source: tests/GuiChecks/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at@ 72b467

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 72b467 was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.
  • Property mode set to 100644
File size: 8.6 KB
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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### 3. (un)select molecules by formula
19
20
21AT_SETUP([Selection - Molecule by formula])
22AT_KEYWORDS([selection molecule select-molecules-by-formula])
23
24regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
25srcfile=mix.xyz
26testfile=test.xyz
27targetfile=water.xyz
28AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
29AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula H2O -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
30AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
31AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
32AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
33
34regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
35srcfile=mix.xyz
36testfile=test.xyz
37targetfile=ethanol.xyz
38AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
39AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula "C2H5(OH)" -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
40AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
41AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
42AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
43
44regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
45srcfile=mix.xyz
46testfile=test.xyz
47targetfile=benzene.xyz
48AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
49AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula C6H6 -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
50AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
51AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
52AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
53
54AT_CLEANUP
55
56
57AT_SETUP([Selection - Molecule by formula with Undo])
58AT_KEYWORDS([selection molecule select-molecules-by-formula undo])
59
60comparisonfile=empty.xyz
61regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
62srcfile=mix.xyz
63testfile=test.xyz
64targetfile=empty1.xyz
65AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
66AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
67AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
68AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
69AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
70
71regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
72srcfile=mix.xyz
73testfile=test.xyz
74targetfile=empty2.xyz
75AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
76AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
77AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
78AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
79AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
80
81regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
82srcfile=mix.xyz
83testfile=test.xyz
84targetfile=empty3.xyz
85AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
86AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
87AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
88AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
89AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
90
91AT_CLEANUP
92
93
94AT_SETUP([Selection - Molecule by formula with Redo])
95AT_KEYWORDS([selection molecule select-molecules-by-formula redo])
96
97regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
98srcfile=mix.xyz
99testfile=test.xyz
100targetfile=water.xyz
101AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
102AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula H2O --undo --redo -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
103AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
104AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
105AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
106
107regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
108srcfile=mix.xyz
109testfile=test.xyz
110targetfile=ethanol.xyz
111AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
112AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
113AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
114AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
115AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
116
117regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
118srcfile=mix.xyz
119testfile=test.xyz
120targetfile=benzene.xyz
121AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
122AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile --no-dry-run --store-session session-selection-select-molecules-by-formula.py --session-type python], 0, [stdout], [stderr])
123AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecules-by-formula.py >session-selection-select-molecules-by-formula_new.py], 0, [ignore], [ignore])
124AT_CHECK([../../molecuilderguitest session-selection-select-molecules-by-formula_new.py], 0, [stdout], [stderr])
125AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
126
127AT_CLEANUP
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