source: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at@ 25f8f7

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 Candidate_v1.7.0 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 25f8f7 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: 6.2 KB
Line 
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#
35### 3. (un)select molecules by formula
36
37
38AT_SETUP([Unselection - Molecule by formula])
39AT_KEYWORDS([unselection molecule unselect-molecules-by-formula])
40
41regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
42srcfile=mix.xyz
43testfile=test.xyz
44targetfile=water_missing.xyz
45AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
46AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
47AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
48
49regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
50srcfile=mix.xyz
51testfile=test.xyz
52targetfile=ethanol_missing.xyz
53AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
54AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
55AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
56
57regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
58srcfile=mix.xyz
59testfile=test.xyz
60targetfile=benzene_missing.xyz
61AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
62AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
63AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
64
65AT_CLEANUP
66
67
68AT_SETUP([Unselection - Molecule by formula with Undo])
69AT_KEYWORDS([unselection molecule unselect-molecules-by-formula undo])
70
71comparisonfile=mix.xyz
72regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
73srcfile=mix.xyz
74testfile=test.xyz
75targetfile=mix1.xyz
76AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
77AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
78AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
79
80regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
81srcfile=mix.xyz
82testfile=test.xyz
83targetfile=mix2.xyz
84AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
85AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
86AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
87
88regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
89srcfile=mix.xyz
90testfile=test.xyz
91targetfile=mix3.xyz
92AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
93AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
94AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
95
96AT_CLEANUP
97
98
99AT_SETUP([Unselection - Molecule by formula with Redo])
100AT_KEYWORDS([unselection molecule unselect-molecules-by-formula redo])
101
102regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
103srcfile=mix.xyz
104testfile=test.xyz
105targetfile=water_missing.xyz
106AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
107AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
108AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
109
110regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
111srcfile=mix.xyz
112testfile=test.xyz
113targetfile=ethanol_missing.xyz
114AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
115AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
116AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
117
118regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
119srcfile=mix.xyz
120testfile=test.xyz
121targetfile=benzene_missing.xyz
122AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
123AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
124AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
125
126AT_CLEANUP
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