source: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at@ 7c958e

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 Candidate_v1.7.1 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 7c958e was 7c958e, checked in by Frederik Heber <heber@…>, 15 years ago

Removed CheckCommand.sh in Selection/Molecules.

  • multiple inclusion is currently not handled by autoconf in test part.
  • Property mode set to 100644
File size: 8.9 KB
Line 
1### 3. (un)select molecules by formula
2
3
4AT_SETUP([Selection - Molecule by formula])
5AT_KEYWORDS([selection,molecule])
6
7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
8srcfile=mix.xyz
9testfile=test.xyz
10targetfile=water.xyz
11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
12AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
13AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
14
15regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
16srcfile=mix.xyz
17testfile=test.xyz
18targetfile=ethanol.xyz
19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
20AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
21AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
22
23regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
24srcfile=mix.xyz
25testfile=test.xyz
26targetfile=benzene.xyz
27AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
28AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
30
31AT_CLEANUP
32
33
34AT_SETUP([Selection - Molecule by formula with Undo])
35AT_KEYWORDS([selection,molecule])
36
37regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
38srcfile=mix.xyz
39testfile=test.xyz
40targetfile=empty.xyz
41AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
42AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
43AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
44
45regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
46srcfile=mix.xyz
47testfile=test.xyz
48targetfile=empty.xyz
49AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
50AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
51AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
52
53regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
54srcfile=mix.xyz
55testfile=test.xyz
56targetfile=empty.xyz
57AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
58AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
59AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
60
61AT_CLEANUP
62
63
64AT_SETUP([Selection - Molecule by formula with Redo])
65AT_KEYWORDS([selection,molecule])
66
67regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
68srcfile=mix.xyz
69testfile=test.xyz
70targetfile=water.xyz
71AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
72AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
73AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
74
75regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
76srcfile=mix.xyz
77testfile=test.xyz
78targetfile=ethanol.xyz
79AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
80AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
81AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
82
83regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
84srcfile=mix.xyz
85testfile=test.xyz
86targetfile=benzene.xyz
87AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
88AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
89AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
90
91AT_CLEANUP
92
93
94AT_SETUP([Unselection - Molecule by formula])
95AT_KEYWORDS([selection,molecule])
96
97regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
98srcfile=mix.xyz
99testfile=test.xyz
100targetfile=water_missing.xyz
101AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
102AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
103AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
104
105regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
106srcfile=mix.xyz
107testfile=test.xyz
108targetfile=ethanol_missing.xyz
109AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
110AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
111AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
112
113regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
114srcfile=mix.xyz
115testfile=test.xyz
116targetfile=benzene_missing.xyz
117AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
118AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
119AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
120
121AT_CLEANUP
122
123
124AT_SETUP([Unselection - Molecule by formula with Undo])
125AT_KEYWORDS([selection,molecule])
126
127regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
128srcfile=mix.xyz
129testfile=test.xyz
130targetfile=mix.xyz
131AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
132AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
133AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
134
135regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
136srcfile=mix.xyz
137testfile=test.xyz
138targetfile=mix.xyz
139AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
140AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
141AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
142
143regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
144srcfile=mix.xyz
145testfile=test.xyz
146targetfile=mix.xyz
147AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
148AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
149AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
150
151AT_CLEANUP
152
153
154AT_SETUP([Unselection - Molecule by formula with Redo])
155AT_KEYWORDS([selection,molecule])
156
157regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
158srcfile=mix.xyz
159testfile=test.xyz
160targetfile=water_missing.xyz
161AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
162AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
163AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
164
165regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
166srcfile=mix.xyz
167testfile=test.xyz
168targetfile=ethanol_missing.xyz
169AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
170AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
171AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
172
173regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByFormula"
174srcfile=mix.xyz
175testfile=test.xyz
176targetfile=benzene_missing.xyz
177AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
178AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
179AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
180
181AT_CLEANUP
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