * tests/regression/Parser/Pcp/testsuite-parser-pcp-save.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-empty.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-load.at (moved) * tests/regression/Parser/Pdb/testsuite-parser-pdb-save.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-empty.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo-save.at (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (deleted) * tests/regression/Parser/Xyz/testsuite-parser-xyz-empty.at (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz-load.at (moved) * tests/regression/Parser/Xyz/testsuite-parser-xyz-save.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Split testsuite*.at files in regressions/Parser. - one test per ... Wed, 21 Sep 2011 20:04:30 GMT Frederik Heber [e69c87] * src/Actions/Action.cpp (modified) * src/Actions/ActionExceptions.hpp (added) * src/Actions/ActionHistory.cpp (modified) * src/Actions/CommandAction/VerboseAction.cpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/BondFileAction.cpp (modified) * src/Actions/MoleculeAction/LoadAction.cpp (modified) * src/Actions/MoleculeAction/RotateAroundSelfByAngleAction.cpp (modified) * src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/boundary.cpp (modified) * src/builder_init.cpp (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted (moved) * tests/regression/Atoms/RemoveCuboid/pre/test.xyz (moved) * tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at (moved) * tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted (moved) * tests/regression/Atoms/RemoveSphere/pre/test.xyz (moved) * tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at (moved) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Atoms/testsuite-atoms.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-tenside-molecule.at (added) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (deleted) * tests/regression/Molecules/BondFile/testsuite-molecules-fragmentation-bond-file.at (added) * tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at (added) * tests/regression/Molecules/Copy/post/tensid-undo.data (added) * tests/regression/Molecules/Copy/post/test-undo.xyz (added) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/Translation-Periodic/post/test-undo.conf (added) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/post/test-undo.conf (added) * tests/regression/Molecules/Translation/post/test2-undo.conf (added) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Molecules/testsuite-molecules.at (modified) * tests/regression/Options/BondLengthTable/testsuite-options-bond-length-table.at (modified) * tests/regression/Options/ElementsDb/testsuite-options-elements-db.at (modified) * tests/regression/Options/FastParsing/testsuite-options-fast-parsing.at (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Options/SetDefaultName/testsuite-options-set-default-name.at (modified) * tests/regression/Options/SetWorldTime/testsuite-options-set-world-time.at (modified) * tests/regression/Options/Verbosity/testsuite-options-verbosity.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at (added) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/post/empty.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/post/empty.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo/post/empty.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/post/empty.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) * tests/regression/Parser/testsuite-parser.at (modified) * tests/regression/RandomNumbers/Distribution/testsuite-set-random-number-distribution.at (modified) * tests/regression/RandomNumbers/Engine/testsuite-set-random-number-engine.at (modified) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) Splitted off Undo and Redo parts into own tests (3-step rule). - ... Wed, 27 Apr 2011 09:16:03 GMT Frederik Heber [caeeb8] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/AngularDipoleCorrelation-Empty/testsuite-analysis-angular-dipole-correlation-empty.