# # ChangeLog for tests/regression/Filling # # Generated by Trac 1.4.4 # Apr 12, 2025, 10:52:05 PM Fri, 04 Feb 2011 19:00:02 GMT Frederik Heber <heber@…> [08e6c8] * tests/regression/Filling/FillVoidWithMolecule/post/empty.xyz (moved) * tests/regression/Filling/FillVoidWithMolecule/post/tensid.data (moved) * tests/regression/Filling/FillVoidWithMolecule/post/test.conf (moved) * tests/regression/Filling/FillVoidWithMolecule/post/test.xyz (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/tensid.data (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/test.conf (moved) * tests/regression/Filling/FillVoidWithMolecule/pre/water.data (moved) * tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at (moved) * tests/regression/Filling/FillWithMolecule/post/test.conf (moved) * tests/regression/Filling/FillWithMolecule/pre/test.conf (moved) * tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at (moved) * tests/regression/Filling/SuspendInWater/pre/test.conf (moved) * tests/regression/Filling/SuspendInWater/testsuite-suspend-in-water.at (added) * tests/regression/Filling/testsuite-filling.at (modified) * tests/regression/Filling/testsuite-suspend-in-water.at (deleted) * tests/regression/Makefile.am (modified) Changed regression testsuite structure of Filling. - all numbered ... Thu, 03 Feb 2011 09:51:18 GMT Frederik Heber <heber@…> [9df680] * src/atom.cpp (modified) * src/boundary.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * tests/regression/Filling/3/post/tensid.data (modified) * tests/regression/Filling/3/post/test.xyz (modified) FIX: FillVoidWithMolecule() now centers filler molecule at its center ... Thu, 03 Feb 2011 09:51:18 GMT Frederik Heber <heber@…> [d6f886] * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.def (modified) * tests/regression/Filling/testsuite-fill-void-with-molecule.at (moved) * tests/regression/Filling/testsuite-fill-with-molecule.at (added) * tests/regression/Filling/testsuite-filling.at (added) * tests/regression/Filling/testsuite-suspend-in-water.at (added) * tests/regression/Makefile.am (modified) * tests/regression/testsuite.at (modified) changed stupid --lengths parameter of fill...-with-molecule into ... Thu, 03 Feb 2011 09:51:18 GMT Frederik Heber <heber@…> [66fd49] * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (modified) * src/Box.cpp (modified) * src/Box.hpp (modified) * src/LinearAlgebra/RealSpaceMatrix.cpp (modified) * src/LinearAlgebra/RealSpaceMatrix.hpp (modified) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * tests/regression/Filling/3/post/empty.xyz (added) * tests/regression/Filling/3/post/tensid.data (modified) * tests/regression/Filling/3/post/test.xyz (modified) * tests/regression/testsuite-filling.at (modified) Rewrite of FillVoidWithMoleculeAction. FillVoidWithMoleculeAction: ... Sat, 28 Aug 2010 06:08:52 GMT Frederik Heber <heber@…> [eee966] * src/Actions/Makefile.am (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp (added) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.def (added) * src/Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp (added) * src/boundary.cpp (modified) * src/boundary.hpp (modified) * tests/regression/Filling/3/post/tensid.data (added) * tests/regression/Filling/3/post/test.conf (added) * tests/regression/Filling/3/post/test.xyz (added) * tests/regression/Filling/3/pre/tensid.data (added) * tests/regression/Filling/3/pre/test.conf (added) * tests/regression/Filling/3/pre/water.data (added) * tests/regression/testsuite-filling.at (modified) New Action FillVoidWithMoleculeAction. - in contrast to ... Wed, 23 Jun 2010 15:52:50 GMT Frederik Heber <heber@…> [35b698] * src/Actions/FragmentationAction/FragmentationAction.cpp (modified) * src/Actions/MapOfActions.cpp (modified) * src/Actions/MoleculeAction/FillWithMoleculeAction.cpp (modified) * src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp (modified) * src/Actions/MoleculeAction/SaveAdjacencyAction.cpp (modified) * src/Actions/MoleculeAction/SaveBondsAction.cpp (modified) * src/Legacy/oldmenu.cpp (modified) * src/Makefile.am (modified) * src/Parser/PcpParser.cpp (modified) * src/Parser/PcpParser.hpp (modified) * src/World.cpp (modified) * src/builder.cpp (modified) * src/config.cpp (modified) * src/config.hpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_dynamics.cpp (modified) * src/molecule_fragmentation.cpp (modified) * src/molecule_graph.cpp (modified) * src/moleculelist.cpp (modified) * src/unittests/Makefile.am (modified) * tests/regression/Domain/6/post/test-x.conf.xyz (modified) * tests/regression/Domain/6/post/test-y.conf.xyz (modified) * tests/regression/Domain/6/post/test-z.conf.xyz (modified) * tests/regression/Domain/6/post/test.conf.xyz (modified) * tests/regression/Filling/1/post/test.conf (modified) * tests/regression/Simple_configuration/2/post/test.conf.xyz (modified) * tests/regression/Simple_configuration/3/post/test.conf.xyz (modified) * tests/regression/Simple_configuration/4/post/test.conf (modified) * tests/regression/Simple_configuration/4/post/test.conf.xyz (modified) * tests/regression/Simple_configuration/5/post/test.conf (modified) * tests/regression/Simple_configuration/8/post/test.conf.xyz (modified) * tests/regression/testsuite-fragmentation.at (modified) BIG CHANGE: config::load and config::save in ... Sat, 19 Jun 2010 15:54:47 GMT Frederik Heber <heber@…> [274d45] * src/Hbondangle.db (modified) * src/Hbonddistance.db (modified) * src/config.cpp (modified) * src/molecule.cpp (modified) * src/molecule.hpp (modified) * src/molecule_pointcloud.cpp (modified) * src/moleculelist.cpp (modified) * src/orbitals.db (modified) * src/periodentafel.cpp (modified) * src/valence.db (modified) * tests/regression/Domain/2/post/test.conf (modified) * tests/regression/Domain/3/post/test.conf (modified) * tests/regression/Domain/4/post/test.conf (modified) * tests/regression/Domain/5/post/test.conf (modified) * tests/regression/Filling/1/post/test.conf (modified) * tests/regression/Filling/1/pre/test.conf (modified) * tests/regression/Molecules/6/post/test.conf (modified) * tests/regression/Molecules/6/pre/test.conf (modified) * tests/regression/Molecules/7/post/test.conf (modified) * tests/regression/Molecules/7/pre/test.conf (modified) * tests/regression/Simple_configuration/2/post/test.conf (modified) * tests/regression/Simple_configuration/3/post/test.conf (modified) * tests/regression/Simple_configuration/4/post/test.conf (modified) * tests/regression/Simple_configuration/5/post/test.conf (modified) * tests/regression/Tesselation/3/post/NonConvexEnvelope.dat (modified) * tests/regression/Tesselation/3/post/NonConvexEnvelope.r3d (modified) * tests/regression/testsuite-tesselation.at (modified) FIX: Atoms were stored not in the sequence they were loaded. 1. The ... Tue, 01 Jun 2010 21:04:17 GMT Frederik Heber <heber@…> [e0aee2b] * src/boundary.cpp (modified) * tests/regression/Filling/1/post/test.conf (modified) Bugfix of FillBoxWithMolecule() and Testfix of Filling/1 - BUGFIX: ... Sun, 30 May 2010 19:05:43 GMT Frederik Heber <heber@…> [746c57] * tests/regression/Filling/2/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-u' (suspend in water) to testsuite. - this is broken ... Sun, 30 May 2010 14:46:39 GMT Frederik Heber <heber@…> [1325ba] * tests/regression/Filling/1/post/test.conf (added) * tests/regression/Filling/1/pre/test.conf (added) * tests/regression/testsuite.at (modified) Added case '-F' (filling with molecule) to testsuite.