source: tests/regression/Selection/Molecules/testsuite-selection-molecules.at@ d893672

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since d893672 was 6253ed, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: Added license disclaimer to every testfile .at of the testsuite as well.

  • so far, there was no disclaimer on the copyright of the code.
  • Property mode set to 100644
File size: 3.3 KB
RevLine 
[6253ed]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18#
19# MoleCuilder - creates and alters molecular systems
20# Copyright (C) 2008-2012 University of Bonn
21#
22# This program is free software: you can redistribute it and/or modify
23# it under the terms of the GNU General Public License as published by
24# the Free Software Foundation, either version 3 of the License, or
25# (at your option) any later version.
26#
27# This program is distributed in the hope that it will be useful,
28# but WITHOUT ANY WARRANTY; without even the implied warranty of
29# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
30# GNU General Public License for more details.
31#
32# You should have received a copy of the GNU General Public License
33# along with this program. If not, see <http://www.gnu.org/licenses/>.
34#
[170ba6]35AT_BANNER([MoleCuilder - Molecule selections])
36
37### Molecules ###
38
39# (un)select all molecules
[d70fff]40m4_include(Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at)
41m4_include(Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at)
[170ba6]42
43# clear molecule selection
44m4_include(Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at)
45
46# (un)select molecules by formula
[d70fff]47m4_include(Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at)
48m4_include(Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at)
[170ba6]49
50# (un)select molecule by id
[d70fff]51m4_include(Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at)
52m4_include(Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at)
[170ba6]53
54# (un)select molecule by name
[d70fff]55m4_include(Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at)
56m4_include(Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at)
[170ba6]57
58# (un)select molecule by order
[d70fff]59m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at)
60m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at)
61m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at)
62m4_include(Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at)
[170ba6]63
64# (un)select molecule from atom selection
[d70fff]65m4_include(Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at)
66m4_include(Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at)
[ebc499]67
68# invert molecule selection
69m4_include(Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at)
70
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