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/Add/testsuite-atoms-add.at (modified) * tests/regression/Atoms/ChangeElement/post/test-undo.xyz (added) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified) * tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Selection/Atoms/AtomById/post/test-undo.xyz (added) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) Changes to regression tests: replaced all $file in ".../post/$file" ... Wed, 27 Apr 2011 08:59:00 GMT Frederik Heber [23b0c2] * tests/regression/Analysis/AngularDipoleCorrelation-DiscreteAngles/testsuite-analysis-angular-dipole-correlation-discrete-angles.at (modified) * tests/regression/Analysis/PairCorrelation-RangeTest/testsuite-analysis-pair-correlation-range-test.at (modified) * tests/regression/Analysis/PairCorrelation/testsuite-analysis-pair-correlation.at (modified) * tests/regression/Analysis/PointCorrelation/testsuite-analysis-point-correlation.at (modified) * tests/regression/Analysis/PrincipalAxisSystem/testsuite-analysis-principal-axis-system.at (modified) * tests/regression/Analysis/SurfaceCorrelation/testsuite-analysis-surface-correlation.at (modified) * tests/regression/Atoms/ChangeElement/testsuite-atoms-change-element.at (modified) * tests/regression/Atoms/Remove/testsuite-atoms-remove.at (modified) * tests/regression/Atoms/RemoveInsideCuboid/testsuite-atoms-remove-inside-cuboid.at (modified) * tests/regression/Atoms/RemoveInsideSphere/testsuite-atoms-remove-inside-sphere.at (modified) * tests/regression/Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at (modified) * tests/regression/Atoms/Translation/testsuite-atoms-translation.at (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) * tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz (deleted) * tests/regression/Filling/FillVoidWithMolecule/post/propane.xyz (added) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (modified) * tests/regression/Filling/FillWithMolecule/post/empty.xyz (deleted) * tests/regression/Filling/FillWithMolecule/post/propane.xyz (added) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (modified) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (modified) * tests/regression/Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at (modified) * tests/regression/Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at (modified) * tests/regression/Fragmentation/testsuite-fragmentation-2nd-order.at (deleted) * tests/regression/Fragmentation/testsuite-fragmentation-config-check.at (deleted) * tests/regression/Fragmentation/testsuite-fragmentation-maxorder.at (deleted) * tests/regression/Graph/DepthFirstSearch/testsuite-graph-depth-first-search.at (modified) * tests/regression/Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at (modified) * tests/regression/Molecules/BondFile/testsuite-molecules-bond-file.at (modified) * tests/regression/Molecules/Copy/testsuite-molecules-copy-molecule.at (modified) * tests/regression/Molecules/LinearInterpolationofTrajectories/testsuite-molecules-linear-interpolation-of-trajectories.at (modified) * tests/regression/Molecules/RotateAroundOrigin/testsuite-molecules-rotate-around-origin.at (modified) * tests/regression/Molecules/RotateAroundSelf/testsuite-molecules-rotate-around-self.at (modified) * tests/regression/Molecules/RotateToPrincipalAxisSystem/testsuite-molecules-rotate-to-principal-axis-system.at (modified) * tests/regression/Molecules/SaveAdjacency/testsuite-molecules-save-adjacency.at (modified) * tests/regression/Molecules/SaveBonds/testsuite-molecules-save-bonds.at (modified) * tests/regression/Molecules/SaveSelectedMolecules/testsuite-molecules-save-selected-molecules.at (modified) * tests/regression/Molecules/SaveTemperature/testsuite-molecules-save-temperature.at (modified) * tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at (modified) * tests/regression/Molecules/Translation/testsuite-molecules-translation.at (modified) * tests/regression/Molecules/VerletIntegration/testsuite-molecules-verlet-integration.at (modified) * tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at (modified) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (modified) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) * tests/regression/Selection/Atoms/AllAtoms/post/box.xyz (added) * tests/regression/Selection/Atoms/AllAtoms/testsuite-selection-all-atoms.at (modified) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz (added) * tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-all-atoms-of-molecule.at (modified) * tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-atoms-by-element.at (modified) * tests/regression/Selection/Atoms/AtomById/testsuite-selection-atom-by-id.at (modified) * tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) * tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at (modified) * tests/regression/Selection/Atoms/ClearAtoms/testsuite-selection-clear-atoms.at (modified) * tests/regression/Tesselation/BigConvex/testsuite-tesselation-big-convex-envelope.at (modified) * tests/regression/Tesselation/BigNonConvex/testsuite-tesselation-big-non-convex-envelope.at (modified) * tests/regression/Tesselation/Convex/testsuite-tesselation-convex-envelope.at (modified) * tests/regression/Tesselation/NonConvex/testsuite-tesselation-non-convex-envelope.at (modified) Restructured test*.at files: 3-step-rule. - three-step rule: setup, ... Thu, 21 Apr 2011 17:46:27 GMT Frederik Heber [61749d1] * LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTFIX: package.m4 missing in several EXTRA_DISTS. - also, removed ... Thu, 21 Apr 2011 17:45:59 GMT Frederik Heber [8544a33] * src/Makefile.am (modified) DISTFIX: Missing header file World_calculations.hpp in src/Makefile.am. Thu, 21 Apr 2011 16:39:45 GMT Frederik Heber [fdcd1b] * src/Actions/unittests/ActionSequenceUnitTest.cpp (modified) * src/Actions/unittests/Makefile.am (modified) * src/Actions/unittests/ManipulateAtomsUnitTest.cpp (modified) * src/Actions/unittests/stubs/DummyUI.hpp (moved) Moved DummyUI.hpp from unittests to Actions/unittests/stubs. - note ... Thu, 21 Apr 2011 16:34:18 GMT Frederik Heber [1e882a] * src/unittests/Makefile.am (modified) DISTFIX: Removed unnecessary header file analysis_correlation.hpp in ... Thu, 21 Apr 2011 16:33:54 GMT Frederik Heber [4cf35ac] * configure.ac (modified) * src/UIElements/Makefile.am (modified) DISTFIX: Missing header files in UIElements/Makefile.am. - missing: ... Thu, 21 Apr 2011 16:30:58 GMT Frederik Heber [94c3e7] * src/Shapes/Makefile.am (modified) DISTFIX: Header file Shapes/ShapeExceptions.hpp missing in ... Thu, 21 Apr 2011 16:30:35 GMT Frederik Heber [f13446] * src/RandomNumbers/Makefile.am (modified) FIX: .def, .undef files missing in RandomNumbers/Makefile.am. Thu, 21 Apr 2011 16:29:49 GMT Frederik Heber [db3dd2] * src/Makefile.am (modified) DISTFIX: molecuilder_DATA was missing in EXTRA_DIST. - caused ... Thu, 21 Apr 2011 16:28:17 GMT Frederik Heber [36f507] * src/Makefile.am (modified) DISTFIX: Added missing header files to src/Makefile.am. - missing: ... Thu, 21 Apr 2011 16:27:32 GMT Frederik Heber [9cd9ab] * src/Makefile.am (modified) FIX: version.c is now included in MOLECUILDERSOURCE in ... Thu, 21 Apr 2011 16:26:04 GMT Frederik Heber [dd8990] * src/Actions/Makefile.am (modified) FIX: .def files of Actions have not been present in Makefile.am, ... Thu, 21 Apr 2011 16:25:23 GMT Frederik Heber [3001c9] * src/Actions/Makefile.am (modified) FIX: LoadAction.cpp and RemoveAction.cpp were doubly included instead ... Thu, 21 Apr 2011 16:23:50 GMT Frederik