source: tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at@ c8f12e

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 v1.3.7
Last change on this file since c8f12e was 6253ed, checked in by Frederik Heber <heber@…>, 12 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: 5.1 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### 6. (un)select atom by order
36
37AT_SETUP([Selection - atom with specific order])
38AT_KEYWORDS([selection order atom select-atom-by-order])
39# go through all possible orders (0-7) and removed
40i=1
41while test $i -le 8; do
42 let id=$i-1
43 file=id${id}_missing.xyz
44 # normal
45 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
46 AT_CHECK([chmod u+w $file], 0)
47 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} -r], [], [ignore], [ignore])
48 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
49 ((i+=1))
50done
51# go through all possible orders (0-7) and removed
52i=1
53while test $i -le 8; do
54 let id=8-$i
55 file=id${id}_missing.xyz
56 # normal
57 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
58 AT_CHECK([chmod u+w $file], 0)
59 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} -r], [], [ignore], [ignore])
60 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
61 ((i+=1))
62done
63AT_CLEANUP
64
65
66AT_SETUP([Selection - atom with specific order with Undo])
67AT_KEYWORDS([selection order atom select-atom-by-order undo])
68# go through all possible ids (0-7) and removed
69i=1
70while test $i -le 8; do
71 let id=$i-1
72 file=id${id}_missing.xyz
73 # undo
74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
75 AT_CHECK([chmod u+w $file], 0)
76 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} --undo -r], [], [ignore], [ignore])
77 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
78 ((i+=1))
79done
80# go reverse through all possible ids (0-7) and removed
81i=1
82while test $i -le 8; do
83 let id=8-$i
84 file=id${id}_missing.xyz
85 # undo
86 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
87 AT_CHECK([chmod u+w $file], 0)
88 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} --undo -r], [], [ignore], [ignore])
89 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
90 ((i+=1))
91done
92AT_CLEANUP
93
94
95AT_SETUP([Selection - atom with specific order with Redo])
96AT_KEYWORDS([selection order atom select-atom-by-order redo])
97# go through all possible ids (0-7) and removed
98i=1
99while test $i -le 8; do
100 let id=$i-1
101 file=id${id}_missing.xyz
102 # redo
103 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
104 AT_CHECK([chmod u+w $file], 0)
105 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order ${i} --undo --redo -r], [], [ignore], [ignore])
106 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
107 ((i+=1))
108done
109# go reverse through all possible ids (0-7) and removed
110i=1
111while test $i -le 8; do
112 let id=8-$i
113 file=id${id}_missing.xyz
114 # redo
115 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
116 AT_CHECK([chmod u+w $file], 0)
117 AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-order -${i} --undo --redo -r], [], [ignore], [ignore])
118 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
119 ((i+=1))
120done
121AT_CLEANUP
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