source: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at@ d8821e

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 d8821e was 0d97b4, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.
  • Property mode set to 100644
File size: 5.2 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#
[d70fff]18### 3. (un)select molecules by formula
19
20
21AT_SETUP([Selection - Molecule by formula])
[e611dc]22AT_KEYWORDS([selection molecule select-molecules-by-formula])
[d70fff]23
[7db9bd]24regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]25srcfile=mix.xyz
26testfile=test.xyz
27targetfile=water.xyz
28AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
29AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])
30AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
31
[7db9bd]32regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]33srcfile=mix.xyz
34testfile=test.xyz
35targetfile=ethanol.xyz
36AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
37AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])
38AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
39
[7db9bd]40regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]41srcfile=mix.xyz
42testfile=test.xyz
43targetfile=benzene.xyz
44AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
45AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])
46AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
47
48AT_CLEANUP
49
50
51AT_SETUP([Selection - Molecule by formula with Undo])
[e611dc]52AT_KEYWORDS([selection molecule select-molecules-by-formula undo])
[d70fff]53
[23958d]54comparisonfile=empty.xyz
[7db9bd]55regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]56srcfile=mix.xyz
57testfile=test.xyz
[23958d]58targetfile=empty1.xyz
[d70fff]59AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
60AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])
[23958d]61AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
[d70fff]62
[7db9bd]63regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]64srcfile=mix.xyz
65testfile=test.xyz
[23958d]66targetfile=empty2.xyz
[d70fff]67AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
68AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])
[23958d]69AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
[d70fff]70
[7db9bd]71regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]72srcfile=mix.xyz
73testfile=test.xyz
[23958d]74targetfile=empty3.xyz
[d70fff]75AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
76AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])
[23958d]77AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
[d70fff]78
79AT_CLEANUP
80
81
82AT_SETUP([Selection - Molecule by formula with Redo])
[e611dc]83AT_KEYWORDS([selection molecule select-molecules-by-formula redo])
[d70fff]84
[7db9bd]85regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]86srcfile=mix.xyz
87testfile=test.xyz
88targetfile=water.xyz
89AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
90AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])
91AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
92
[7db9bd]93regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]94srcfile=mix.xyz
95testfile=test.xyz
96targetfile=ethanol.xyz
97AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
98AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])
99AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
100
[7db9bd]101regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByFormula"
[d70fff]102srcfile=mix.xyz
103testfile=test.xyz
104targetfile=benzene.xyz
105AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
106AT_CHECK([../../molecuilder -i $testfile -I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])
107AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
108
109AT_CLEANUP
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