Heber [7159ed] * src/Actions/Makefile.am (modified) DISTFIX: Missing header files in Actions/Makefile.am - missing: ... Thu, 21 Apr 2011 16:22:49 GMT Frederik Heber [c5e91c] * LinearAlgebra/src/LinearAlgebra/Makefile.am (modified) DISTFIX: Exceptions.hpp and VectorSet.hpp missing in ... Thu, 21 Apr 2011 16:20:42 GMT Frederik Heber [c8cfe3] * tests/regression/Makefile.am (modified) DISTFIX: fixed typo in EXTRA_DIST. Thu, 21 Apr 2011 16:20:14 GMT Frederik Heber [768459] * LinearAlgebra/tests/CodeChecks/Makefile.am (modified) * tests/CodeChecks/Makefile.am (modified) * tests/regression/Makefile.am (modified) DISTFIX: replaced testsuite*.at by the filenames. Thu, 21 Apr 2011 16:18:42 GMT Frederik Heber [710dde] * doc/Makefile.am (modified) DISTFIX: manpage file man-molecuilder.in is just molecuilder.in. Thu, 21 Apr 2011 16:17:23 GMT Frederik Heber [1bd42d] * LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.cpp (modified) * LinearAlgebra/src/LinearAlgebra/Vector.cpp (modified) * LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (modified) DOCUFIX: Fixed formula errors - replaced \text by \mathrm, \acos by ... Thu, 21 Apr 2011 16:16:19 GMT Frederik Heber [dc322a] * LinearAlgebra/configure.ac (modified) * configure.ac (modified) DISTFIX: need to use tar-pax to allow for longer filenames in dist's ... Thu, 21 Apr 2011 16:15:03 GMT Frederik Heber [50228e] * LinearAlgebra/Makefile.am (modified) * Makefile.am (modified) DISTFIX: in EXTRA_DIST autogen.sh instead of bootstrap was still listed. Thu, 21 Apr 2011 13:51:13 GMT Frederik Heber [dac853c] * src/Actions/CommandAction/HelpAction.cpp (modified) * src/Actions/CommandAction/HelpAction.def (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) Rewrote HelpAction. - is currently only useful to ... Thu, 21 Apr 2011 12:03:08 GMT Frederik Heber [406bb5] * src/UIElements/CommandLineUI/CommandLineWindow.cpp (modified) Removed verbosity of CommandLineWindow::display(). - removed ... Thu, 21 Apr 2011 11:58:38 GMT Frederik Heber [ec098d] * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) Made info of CommandLineParser::AddOptionToParser() prettier. Thu, 21 Apr 2011 11:57:28 GMT Frederik Heber [e4b2f6] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) Added Action::help(). - Action::help() returns a string that ... Thu, 21 Apr 2011 11:57:08 GMT Frederik Heber [13799e] * src/Actions/Action.cpp (modified) * src/Actions/Action.hpp (modified) FIX: Action::getName() is now const member function. Tue, 19 Apr 2011 11:51:40 GMT Frederik Heber [3bd460a] * src/Actions/WorldAction/AddEmptyBoundaryAction.cpp (modified) * src/Actions/WorldAction/CenterInBoxAction.cpp (modified) * src/Actions/WorldAction/CenterOnEdgeAction.cpp (modified) * src/Actions/WorldAction/ChangeBoxAction.cpp (modified) * src/Actions/WorldAction/RepeatBoxAction.cpp (modified) * src/Actions/WorldAction/ScaleBoxAction.cpp (modified) * tests/regression/Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at (modified) * tests/regression/Domain/CenterInBox/testsuite-domain-center-in-box.at (modified) * tests/regression/Domain/CenterOnEdge/testsuite-domain-center-on-edge.at (modified) * tests/regression/Domain/ChangeBox/testsuite-domain-change-box.at (modified) * tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at (modified) * tests/regression/Domain/ScaleBox/testsuite-domain-scale-box.at (modified) All Actions on domain now state the final domain size. - default ... Mon, 18 Apr 2011 15:43:58 GMT Frederik Heber [b7fbf0] * src/Actions/SelectionAction/Molecules/AllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/ClearAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/MoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/MoleculeOfAtomAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotAllMoleculesAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByFormulaAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByIdAction.def (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByNameAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeByOrderAction.cpp (modified) * src/Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.cpp (modified) FIX: select-molecule-by-id crashed when no molecules are present. - ... Mon, 18 Apr 2011 15:00:06 GMT Frederik Heber [b404da] * configure.ac (modified) Set version to 1.1.2. - library is now 4:0:0 due to "removal" of ... Mon, 18 Apr 2011 15:00:06 GMT Frederik Heber [7a1dd0] * src/Parser/PcpParser.cpp (modified) * src/config.cpp (modified) * tests/regression/Parser/Mpqc/pre/empty.in (added) * tests/regression/Parser/Mpqc/testsuite-parser-mpqc.at (modified) * tests/regression/Parser/Pcp/pre/empty.conf (added) * tests/regression/Parser/Pcp/testsuite-parser-pcp.at (modified) * tests/regression/Parser/Pdb/pre/empty.pdb (added) * tests/regression/Parser/Pdb/testsuite-parser-pdb.at (modified) * tests/regression/Parser/Tremolo/pre/empty.data (added) * tests/regression/Parser/Tremolo/testsuite-parser-tremolo.at (modified) * tests/regression/Parser/Xyz/pre/empty.xyz (added) * tests/regression/Parser/Xyz/testsuite-parser-xyz.at (modified) Added regression tests on parsing present but empty files. - every ... Mon, 18 Apr 2011 14:59:46 GMT Frederik Heber [4fdc65] * src/ConfigFileBuffer.cpp (modified) * src/Parser/XyzParser.cpp (modified) * src/config.cpp (modified) FIX: XyzParser and PcpParser fail on empty but present config files. ... Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber [305e7e] * src/Parser/TremoloAtomInfoContainer.cpp (modified) * src/Parser/TremoloAtomInfoContainer.hpp (modified) * src/Parser/TremoloKey.hpp (modified) * src/Parser/TremoloParser.cpp (modified) * src/Parser/TremoloParser.hpp (modified) * src/Parser/unittests/ParserTremoloUnitTest.cpp (modified) * tests/regression/Atoms/Add/post/test.data (modified) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (modified) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (modified) * tests/regression/Molecules/Copy/post/tensid.data (modified) * tests/regression/Molecules/Copy/pre/tensid.data (modified) * tests/regression/Parser/Tremolo-Potentials/post/argon.data (modified) * tests/regression/Parser/Tremolo-Potentials/post/test.data (modified) * tests/regression/Parser/Tremolo-Potentials/pre/argon.data (modified) * tests/regression/Parser/Tremolo/post/argon.data (modified) * tests/regression/Parser/Tremolo/post/test.data (modified) * tests/regression/Parser/Tremolo/pre/argon.data (modified) * tests/regression/Parser/Tremolo/pre/test.data (modified) FIX: Type is actually spelled type with TREMOLO. - corrected in ... Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber [4217e7] * tests/regression/Makefile.am (modified) * tests/regression/Parser/Tremolo-Potentials/post/argon.data (added) * tests/regression/Parser/Tremolo-Potentials/post/test.data (added) * tests/regression/Parser/Tremolo-Potentials/pre/argon.data (added) * tests/regression/Parser/Tremolo-Potentials/pre/argon.potentials (added) * tests/regression/Parser/Tremolo-Potentials/pre/test.xyz (added) * tests/regression/Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at (added) * tests/regression/Parser/testsuite-parser.at (modified) Added regression test on --parse-tremolo-potentials. Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber [455573] * configure.ac (modified) * src/Actions/Makefile.am (modified) * src/Actions/unittests/ActionRegistryUnitTest.cpp (modified) * src/Actions/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Graph/Makefile.am (modified) * src/Makefile.am (modified) * src/Parser/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/RandomNumbers/unittests/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) Large Commit: SUBDIRS in src/Makefile.am replaced by include. - ... Mon, 18 Apr 2011 12:45:06 GMT Frederik Heber [ca2cfa] * src/Parser/TremoloParser.cpp (modified) FIX: TremoloParser writes neighbours as sorted list. - ... Fri, 08 Apr 2011 15:48:50 GMT Frederik Heber [bf4b9f] * LinearAlgebra/.gitignore (added) * LinearAlgebra/AUTHORS (added) * LinearAlgebra/COPYING (added) * LinearAlgebra/ChangeLog (added) * LinearAlgebra/INSTALL (added) * LinearAlgebra/LinearAlgebra-debug.pc.in (added) * LinearAlgebra/LinearAlgebra.pc.in (moved) * LinearAlgebra/Makefile.am (added) * LinearAlgebra/NEWS (added) * LinearAlgebra/README (added) * LinearAlgebra/bootstrap (added) * LinearAlgebra/build-aux/README (added) * LinearAlgebra/configure.ac (added) * LinearAlgebra/doc/Doxyfile (added) * LinearAlgebra/doc/Makefile.am (added) * LinearAlgebra/libLinearAlgebra_config.h.in (added) * LinearAlgebra/m4 (added) * LinearAlgebra/src/LinearAlgebra/BoxVector.cpp (moved) * LinearAlgebra/src/LinearAlgebra/BoxVector.hpp (moved) * LinearAlgebra/src/LinearAlgebra/Exceptions.hpp (moved) * LinearAlgebra/src/LinearAlgebra/Line.cpp (moved) * LinearAlgebra/src/LinearAlgebra/Line.hpp (moved) * LinearAlgebra/src/LinearAlgebra/LineSegment.cpp (moved) * LinearAlgebra/src/LinearAlgebra/LineSegment.hpp (moved) * LinearAlgebra/src/LinearAlgebra/LineSegmentSet.cpp (moved) * LinearAlgebra/src/LinearAlgebra/LineSegmentSet.hpp (moved) * LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.cpp (moved) * LinearAlgebra/src/LinearAlgebra/LinearSystemOfEquations.hpp (moved) * LinearAlgebra/src/LinearAlgebra/Makefile.am (moved) * LinearAlgebra/src/LinearAlgebra/MatrixContent.cpp (moved) * LinearAlgebra/src/LinearAlgebra/MatrixContent.hpp (moved) * LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.cpp (moved) * LinearAlgebra/src/LinearAlgebra/MatrixVector_ops.hpp (moved) * LinearAlgebra/src/LinearAlgebra/Plane.cpp (moved) * LinearAlgebra/src/LinearAlgebra/Plane.hpp (moved) * LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.cpp (moved) * LinearAlgebra/src/LinearAlgebra/RealSpaceMatrix.hpp (moved) * LinearAlgebra/src/LinearAlgebra/Space.cpp (moved) * LinearAlgebra/src/LinearAlgebra/Space.hpp (moved) * LinearAlgebra/src/LinearAlgebra/Vector.cpp (moved) * LinearAlgebra/src/LinearAlgebra/Vector.hpp (moved) * LinearAlgebra/src/LinearAlgebra/VectorContent.cpp (moved) * LinearAlgebra/src/LinearAlgebra/VectorContent.hpp (moved) * LinearAlgebra/src/LinearAlgebra/VectorInterface.cpp (moved) * LinearAlgebra/src/LinearAlgebra/VectorInterface.hpp (moved) * LinearAlgebra/src/LinearAlgebra/VectorSet.hpp (moved) * LinearAlgebra/src/LinearAlgebra/defs.hpp (moved) * LinearAlgebra/src/LinearAlgebra/fast_functions.hpp (moved) * LinearAlgebra/src/LinearAlgebra/leastsquaremin.cpp (moved) * LinearAlgebra/src/LinearAlgebra/leastsquaremin.hpp (moved) * LinearAlgebra/src/LinearAlgebra/vector_ops.cpp (moved) * LinearAlgebra/src/LinearAlgebra/vector_ops.hpp (moved) * LinearAlgebra/src/unittests/LineUnitTest.cpp (moved) * LinearAlgebra/src/unittests/LineUnitTest.hpp (moved) * LinearAlgebra/src/unittests/LinearSystemOfEquationsUnitTest.cpp (moved) * LinearAlgebra/src/unittests/LinearSystemOfEquationsUnitTest.hpp (moved) * LinearAlgebra/src/unittests/Makefile.am (moved) * LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.cpp (moved) * LinearAlgebra/src/unittests/MatrixContentSymmetricUnitTest.hpp (moved) * LinearAlgebra/src/unittests/MatrixContentUnitTest.cpp (moved) * LinearAlgebra/src/unittests/MatrixContentUnitTest.hpp (moved) * LinearAlgebra/src/unittests/MatrixUnitTest.cpp (moved) * LinearAlgebra/src/unittests/MatrixUnitTest.hpp (moved) * LinearAlgebra/src/unittests/PlaneUnitTest.cpp (moved) * LinearAlgebra/src/unittests/PlaneUnitTest.hpp (moved) * LinearAlgebra/src/unittests/TestRunnerMain.cpp (added) * LinearAlgebra/src/unittests/UnitTestMain.cpp (added) * LinearAlgebra/src/unittests/VectorContentUnitTest.cpp (moved) * LinearAlgebra/src/unittests/VectorContentUnitTest.hpp (moved) * LinearAlgebra/src/unittests/VectorUnitTest.cpp (moved) * LinearAlgebra/src/unittests/VectorUnitTest.hpp (moved) * LinearAlgebra/tests/CodeChecks/Makefile.am (added) * LinearAlgebra/tests/CodeChecks/atlocal.in (added) * LinearAlgebra/tests/CodeChecks/testsuite-config_h.at (added) * LinearAlgebra/tests/CodeChecks/testsuite-memdebug.at (added) * LinearAlgebra/tests/CodeChecks/testsuite.at (added) * Makefile.am (modified) * bootstrap (modified) * build-aux/README (added) * config/depcomp (deleted) * config/install-sh (deleted) * config/ltmain.sh (deleted) * config/missing (deleted) * configure.ac (modified) * src/Actions/Makefile.am (modified) * src/Actions/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Graph/Makefile.am (modified) * src/Makefile.am (modified) * src/Parser/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) Moved LinearAlgebra from folder src/ into distinct sub-package. - ... Wed, 06 Apr 2011 13:50:42 GMT Frederik Heber [3e2225f] * configure.ac (modified) * src/Actions/unittests/Makefile.am (modified) * src/Descriptors/unittests/Makefile.am (modified) * src/Exceptions/CustomException.cpp (deleted) * src/Exceptions/CustomException.hpp (deleted) * src/Exceptions/Makefile.am (deleted) * src/Makefile.am (modified) * src/Parser/unittests/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/Shapes/unittests/Makefile.am (modified) * src/UIElements/CommandLineUI/unittests/Makefile.am (modified) * src/UIElements/Menu/unittests/Makefile.am (modified) * src/unittests/Makefile.am (modified) Removed subdir Exceptions and libMolecuilderExceptions. - changes ... Wed, 06 Apr 2011 13:50:42 GMT Frederik Heber [336e33] * src/Actions/Action.cpp (modified) * src/Actions/ValueStorage.cpp (modified) * src/Actions/ValueStorage.hpp (modified) * src/Exceptions/Makefile.am (modified) * src/Exceptions/MissingValueException.cpp (deleted) * src/Exceptions/MissingValueException.hpp (deleted) Removed MissingValueException from Exceptions. - is now ... Wed, 06 Apr 2011 13:50:42 GMT Frederik Heber [882678] * src/Actions/ValueStorage.cpp (modified) * src/Actions/ValueStorage.hpp (modified) * src/Exceptions/IllegalTypeException.cpp (deleted) * src/Exceptions/IllegalTypeException.hpp (deleted) * src/Exceptions/Makefile.am (modified) * src/LinearAlgebra/Exceptions.hpp (modified) Removed IllegalTypeException from Exceptions. - is now ... Wed, 06 Apr 2011 13:50:41 GMT Frederik Heber [b94634] * src/Exceptions/Makefile.am (modified) * src/Exceptions/NotOnSurfaceException.cpp (deleted) * src/Exceptions/NotOnSurfaceException.hpp (deleted) * src/Exceptions/ShapeException.cpp (deleted) * src/Exceptions/ShapeException.hpp (deleted) * src/Shapes/BaseShapes.cpp (modified) * src/Shapes/BaseShapes_impl.hpp (modified) * src/Shapes/Shape.cpp (modified) * src/Shapes/Shape.hpp (modified) * src/Shapes/ShapeExceptions.hpp (added) * src/Shapes/ShapeOps.cpp (modified) * src/Shapes/ShapeOps_impl.hpp (modified) * src/Shapes/Shape_impl.hpp (modified) Removed NotOnSurfaceException and ShapeException from Exceptions. - ... Wed, 06 Apr 2011 13:50:41 GMT Frederik Heber [b88fe4] * src/Descriptors/MoleculeFormulaDescriptor.cpp (modified) * src/Descriptors/MoleculeFormulaDescriptor.hpp (modified) * src/Exceptions/FormulaStringParseException.cpp (deleted) * src/Exceptions/FormulaStringParseException.hpp (deleted) * src/Exceptions/Makefile.am (modified) * src/Formula.cpp (modified) * src/Formula.hpp (modified) Removed Exceptions/FormulaStringParseException. - is now ... Wed, 06 Apr 2011 13:50:41 GMT Frederik Heber [00bb38] * src/LinearAlgebra/Makefile.am (modified) * src/LinearAlgebra/unittests/Makefile.am (modified) Removed libMolecuilderExceptions from LinearAlgebra. - now we may ...