source: tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-molecule-by-order.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: 12.2 KB
Line 
1### (un)select molecules by order
2
3
4AT_SETUP([Selection - Molecule by order, forward])
5AT_KEYWORDS([selection,molecule])
6
7regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
8srcfile=twowater.xyz
9testfile=test.xyz
10targetfile=water_id0.xyz
11AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
12AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 1 -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/MoleculeByOrder"
16srcfile=twowater.xyz
17testfile=test.xyz
18targetfile=water_id1.xyz
19AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
20AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr])
21AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
22
23AT_CLEANUP
24
25
26AT_SETUP([Selection - Molecule by order, forward with Undo])
27AT_KEYWORDS([selection,molecule])
28
29regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
30srcfile=twowater.xyz
31testfile=test.xyz
32targetfile=empty.xyz
33AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
34AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr])
35AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
36
37regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
38srcfile=twowater.xyz
39testfile=test.xyz
40targetfile=empty.xyz
41AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
42AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr])
43AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
44
45AT_CLEANUP
46
47
48AT_SETUP([Selection - Molecule by order, forward with Redo])
49AT_KEYWORDS([selection,molecule])
50
51regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
52srcfile=twowater.xyz
53testfile=test.xyz
54targetfile=water_id0.xyz
55AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
56AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
57AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
58
59regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
60srcfile=twowater.xyz
61testfile=test.xyz
62targetfile=water_id1.xyz
63AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
64AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
65AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
66
67AT_CLEANUP
68
69
70AT_SETUP([Selection - Molecule by order, backward])
71AT_KEYWORDS([selection,molecule])
72
73regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
74srcfile=twowater.xyz
75testfile=test.xyz
76targetfile=water_id0.xyz
77AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
78AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr])
79AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
80
81regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
82srcfile=twowater.xyz
83testfile=test.xyz
84targetfile=water_id1.xyz
85AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
86AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr])
87AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
88
89AT_CLEANUP
90
91
92AT_SETUP([Selection - Molecule by order, backward with Undo])
93AT_KEYWORDS([selection,molecule])
94
95regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
96srcfile=twowater.xyz
97testfile=test.xyz
98targetfile=empty.xyz
99AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
100AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr])
101AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
102
103regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
104srcfile=twowater.xyz
105testfile=test.xyz
106targetfile=empty.xyz
107AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
108AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr])
109AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
110
111AT_CLEANUP
112
113
114AT_SETUP([Selection - Molecule by order, backward with Redo])
115AT_KEYWORDS([selection,molecule])
116
117regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
118srcfile=twowater.xyz
119testfile=test.xyz
120targetfile=water_id0.xyz
121AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
122AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
123AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
124
125regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
126srcfile=twowater.xyz
127testfile=test.xyz
128targetfile=water_id1.xyz
129AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
130AT_CHECK([../../molecuilder -i $testfile -I --select-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
131AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
132
133AT_CLEANUP
134
135
136AT_SETUP([Unselection - Molecule by order, forward])
137AT_KEYWORDS([selection,molecule])
138
139regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
140srcfile=twowater.xyz
141testfile=test.xyz
142targetfile=water_id1.xyz
143AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
144AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 -s $targetfile], 0, [stdout], [stderr])
145AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
146
147regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
148srcfile=twowater.xyz
149testfile=test.xyz
150targetfile=water_id0.xyz
151AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
152AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr])
153AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
154
155AT_CLEANUP
156
157
158AT_SETUP([Unselection - Molecule by order, forward with Undo])
159AT_KEYWORDS([selection,molecule])
160
161regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
162srcfile=twowater.xyz
163testfile=test.xyz
164targetfile=twowater.xyz
165AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
166AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr])
167AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
168
169regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
170srcfile=twowater.xyz
171testfile=test.xyz
172targetfile=twowater.xyz
173AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
174AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr])
175AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
176
177AT_CLEANUP
178
179
180AT_SETUP([Unselection - Molecule by order, forward with Redo])
181AT_KEYWORDS([selection,molecule])
182
183regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
184srcfile=twowater.xyz
185testfile=test.xyz
186targetfile=water_id1.xyz
187AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
188AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
189AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
190
191regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
192srcfile=twowater.xyz
193testfile=test.xyz
194targetfile=water_id0.xyz
195AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
196AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
197AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
198
199AT_CLEANUP
200
201
202AT_SETUP([Selection - Molecule by order, backward])
203AT_KEYWORDS([selection,molecule])
204
205regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
206srcfile=twowater.xyz
207testfile=test.xyz
208targetfile=water_id1.xyz
209AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
210AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr])
211AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
212
213regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
214srcfile=twowater.xyz
215testfile=test.xyz
216targetfile=water_id0.xyz
217AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
218AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr])
219AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
220
221AT_CLEANUP
222
223
224AT_SETUP([Selection - Molecule by order, backward with Undo])
225AT_KEYWORDS([selection,molecule])
226
227regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
228srcfile=twowater.xyz
229testfile=test.xyz
230targetfile=twowater.xyz
231AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
232AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr])
233AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
234
235regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
236srcfile=twowater.xyz
237testfile=test.xyz
238targetfile=twowater.xyz
239AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
240AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr])
241AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
242
243AT_CLEANUP
244
245
246AT_SETUP([Selection - Molecule by order, backward with Redo])
247AT_KEYWORDS([selection,molecule])
248
249regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
250srcfile=twowater.xyz
251testfile=test.xyz
252targetfile=water_id1.xyz
253AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
254AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr])
255AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
256
257regressionpath="${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Molecules/MoleculeByOrder"
258srcfile=twowater.xyz
259testfile=test.xyz
260targetfile=water_id0.xyz
261AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
262AT_CHECK([../../molecuilder -i $testfile -I --select-all-molecules --unselect-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])
263AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
264
265AT_CLEANUP
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